Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
annotate test-data/Si.castep @ 4:ec5f6b22417c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:27:15 +0000 |
| parents | e4097a3e3e75 |
| children |
| rev | line source |
|---|---|
|
0
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
1 +-------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
2 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
3 | CCC AA SSS TTTTT EEEEE PPPP | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
4 | C A A S T E P P | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
5 | C AAAA SS T EEE PPPP | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
6 | C A A S T E P | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
7 | CCC A A SSS T EEEEE P | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
8 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
9 +-------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
10 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
11 | Welcome to Academic Release CASTEP version 18.1 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
12 | Ab Initio Total Energy Program | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
13 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
14 | Authors: | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
15 | M. Segall, M. Probert, C. Pickard, P. Hasnip, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
16 | S. Clark, K. Refson, J. R. Yates, M. Payne | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
17 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
18 | Contributors: | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
19 | P. Lindan, P. Haynes, J. White, V. Milman, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
20 | N. Govind, M. Gibson, P. Tulip, V. Cocula, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
21 | B. Montanari, D. Quigley, M. Glover, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
22 | L. Bernasconi, A. Perlov, M. Plummer, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
23 | E. McNellis, J. Meyer, J. Gale, D. Jochym | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
24 | J. Aarons, B. Walker, R. Gillen, D. Jones | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
25 | T. Green, I. J. Bush, C. J. Armstrong, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
26 | E. J. Higgins, E. L. Brown, M. S. McFly, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
27 | J. Wilkins, B-C. Shih, P. J. P. Byrne | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
28 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
29 | Copyright (c) 2000 - 2017 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
30 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
31 | Distributed under the terms of an | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
32 | Agreement between the United Kingdom | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
33 | Car-Parrinello (UKCP) Consortium, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
34 | Daresbury Laboratory and Accelrys, Inc. | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
35 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
36 | Please cite | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
37 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
38 | "First principles methods using CASTEP" | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
39 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
40 | Zeitschrift fuer Kristallographie | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
41 | 220(5-6) pp. 567-570 (2005) | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
42 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
43 | S. J. Clark, M. D. Segall, C. J. Pickard, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
44 | P. J. Hasnip, M. J. Probert, K. Refson, | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
45 | M. C. Payne | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
46 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
47 | in all publications arising from | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
48 | your use of CASTEP | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
49 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
50 +-------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
51 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
52 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
53 Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
54 from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
55 Compiler: Intel Fortran 17.0.2.174; Optimisation: fast |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
56 MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
57 FFT Lib : mkl |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
58 Fundamental constants values: CODATA 2014 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
59 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
60 Run started: Mon, 06 Sep 2021 11:25:23 +0100 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
61 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
62 Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
63 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
64 Converged in 54 iterations to an ae energy of -7886.857 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
65 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
66 ============================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
67 | Pseudopotential Report - Date of generation 6-09-2021 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
68 ------------------------------------------------------------ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
69 | Element: Si Ionic charge: 4.00 Level of theory: PBE | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
70 | Atomic Solver: Koelling-Harmon | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
71 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
72 | Reference Electronic Structure | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
73 | Orbital Occupation Energy | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
74 | 3s 2.000 -0.397 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
75 | 3p 2.000 -0.150 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
76 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
77 | Pseudopotential Definition | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
78 | Beta l e Rc scheme norm | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
79 | 1 0 -0.397 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
80 | 2 0 0.250 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
81 | 3 1 -0.150 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
82 | 4 1 0.250 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
83 | 5 2 0.000 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
84 | 6 2 0.250 1.797 qc 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
85 | loc 3 0.000 1.797 pn 0 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
86 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
87 | Augmentation charge Rinner = 1.255 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
88 | Partial core correction Rc = 1.255 | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
89 ------------------------------------------------------------ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
90 | "3|1.8|5|6|7|30:31:32" | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
91 ------------------------------------------------------------ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
92 | Author: Chris J. Pickard, Cambridge University | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
93 ============================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
94 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
95 Pseudo atomic calculation performed for Si 3s2 3p2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
96 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
97 Converged in 23 iterations to a total energy of -165.0674 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
98 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
99 Calculation not parallelised. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
100 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
101 ************************************ Title ************************************ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
102 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
103 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
104 ***************************** General Parameters ****************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
105 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
106 output verbosity : normal (1) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
107 write checkpoint data to : Si.check |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
108 type of calculation : geometry optimization |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
109 stress calculation : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
110 density difference calculation : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
111 electron localisation func (ELF) calculation : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
112 Hirshfeld analysis : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
113 unlimited duration calculation |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
114 timing information : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
115 memory usage estimate : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
116 write extra output files : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
117 write final potential to formatted file : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
118 write final density to formatted file : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
119 write structure in CELL formatted file : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
120 write BibTeX reference list : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
121 write OTFG pseudopotential files : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
122 write electrostatic potential file : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
123 write bands file : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
124 checkpoint writing : both castep_bin and check files |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
125 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
126 output length unit : A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
127 output mass unit : amu |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
128 output time unit : ps |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
129 output charge unit : e |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
130 output spin unit : hbar/2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
131 output energy unit : eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
132 output force unit : eV/A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
133 output velocity unit : A/ps |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
134 output pressure unit : GPa |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
135 output inv_length unit : 1/A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
136 output frequency unit : cm-1 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
137 output force constant unit : eV/A**2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
138 output volume unit : A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
139 output IR intensity unit : (D/A)**2/amu |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
140 output dipole unit : D |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
141 output efield unit : eV/A/e |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
142 output entropy unit : J/mol/K |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
143 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
144 wavefunctions paging : none |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
145 random number generator seed : randomised (112523545) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
146 data distribution : optimal for this architecture |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
147 optimization strategy : maximize speed(+++) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
148 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
149 *********************** Exchange-Correlation Parameters *********************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
150 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
151 using functional : Perdew Burke Ernzerhof |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
152 relativistic treatment : Koelling-Harmon |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
153 DFT+D: Semi-empirical dispersion correction : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
154 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
155 ************************* Pseudopotential Parameters ************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
156 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
157 pseudopotential representation : reciprocal space |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
158 <beta|phi> representation : reciprocal space |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
159 spin-orbit coupling : off |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
160 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
161 **************************** Basis Set Parameters ***************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
162 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
163 plane wave basis set cut-off : 450.0000 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
164 size of standard grid : 1.7500 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
165 size of fine gmax : 19.0188 1/A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
166 finite basis set correction : automatic |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
167 number of sample energies : 3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
168 sample spacing : 5.0000 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
169 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
170 **************************** Electronic Parameters **************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
171 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
172 number of electrons : 32.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
173 net charge of system : 0.000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
174 treating system as non-spin-polarized |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
175 number of bands : 20 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
176 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
177 ********************* Electronic Minimization Parameters ********************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
178 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
179 Method: Treating system as metallic with density mixing treatment of electrons, |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
180 and number of SD steps : 1 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
181 and number of CG steps : 4 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
182 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
183 total energy / atom convergence tol. : 0.1000E-08 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
184 eigen-energy convergence tolerance : 0.5000E-09 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
185 max force / atom convergence tol. : ignored |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
186 convergence tolerance window : 3 cycles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
187 max. number of SCF cycles : 100 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
188 number of fixed-spin iterations : 10 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
189 smearing scheme : Gaussian |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
190 smearing width : 0.2000 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
191 Fermi energy convergence tolerance : 0.2721E-13 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
192 periodic dipole correction : NONE |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
193 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
194 ************************** Density Mixing Parameters ************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
195 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
196 density-mixing scheme : Broyden |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
197 max. length of mixing history : 20 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
198 charge density mixing amplitude : 0.8000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
199 cut-off energy for mixing : 450.0 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
200 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
201 *********************** Population Analysis Parameters ************************ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
202 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
203 Population analysis with cutoff : 3.000 A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
204 Population analysis output : summary and pdos components |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
205 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
206 ********************** Geometry Optimization Parameters *********************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
207 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
208 optimization method : LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
209 max. no. of LBFGS updates : unbounded |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
210 variable cell method : fixed basis quality |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
211 max. number of steps : 100 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
212 estimated bulk modulus : 500.0 GPa |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
213 estimated <frequency> : 1668. cm-1 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
214 geom line minimiser : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
215 with line minimiser tolerance : 0.4000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
216 total energy convergence tolerance : 0.2000E-04 eV/atom |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
217 max ionic |force| tolerance : 0.5000E-01 eV/A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
218 max ionic |displacement| tolerance : 0.1000E-02 A |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
219 max |stress component| tolerance : 0.1000 GPa |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
220 convergence tolerance window : 2 steps |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
221 backup results every : 3600 seconds |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
222 write geom trajectory file : on |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
223 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
224 ******************************************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
225 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
226 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
227 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
228 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
229 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
230 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
231 5.3810000 0.0000000 0.0000000 1.167661272 0.000000000 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
232 0.0000000 5.3810000 0.0000000 0.000000000 1.167661272 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
233 0.0000000 0.0000000 5.3810000 0.000000000 0.000000000 1.167661272 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
234 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
235 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
236 a = 5.381000 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
237 b = 5.381000 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
238 c = 5.381000 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
239 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
240 Current cell volume = 155.807721 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
241 density = 1.442059 AMU/A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
242 = 2.394596 g/cm^3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
243 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
244 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
245 Cell Contents |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
246 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
247 Total number of ions in cell = 8 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
248 Total number of species in cell = 1 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
249 Max number of any one species = 8 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
250 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
251 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
252 x Element Atom Fractional coordinates of atoms x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
253 x Number u v w x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
254 x----------------------------------------------------------x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
255 x Si 1 0.000000 0.000000 0.000000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
256 x Si 2 0.750000 0.750000 0.250000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
257 x Si 3 0.500000 0.000000 0.500000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
258 x Si 4 0.750000 0.250000 0.750000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
259 x Si 5 0.000000 0.500000 0.500000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
260 x Si 6 0.250000 0.250000 0.250000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
261 x Si 7 0.250000 0.750000 0.750000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
262 x Si 8 0.500000 0.500000 0.000000 x |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
263 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
264 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
265 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
266 No user defined ionic velocities |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
267 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
268 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
269 Details of Species |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
270 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
271 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
272 Mass of species in AMU |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
273 Si 28.0855000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
274 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
275 Electric Quadrupole Moment (Barn) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
276 Si 1.0000000 No Isotope Defined |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
277 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
278 Files used for pseudopotentials: |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
279 Si 3|1.8|5|6|7|30:31:32 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
280 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
281 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
282 k-Points For BZ Sampling |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
283 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
284 MP grid size for SCF calculation is 2 2 2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
285 with an offset of 0.000 0.000 0.000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
286 Number of kpoints used = 1 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
287 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
288 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
289 Symmetry and Constraints |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
290 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
291 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
292 Cell is a supercell containing 4 primitive cells |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
293 Maximum deviation from symmetry = 0.00000 ANG |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
294 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
295 Number of symmetry operations = 192 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
296 Number of ionic constraints = 3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
297 Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
298 Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
299 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
300 Set iprint > 1 for details on symmetry rotations/translations |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
301 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
302 Centre of mass is constrained |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
303 Set iprint > 1 for details of linear ionic constraints |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
304 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
305 Number of cell constraints= 5 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
306 Cell constraints are: 1 1 1 0 0 0 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
307 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
308 External pressure/stress (GPa) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
309 0.00000 0.00000 0.00000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
310 0.00000 0.00000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
311 0.00000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
312 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
313 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
314 | Memory Disk | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
315 | Baseline code, static data and system overhead 147.0 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
316 | BLAS internal memory storage 0.0 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
317 | Model and support data 96.5 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
318 | Electronic energy minimisation requirements 18.1 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
319 | Force calculation requirements 6.8 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
320 | ----------------------------- | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
321 | Approx. total storage required per process 261.6 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
322 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
323 | Requirements will fluctuate during execution and may exceed these estimates | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
324 +-----------------------------------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
325 Calculating finite basis set correction with 3 cut-off energies. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
326 Finite basis spacing too small - increasing from 5.000 eV to 5.500 eV. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
327 Calculating total energy with cut-off of 439.000 eV. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
328 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
329 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
330 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
331 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
332 Initial -5.64101230E+001 0.00000000E+000 4.47 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
333 1 -1.26087137E+003 7.30782707E+000 1.50557656E+002 4.68 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
334 2 -1.35938629E+003 4.66581032E+000 1.23143640E+001 4.82 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
335 3 -1.36377374E+003 4.76579695E+000 5.48431567E-001 4.92 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
336 4 -1.36313460E+003 4.91722518E+000 -7.98919709E-002 5.16 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
337 5 -1.36310173E+003 5.01437495E+000 -4.10929548E-003 5.39 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
338 6 -1.36310836E+003 5.02981306E+000 8.29406823E-004 5.63 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
339 7 -1.36310970E+003 5.04087673E+000 1.67179288E-004 5.85 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
340 8 -1.36310971E+003 5.04130088E+000 1.52437545E-006 6.10 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
341 9 -1.36310971E+003 5.04144672E+000 1.03787821E-007 6.32 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
342 10 -1.36310971E+003 5.04145497E+000 1.54362213E-009 6.50 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
343 11 -1.36310971E+003 5.04146302E+000 -1.02958090E-011 6.68 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
344 12 -1.36310971E+003 5.04145707E+000 1.25894059E-010 6.85 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
345 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
346 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
347 Final energy, E = -1363.109714972 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
348 Final free energy (E-TS) = -1363.109714972 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
349 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
350 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
351 NB est. 0K energy (E-0.5TS) = -1363.109714972 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
352 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
353 Calculating total energy with cut-off of 444.500 eV. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
354 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
355 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
356 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
357 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
358 Initial -1.36310971E+003 0.00000000E+000 7.11 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
359 1 -1.36310978E+003 5.04145634E+000 7.60888708E-006 7.23 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
360 2 -1.36310978E+003 5.04145634E+000 2.13360099E-009 7.44 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
361 3 -1.36310978E+003 5.04145364E+000 1.09765892E-008 7.61 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
362 4 -1.36310978E+003 5.04145382E+000 4.52193867E-010 7.78 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
363 5 -1.36310978E+003 5.04145384E+000 1.62412762E-011 7.96 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
364 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
365 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
366 Final energy, E = -1363.109775952 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
367 Final free energy (E-TS) = -1363.109775952 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
368 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
369 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
370 NB est. 0K energy (E-0.5TS) = -1363.109775952 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
371 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
372 Calculating total energy with cut-off of 450.000 eV. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
373 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
374 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
375 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
376 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
377 Initial -1.36310978E+003 0.00000000E+000 8.21 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
378 1 -1.36310985E+003 5.04145272E+000 9.67300632E-006 8.34 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
379 2 -1.36310985E+003 5.04145272E+000 2.84176414E-009 8.54 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
380 3 -1.36310985E+003 5.04144793E+000 1.36981147E-008 8.72 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
381 4 -1.36310985E+003 5.04144740E+000 5.93072437E-010 8.90 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
382 5 -1.36310985E+003 5.04144750E+000 1.82472672E-011 9.07 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
383 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
384 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
385 Final energy, E = -1363.109853474 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
386 Final free energy (E-TS) = -1363.109853474 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
387 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
388 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
389 NB est. 0K energy (E-0.5TS) = -1363.109853474 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
390 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
391 For future reference: finite basis dEtot/dlog(Ecut) = -0.004949eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
392 Total energy corrected for finite basis set = -1363.109854 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
393 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
394 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
395 | Memory Disk | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
396 | Model and support data 107.3 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
397 | Electronic energy minimisation requirements 18.1 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
398 | Geometry minimisation requirements 20.1 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
399 | ----------------------------- | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
400 | Approx. total storage required per process 145.5 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
401 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
402 | Requirements will fluctuate during execution and may exceed these estimates | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
403 +-----------------------------------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
404 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
405 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
406 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
407 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
408 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
409 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
410 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
411 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
412 * x -5.177024 0.000000 -0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
413 * y 0.000000 -5.177024 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
414 * z -0.000000 0.000000 -5.177024 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
415 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
416 * Pressure: 5.1770 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
417 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
418 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
419 LBFGS: finished iteration 0 with enthalpy= -1.36310985E+003 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
420 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
421 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
422 | Parameter | value | tolerance | units | OK? | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
423 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
424 | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
425 | Smax | 5.177024E+000 | 1.000000E-001 | GPa | No | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
426 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
427 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
428 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
429 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
430 Starting LBFGS iteration 1 ... |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
431 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
432 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
433 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
434 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
435 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
436 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
437 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
438 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
439 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
440 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
441 LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
442 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
443 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
444 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
445 | Memory Disk | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
446 | Model and support data 107.4 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
447 | Electronic energy minimisation requirements 18.3 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
448 | Geometry minimisation requirements 20.2 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
449 | ----------------------------- | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
450 | Approx. total storage required per process 145.9 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
451 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
452 | Requirements will fluctuate during execution and may exceed these estimates | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
453 +-----------------------------------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
454 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
455 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
456 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
457 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
458 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
459 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
460 5.3995717 0.0000000 0.0000000 1.163645127 -0.000000000 -0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
461 0.0000000 5.3995717 -0.0000000 -0.000000000 1.163645127 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
462 0.0000000 -0.0000000 5.3995717 -0.000000000 0.000000000 1.163645127 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
463 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
464 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
465 a = 5.399572 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
466 b = 5.399572 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
467 c = 5.399572 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
468 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
469 Current cell volume = 157.426536 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
470 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
471 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
472 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
473 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
474 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
475 Initial -1.36314744E+003 0.00000000E+000 12.34 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
476 1 -1.36315844E+003 4.95156616E+000 1.37486053E-003 12.47 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
477 2 -1.36315851E+003 4.95155282E+000 9.35306807E-006 12.73 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
478 3 -1.36315662E+003 4.95776926E+000 -2.35941488E-004 12.95 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
479 4 -1.36315648E+003 4.96110080E+000 -1.85388820E-005 13.16 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
480 5 -1.36315648E+003 4.96155240E+000 8.59711342E-007 13.41 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
481 6 -1.36315648E+003 4.96186437E+000 1.60128011E-007 13.62 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
482 7 -1.36315648E+003 4.96188331E+000 2.46968907E-009 13.81 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
483 8 -1.36315648E+003 4.96190061E+000 5.22137696E-010 13.99 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
484 9 -1.36315648E+003 4.96190086E+000 3.14916413E-011 14.16 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
485 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
486 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
487 Final energy, E = -1363.156484284 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
488 Final free energy (E-TS) = -1363.156484284 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
489 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
490 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
491 NB est. 0K energy (E-0.5TS) = -1363.156484284 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
492 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
493 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
494 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
495 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
496 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
497 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
498 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
499 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
500 * x -4.061235 0.000000 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
501 * y 0.000000 -4.061235 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
502 * z 0.000000 0.000000 -4.061235 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
503 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
504 * Pressure: 4.0612 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
505 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
506 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
507 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
508 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
509 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
510 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
511 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
512 | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
513 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
514 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
515 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
516 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
517 LBFGS: improving iteration 1 with line minimization (lambda= 4.759574) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
518 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
519 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
520 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
521 | Memory Disk | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
522 | Model and support data 107.8 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
523 | Electronic energy minimisation requirements 18.8 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
524 | Geometry minimisation requirements 20.9 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
525 | ----------------------------- | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
526 | Approx. total storage required per process 147.5 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
527 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
528 | Requirements will fluctuate during execution and may exceed these estimates | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
529 +-----------------------------------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
530 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
531 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
532 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
533 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
534 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
535 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
536 5.4693934 0.0000000 0.0000000 1.148790150 -0.000000000 -0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
537 0.0000000 5.4693934 -0.0000000 -0.000000000 1.148790150 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
538 0.0000000 -0.0000000 5.4693934 -0.000000000 0.000000000 1.148790150 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
539 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
540 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
541 a = 5.469393 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
542 b = 5.469393 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
543 c = 5.469393 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
544 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
545 Current cell volume = 163.612882 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
546 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
547 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
548 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
549 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
550 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
551 Initial -1.36311283E+003 0.00000000E+000 17.37 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
552 1 -1.36326554E+003 4.62795268E+000 1.90884917E-002 17.50 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
553 2 -1.36326661E+003 4.62774625E+000 1.34437820E-004 17.77 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
554 3 -1.36324018E+003 4.65185039E+000 -3.30422824E-003 17.99 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
555 4 -1.36323803E+003 4.66500872E+000 -2.69161578E-004 18.22 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
556 5 -1.36323813E+003 4.66680663E+000 1.33542573E-005 18.47 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
557 6 -1.36323815E+003 4.66809170E+000 2.60192786E-006 18.69 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
558 7 -1.36323815E+003 4.66816703E+000 4.10755652E-008 18.92 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
559 8 -1.36323815E+003 4.66823094E+000 7.59506849E-009 19.12 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
560 9 -1.36323815E+003 4.66823522E+000 9.19855616E-011 19.30 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
561 10 -1.36323815E+003 4.66823439E+000 2.25492719E-011 19.47 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
562 11 -1.36323815E+003 4.66823444E+000 5.36542162E-012 19.65 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
563 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
564 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
565 Final energy, E = -1363.238153587 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
566 Final free energy (E-TS) = -1363.238153587 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
567 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
568 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
569 NB est. 0K energy (E-0.5TS) = -1363.238153587 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
570 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
571 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
572 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
573 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
574 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
575 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
576 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
577 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
578 * x -0.296550 0.000000 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
579 * y 0.000000 -0.296550 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
580 * z 0.000000 0.000000 -0.296550 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
581 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
582 * Pressure: 0.2966 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
583 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
584 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
585 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
586 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
587 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
588 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
589 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
590 | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
591 | line step | 4.759574 | 0.018964 | -1363.238141 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
592 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
593 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
594 LBFGS: finished iteration 1 with enthalpy= -1.36323814E+003 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
595 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
596 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
597 | Parameter | value | tolerance | units | OK? | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
598 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
599 | dE/ion | 1.603591E-002 | 2.000000E-005 | eV | No | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
600 | Smax | 2.965505E-001 | 1.000000E-001 | GPa | No | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
601 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
602 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
603 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
604 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
605 Starting LBFGS iteration 2 ... |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
606 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
607 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
608 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
609 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
610 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
611 | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
612 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
613 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
614 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
615 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
616 LBFGS: starting iteration 2 with trial guess (lambda= 1.000000) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
617 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
618 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
619 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
620 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
621 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
622 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
623 5.4749536 0.0000000 0.0000000 1.147623490 -0.000000000 -0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
624 0.0000000 5.4749536 -0.0000000 -0.000000000 1.147623490 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
625 0.0000000 -0.0000000 5.4749536 -0.000000000 0.000000000 1.147623490 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
626 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
627 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
628 a = 5.474954 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
629 b = 5.474954 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
630 c = 5.474954 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
631 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
632 Current cell volume = 164.112370 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
633 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
634 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
635 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
636 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
637 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
638 Initial -1.36323784E+003 0.00000000E+000 22.87 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
639 1 -1.36323882E+003 4.64196095E+000 1.21622452E-004 23.00 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
640 2 -1.36323882E+003 4.64195965E+000 8.22711951E-007 23.26 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
641 3 -1.36323866E+003 4.64389061E+000 -2.08140999E-005 23.47 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
642 4 -1.36323864E+003 4.64494525E+000 -1.70615912E-006 23.70 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
643 5 -1.36323864E+003 4.64508950E+000 8.51569025E-008 23.94 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
644 6 -1.36323864E+003 4.64519280E+000 1.66869446E-008 24.16 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
645 7 -1.36323864E+003 4.64519906E+000 2.66893473E-010 24.34 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
646 8 -1.36323864E+003 4.64520368E+000 6.32249682E-011 24.52 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
647 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
648 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
649 Final energy, E = -1363.238642637 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
650 Final free energy (E-TS) = -1363.238642637 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
651 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
652 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
653 NB est. 0K energy (E-0.5TS) = -1363.238642637 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
654 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
655 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
656 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
657 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
658 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
659 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
660 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
661 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
662 * x -0.024309 -0.000000 -0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
663 * y -0.000000 -0.024309 -0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
664 * z -0.000000 -0.000000 -0.024309 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
665 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
666 * Pressure: 0.0243 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
667 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
668 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
669 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
670 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
671 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
672 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
673 | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
674 | trial step | 1.000000 | 0.001558 | -1363.238640 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
675 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
676 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
677 LBFGS: finished iteration 2 with enthalpy= -1.36323864E+003 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
678 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
679 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
680 | Parameter | value | tolerance | units | OK? | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
681 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
682 | dE/ion | 6.238857E-005 | 2.000000E-005 | eV | No | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
683 | Smax | 2.430886E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
684 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
685 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
686 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
687 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
688 Starting LBFGS iteration 3 ... |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
689 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
690 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
691 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
692 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
693 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
694 | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
695 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
696 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
697 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
698 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
699 LBFGS: starting iteration 3 with trial guess (lambda= 1.000000) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
700 -------------------------------------------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
701 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
702 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
703 | Memory Disk | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
704 | Model and support data 107.8 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
705 | Electronic energy minimisation requirements 18.9 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
706 | Geometry minimisation requirements 20.9 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
707 | ----------------------------- | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
708 | Approx. total storage required per process 147.6 MB 0.0 MB | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
709 | | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
710 | Requirements will fluctuate during execution and may exceed these estimates | |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
711 +-----------------------------------------------------------------------------+ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
712 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
713 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
714 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
715 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
716 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
717 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
718 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
719 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
720 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
721 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
722 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
723 a = 5.475451 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
724 b = 5.475451 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
725 c = 5.475451 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
726 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
727 Current cell volume = 164.157119 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
728 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
729 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
730 SCF loop Energy Fermi Energy gain Timer <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
731 energy per atom (sec) <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
732 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
733 Initial -1.36323864E+003 0.00000000E+000 27.72 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
734 1 -1.36323865E+003 4.64285521E+000 1.46970545E-006 27.86 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
735 2 -1.36323865E+003 4.64285520E+000 7.45718682E-009 28.12 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
736 3 -1.36323865E+003 4.64302739E+000 -1.65330754E-007 28.34 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
737 4 -1.36323865E+003 4.64312213E+000 -1.37143802E-008 28.56 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
738 5 -1.36323865E+003 4.64313484E+000 6.68260845E-010 28.73 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
739 6 -1.36323865E+003 4.64314455E+000 1.38969254E-010 28.91 <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
740 ------------------------------------------------------------------------ <-- SCF |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
741 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
742 Final energy, E = -1363.238649135 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
743 Final free energy (E-TS) = -1363.238649135 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
744 (energies not corrected for finite basis set) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
745 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
746 NB est. 0K energy (E-0.5TS) = -1363.238649135 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
747 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
748 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
749 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
750 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
751 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
752 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
753 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
754 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
755 * x -0.000125 0.000000 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
756 * y 0.000000 -0.000125 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
757 * z 0.000000 0.000000 -0.000125 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
758 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
759 * Pressure: 0.0001 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
760 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
761 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
762 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
763 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
764 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
765 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
766 | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
767 | trial step | 1.000000 | 8.002E-006 | -1363.238636 | <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
768 +------------+-------------+-------------+-----------------+ <-- min LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
769 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
770 LBFGS: finished iteration 3 with enthalpy= -1.36323864E+003 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
771 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
772 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
773 | Parameter | value | tolerance | units | OK? | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
774 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
775 | dE/ion | 4.633441E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
776 | Smax | 1.248549E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
777 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
778 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
779 LBFGS: Geometry optimization completed successfully. |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
780 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
781 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
782 LBFGS: Final Configuration: |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
783 ================================================================================ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
784 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
785 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
786 Unit Cell |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
787 ------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
788 Real Lattice(A) Reciprocal Lattice(1/A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
789 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
790 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
791 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
792 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
793 Lattice parameters(A) Cell Angles |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
794 a = 5.475451 alpha = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
795 b = 5.475451 beta = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
796 c = 5.475451 gamma = 90.000000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
797 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
798 Current cell volume = 164.157119 A**3 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
799 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
800 LBFGS: Final Enthalpy = -1.36323864E+003 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
801 LBFGS: Final bulk modulus = 89.15153 GPa |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
802 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
803 ******************************** Symmetrised Forces ******************************** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
804 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
805 * Cartesian components (eV/A) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
806 * -------------------------------------------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
807 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
808 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
809 * Si 1 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
810 * Si 2 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
811 * Si 3 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
812 * Si 4 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
813 * Si 5 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
814 * Si 6 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
815 * Si 7 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
816 * Si 8 0.00000 0.00000 0.00000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
817 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
818 ************************************************************************************ |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
819 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
820 *********** Symmetrised Stress Tensor *********** |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
821 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
822 * Cartesian components (GPa) * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
823 * --------------------------------------------- * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
824 * x y z * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
825 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
826 * x -0.000125 0.000000 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
827 * y 0.000000 -0.000125 0.000000 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
828 * z 0.000000 0.000000 -0.000125 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
829 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
830 * Pressure: 0.0001 * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
831 * * |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
832 ************************************************* |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
833 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
834 Pseudo atomic calculation performed for Si 3s2 3p2 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
835 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
836 Converged in 23 iterations to a total energy of -165.0674 eV |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
837 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
838 Charge spilling parameter for spin component 1 = 0.85% |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
839 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
840 Orbital Populations |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
841 Ion Atom Orbital Charge |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
842 ------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
843 Si 1 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
844 Si 1 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
845 Si 1 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
846 Si 1 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
847 Si 2 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
848 Si 2 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
849 Si 2 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
850 Si 2 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
851 Si 3 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
852 Si 3 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
853 Si 3 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
854 Si 3 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
855 Si 4 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
856 Si 4 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
857 Si 4 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
858 Si 4 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
859 Si 5 S 1.362 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
860 Si 5 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
861 Si 5 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
862 Si 5 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
863 Si 6 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
864 Si 6 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
865 Si 6 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
866 Si 6 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
867 Si 7 S 1.363 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
868 Si 7 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
869 Si 7 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
870 Si 7 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
871 Si 8 S 1.362 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
872 Si 8 Px 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
873 Si 8 Py 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
874 Si 8 Pz 0.879 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
875 ------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
876 Total: 32.000 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
877 ------------------------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
878 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
879 Atomic Populations (Mulliken) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
880 ----------------------------- |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
881 Species Ion s p d f Total Charge (e) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
882 ===================================================================== |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
883 Si 1 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
884 Si 2 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
885 Si 3 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
886 Si 4 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
887 Si 5 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
888 Si 6 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
889 Si 7 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
890 Si 8 1.36 2.64 0.00 0.00 4.00 0.00 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
891 ===================================================================== |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
892 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
893 Bond Population Length (A) |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
894 ====================================================================== |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
895 Si 7 -- Si 8 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
896 Si 6 -- Si 8 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
897 Si 5 -- Si 7 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
898 Si 5 -- Si 6 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
899 Si 4 -- Si 8 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
900 Si 4 -- Si 5 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
901 Si 3 -- Si 7 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
902 Si 3 -- Si 6 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
903 Si 3 -- Si 4 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
904 Si 2 -- Si 8 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
905 Si 2 -- Si 5 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
906 Si 2 -- Si 3 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
907 Si 1 -- Si 7 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
908 Si 1 -- Si 6 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
909 Si 1 -- Si 4 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
910 Si 1 -- Si 2 0.74 2.37094 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
911 ====================================================================== |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
912 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
913 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
914 Writing analysis data to Si.castep_bin |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
915 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
916 Writing model to Si.check |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
917 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
918 A BibTeX formatted list of references used in this run has been written to |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
919 Si.bib |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
920 |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
921 Initialisation time = 3.71 s |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
922 Calculation time = 28.61 s |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
923 Finalisation time = 0.61 s |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
924 Total time = 32.92 s |
|
e4097a3e3e75
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
925 Peak Memory Use = 416432 kB |