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comparison test-data/Si.castep @ 0:16ef6bc73b17 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
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1 +-------------------------------------------------+
2 | |
3 | CCC AA SSS TTTTT EEEEE PPPP |
4 | C A A S T E P P |
5 | C AAAA SS T EEE PPPP |
6 | C A A S T E P |
7 | CCC A A SSS T EEEEE P |
8 | |
9 +-------------------------------------------------+
10 | |
11 | Welcome to Academic Release CASTEP version 19.11|
12 | Ab Initio Total Energy Program |
13 | |
14 | Authors: |
15 | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
16 | S. Clark, K. Refson, J. R. Yates, M. Payne |
17 | |
18 | Contributors: |
19 | P. Lindan, P. Haynes, J. White, V. Milman, |
20 | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
21 | B. Montanari, D. Quigley, M. Glover, |
22 | L. Bernasconi, A. Perlov, M. Plummer, |
23 | E. McNellis, J. Meyer, J. Gale, D. Jochym |
24 | J. Aarons, B. Walker, R. Gillen, D. Jones |
25 | T. Green, I. J. Bush, C. J. Armstrong, |
26 | E. J. Higgins, E. L. Brown, M. S. McFly, |
27 | J. Wilkins, B-C. Shih, P. J. P. Byrne |
28 | |
29 | Copyright (c) 2000 - 2018 |
30 | |
31 | Distributed under the terms of an |
32 | Agreement between the United Kingdom |
33 | Car-Parrinello (UKCP) Consortium, |
34 | Daresbury Laboratory and Accelrys, Inc. |
35 | |
36 | Please cite |
37 | |
38 | "First principles methods using CASTEP" |
39 | |
40 | Zeitschrift fuer Kristallographie |
41 | 220(5-6) pp. 567-570 (2005) |
42 | |
43 | S. J. Clark, M. D. Segall, C. J. Pickard, |
44 | P. J. Hasnip, M. J. Probert, K. Refson, |
45 | M. C. Payne |
46 | |
47 | in all publications arising from |
48 | your use of CASTEP |
49 | |
50 +-------------------------------------------------+
51 | |
52 | http://www.castep.org |
53 | |
54 +-------------------------------------------------+
55
56
57
58 Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
59 from code version
60 e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
61 Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
62 MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
63 FFT Lib : default
64 Fundamental constants values: CODATA 2014
65
66 Run started: Mon, 31 Oct 2022 16:36:36 +0000
67 +-------------------------------------------------+
68 | |
69 | CCC AA SSS TTTTT EEEEE PPPP |
70 | C A A S T E P P |
71 | C AAAA SS T EEE PPPP |
72 | C A A S T E P |
73 | CCC A A SSS T EEEEE P |
74 | |
75 +-------------------------------------------------+
76 | |
77 | Welcome to Academic Release CASTEP version 19.11|
78 | Ab Initio Total Energy Program |
79 | |
80 | Authors: |
81 | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
82 | S. Clark, K. Refson, J. R. Yates, M. Payne |
83 | |
84 | Contributors: |
85 | P. Lindan, P. Haynes, J. White, V. Milman, |
86 | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
87 | B. Montanari, D. Quigley, M. Glover, |
88 | L. Bernasconi, A. Perlov, M. Plummer, |
89 | E. McNellis, J. Meyer, J. Gale, D. Jochym |
90 | J. Aarons, B. Walker, R. Gillen, D. Jones |
91 | T. Green, I. J. Bush, C. J. Armstrong, |
92 | E. J. Higgins, E. L. Brown, M. S. McFly, |
93 | J. Wilkins, B-C. Shih, P. J. P. Byrne |
94 | |
95 | Copyright (c) 2000 - 2018 |
96 | |
97 | Distributed under the terms of an |
98 | Agreement between the United Kingdom |
99 | Car-Parrinello (UKCP) Consortium, |
100 | Daresbury Laboratory and Accelrys, Inc. |
101 | |
102 | Please cite |
103 | |
104 | "First principles methods using CASTEP" |
105 | |
106 | Zeitschrift fuer Kristallographie |
107 | 220(5-6) pp. 567-570 (2005) |
108 | |
109 | S. J. Clark, M. D. Segall, C. J. Pickard, |
110 | P. J. Hasnip, M. J. Probert, K. Refson, |
111 | M. C. Payne |
112 | |
113 | in all publications arising from |
114 | your use of CASTEP |
115 | |
116 +-------------------------------------------------+
117 | |
118 | http://www.castep.org |
119 | |
120 +-------------------------------------------------+
121
122
123
124 Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
125 from code version
126 e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
127 Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
128 MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
129 FFT Lib : default
130 Fundamental constants values: CODATA 2014
131
132 Run started: Tue, 01 Nov 2022 11:05:44 +0000
133
134 Warning in parameters_validate: current value of
135 ELEC_ENERGY_TOL = 0.100000E-07eV
136 is too large to achieve desired level of convergence of response properties.
137 This may cause convergence failures and/or inaccuracy of results
138 of PHONON calculations - recommend you use a smaller value, e.g.
139 ELEC_ENERGY_TOL ~ 0.100000E-08eV
140
141 Warning in parameters_validate: current value of
142 ELEC_EIGENVALUE_TOL = 0.400000E-08eV
143 is too large to achieve desired level of convergence of response properties.
144 This may cause convergence failures and/or inaccuracy of results
145 of PHONON calculations - recommend you use a smaller value, e.g.
146 ELEC_EIGENVALUE_TOL = 0.100000E-08eV
147 +-------------------------------------------------+
148 | |
149 | D D D D F F F F F P P P P T T T T T |
150 | D D F P P T |
151 | D D F F F F P P P P T |
152 | D D F P T |
153 | D D D D F P T |
154 | |
155 +-------------------------------------------------+
156 | |
157 | Welcome to Castep Linear Response (DFPT) |
158 | |
159 | Copyright (c) 2006 - 2018 |
160 | |
161 | Please cite the following publications in all |
162 | work arising from your use of CASTEP LR. |
163 | |
164 | K. Refson, S. J. Clark and P. R. Tulip |
165 | Variational density functional perturbation |
166 | theory for dielectrics and lattice dynamics |
167 | Phys. Rev. B 73(15), 155114 (2006) |
168 +-------------------------------------------------+
169
170
171 Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
172
173 Converged in 54 iterations to an ae energy of -7886.857 eV
174
175 ============================================================
176 | Pseudopotential Report - Date of generation 1-11-2022 |
177 ------------------------------------------------------------
178 | Element: Si Ionic charge: 4.00 Level of theory: PBE |
179 | Atomic Solver: Koelling-Harmon |
180 | |
181 | Reference Electronic Structure |
182 | Orbital Occupation Energy |
183 | 3s 2.000 -0.397 |
184 | 3p 2.000 -0.150 |
185 | |
186 | Pseudopotential Definition |
187 | Beta l e Rc scheme norm |
188 | 1 0 -0.397 1.797 qc 0 |
189 | 2 0 0.250 1.797 qc 0 |
190 | 3 1 -0.150 1.797 qc 0 |
191 | 4 1 0.250 1.797 qc 0 |
192 | 5 2 0.000 1.797 qc 0 |
193 | 6 2 0.250 1.797 qc 0 |
194 | loc 3 0.000 1.797 pn 0 |
195 | |
196 | Augmentation charge Rinner = 1.255 |
197 | Partial core correction Rc = 1.255 |
198 ------------------------------------------------------------
199 | "3|1.8|5|6|7|30:31:32" |
200 ------------------------------------------------------------
201 | Author: Chris J. Pickard, Cambridge University |
202 ============================================================
203
204 Pseudo atomic calculation performed for Si 3s2 3p2
205
206 Converged in 20 iterations to a total energy of -165.0690 eV
207 Calculation parallelised over 8 processes.
208 Data is distributed by G-vector(8-way)
209
210 ************************************ Title ************************************
211
212
213 ***************************** General Parameters ******************************
214
215 output verbosity : normal (1)
216 write checkpoint data to : Si.check
217 type of calculation : phonon calculation
218 stress calculation : off
219 density difference calculation : off
220 electron localisation func (ELF) calculation : off
221 Hirshfeld analysis : off
222 unlimited duration calculation
223 timing information : on
224 memory usage estimate : on
225 write extra output files : on
226 write final potential to formatted file : off
227 write final density to formatted file : off
228 write structure in CELL formatted file : on
229 write BibTeX reference list : on
230 write OTFG pseudopotential files : on
231 write electrostatic potential file : on
232 write bands file : on
233 checkpoint writing : write castep_bin only
234
235 output length unit : A
236 output mass unit : amu
237 output time unit : ps
238 output charge unit : e
239 output spin unit : hbar/2
240 output energy unit : eV
241 output force unit : eV/A
242 output velocity unit : A/ps
243 output pressure unit : GPa
244 output inv_length unit : 1/A
245 output frequency unit : cm-1
246 output force constant unit : eV/A**2
247 output volume unit : A**3
248 output IR intensity unit : (D/A)**2/amu
249 output dipole unit : D
250 output efield unit : eV/A/e
251 output entropy unit : J/mol/K
252
253 wavefunctions paging : none
254 random number generator seed : randomised (110544666)
255 data distribution : optimal for this architecture
256 optimization strategy : maximize speed(+++)
257
258 *********************** Exchange-Correlation Parameters ***********************
259
260 using functional : Perdew Burke Ernzerhof
261 relativistic treatment : Koelling-Harmon
262 DFT+D: Semi-empirical dispersion correction : on
263 SEDC with : TS correction scheme
264
265 ************************* Pseudopotential Parameters **************************
266
267 pseudopotential representation : reciprocal space
268 <beta|phi> representation : reciprocal space
269 spin-orbit coupling : off
270
271 **************************** Basis Set Parameters *****************************
272
273 plane wave basis set cut-off : 800.0000 eV
274 size of standard grid : 1.7500
275 size of fine gmax : 25.3584 1/A
276 finite basis set correction : none
277
278 **************************** Electronic Parameters ****************************
279
280 number of electrons : 32.00
281 net charge of system : 0.000
282 treating system as non-spin-polarized
283 number of bands : 20
284
285 ********************* Electronic Minimization Parameters **********************
286
287 Method: Treating system as metallic with density mixing treatment of electrons,
288 and number of SD steps : 1
289 and number of CG steps : 4
290
291 total energy / atom convergence tol. : 0.1000E-07 eV
292 eigen-energy convergence tolerance : 0.4000E-08 eV
293 max force / atom convergence tol. : ignored
294 convergence tolerance window : 3 cycles
295 max. number of SCF cycles : 200
296 number of fixed-spin iterations : 10
297 smearing scheme : Gaussian
298 smearing width : 0.2000 eV
299 Fermi energy convergence tolerance : 0.2721E-13 eV
300 periodic dipole correction : NONE
301
302 ************************** Density Mixing Parameters **************************
303
304 density-mixing scheme : Broyden
305 max. length of mixing history : 20
306 charge density mixing amplitude : 0.8000
307 cut-off energy for mixing : 800.0 eV
308
309 *********************** Population Analysis Parameters ************************
310
311 Population analysis with cutoff : 3.000 A
312 Population analysis output : summary and pdos components
313
314 ****************************** Phonon Parameters ******************************
315
316 phonon calculation method : finite displacement
317 finite displacement amplitude : 0.5292E-02 A
318 fine phonon calculation method : none
319 LO/TO splitting term : not included
320 acoustic phonon sum rule : correct D(q) in recip-space
321 Born effective charges : not calculated
322 Raman intensities : not calculated
323 phonon k-points : use reduced set
324 phonon DOS : not calculated
325 backups results every : 3600 seconds
326 band convergence tolerance : 0.1000E-08 eV
327
328 *******************************************************************************
329
330
331 -------------------------------
332 Unit Cell
333 -------------------------------
334 Real Lattice(A) Reciprocal Lattice(1/A)
335 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000
336 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000
337 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202
338
339 Lattice parameters(A) Cell Angles
340 a = 5.475451 alpha = 90.000000
341 b = 5.475451 beta = 90.000000
342 c = 5.475451 gamma = 90.000000
343
344 Current cell volume = 164.157119 A**3
345 density = 1.368713 AMU/A**3
346 = 2.272802 g/cm^3
347
348 -------------------------------
349 Cell Contents
350 -------------------------------
351 Total number of ions in cell = 8
352 Total number of species in cell = 1
353 Max number of any one species = 8
354
355 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
356 x Element Atom Fractional coordinates of atoms x
357 x Number u v w x
358 x----------------------------------------------------------x
359 x Si 1 0.000000 0.000000 0.000000 x
360 x Si 2 0.750000 0.750000 0.250000 x
361 x Si 3 0.500000 0.000000 0.500000 x
362 x Si 4 0.750000 0.250000 0.750000 x
363 x Si 5 0.000000 0.500000 0.500000 x
364 x Si 6 0.250000 0.250000 0.250000 x
365 x Si 7 0.250000 0.750000 0.750000 x
366 x Si 8 0.500000 0.500000 0.000000 x
367 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
368
369
370 No user defined ionic velocities
371
372 -------------------------------
373 Details of Species
374 -------------------------------
375
376 Mass of species in AMU
377 Si 28.0855000
378
379 Electric Quadrupole Moment (Barn)
380 Si 1.0000000 No Isotope Defined
381
382 Files used for pseudopotentials:
383 Si 3|1.8|5|6|7|30:31:32
384
385 -------------------------------
386 k-Points For BZ Sampling
387 -------------------------------
388 MP grid size for SCF calculation is 2 2 2
389 with an offset of 0.000 0.000 0.000
390 Number of kpoints used = 1
391
392 -------------------------------
393 Symmetry and Constraints
394 -------------------------------
395
396 Cell is a supercell containing 4 primitive cells
397 Maximum deviation from symmetry = 0.993638E-35 ANG
398
399 Number of symmetry operations = 192
400 Number of ionic constraints = 24
401 Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
402 Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d
403
404 Set iprint > 1 for details on symmetry rotations/translations
405
406 Centre of mass is NOT constrained
407 Set iprint > 1 for details of linear ionic constraints
408
409 Number of cell constraints= 5
410 Cell constraints are: 1 1 1 0 0 0
411
412 External pressure/stress (GPa)
413 0.00000 0.00000 0.00000
414 0.00000 0.00000
415 0.00000
416
417 --------------------
418 DFT-D parameters
419 --------------------
420
421 Dispersion-correction scheme : TS
422 Parameter sR : 0.940000 (default)
423 Parameter d : 20.000000 (default)
424
425 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
426 x Atomic DFT-D parameters x
427 x Species C6 alpha R0 x
428 x eV A^6 A^3 A x
429 x------------------------------------------------------------------x
430 x Si 182.2457 5.4828 2.2225 (default) x
431 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
432
433
434 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
435 | Memory Disk |
436 | Baseline code, static data and system overhead 511.0 MB 0.0 MB |
437 | BLAS internal memory storage 0.0 MB 0.0 MB |
438 | Model and support data 35.5 MB 0.0 MB |
439 | Electronic energy minimisation requirements 5.7 MB 0.0 MB |
440 | Force calculation requirements 2.3 MB 0.0 MB |
441 | ----------------------------- |
442 | Approx. total storage required per process 552.2 MB 0.0 MB |
443 | |
444 | Requirements will fluctuate during execution and may exceed these estimates |
445 +-----------------------------------------------------------------------------+
446 Calculating total energy with cut-off of 800.000 eV.
447 ------------------------------------------------------------------------ <-- SCF
448 SCF loop Energy Fermi Energy gain Timer <-- SCF
449 energy per atom (sec) <-- SCF
450 ------------------------------------------------------------------------ <-- SCF
451 Initial -7.09593602E+001 0.00000000E+000 6.01 <-- SCF
452 1 -1.24858468E+003 7.83639565E+000 1.47203165E+002 6.22 <-- SCF
453 2 -1.35797879E+003 4.11673970E+000 1.36742633E+001 6.38 <-- SCF
454 3 -1.36375984E+003 4.36603999E+000 7.22630914E-001 6.51 <-- SCF
455 4 -1.36326766E+003 4.51593335E+000 -6.15215719E-002 6.74 <-- SCF
456 5 -1.36323812E+003 4.61406156E+000 -3.69314988E-003 6.97 <-- SCF
457 6 -1.36324494E+003 4.63030923E+000 8.52285266E-004 7.20 <-- SCF
458 7 -1.36324642E+003 4.64211529E+000 1.85949274E-004 7.40 <-- SCF
459 8 -1.36324644E+003 4.64267854E+000 1.87089627E-006 7.65 <-- SCF
460 9 -1.36324644E+003 4.64283116E+000 1.16744203E-007 7.83 <-- SCF
461 10 -1.36324644E+003 4.64284504E+000 2.21857767E-009 7.99 <-- SCF
462 11 -1.36324644E+003 4.64284138E+000 2.94228120E-010 8.15 <-- SCF
463 ------------------------------------------------------------------------ <-- SCF
464
465 Final energy, E = -1363.246440454 eV
466 Final free energy (E-TS) = -1363.246440454 eV
467 (energies not corrected for finite basis set)
468
469 NB est. 0K energy (E-0.5TS) = -1363.246440454 eV
470
471 WARNING: Your unit cell might be too small to get accurate results for van der
472 Waals
473 (SEDC) Total Energy Correction : -0.224134E+01 eV
474
475 Dispersion corrected final energy*, Ecor = -1365.487776523 eV
476 Dispersion corrected final free energy* (Ecor-TS) = -1365.487776523 eV
477 NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -1365.487776523 eV
478
479 * not corrected for finite basis set
480
481
482 Writing analysis data to Si.castep_bin
483 ???????????????????????????????????????????????????????????????????????????????
484 WARNING: Direct Finite Displacement phonon calculation in primitive cell
485 (with PHONON_FINE_METHOD = "NONE") at q/=0 is not supported
486 Calculation A B O R T E D
487 ???????????????????????????????????????????????????????????????????????????????
488 +-------------------------------------------------+
489 | |
490 | CCC AA SSS TTTTT EEEEE PPPP |
491 | C A A S T E P P |
492 | C AAAA SS T EEE PPPP |
493 | C A A S T E P |
494 | CCC A A SSS T EEEEE P |
495 | |
496 +-------------------------------------------------+
497 | |
498 | Welcome to Academic Release CASTEP version 19.11|
499 | Ab Initio Total Energy Program |
500 | |
501 | Authors: |
502 | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
503 | S. Clark, K. Refson, J. R. Yates, M. Payne |
504 | |
505 | Contributors: |
506 | P. Lindan, P. Haynes, J. White, V. Milman, |
507 | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
508 | B. Montanari, D. Quigley, M. Glover, |
509 | L. Bernasconi, A. Perlov, M. Plummer, |
510 | E. McNellis, J. Meyer, J. Gale, D. Jochym |
511 | J. Aarons, B. Walker, R. Gillen, D. Jones |
512 | T. Green, I. J. Bush, C. J. Armstrong, |
513 | E. J. Higgins, E. L. Brown, M. S. McFly, |
514 | J. Wilkins, B-C. Shih, P. J. P. Byrne |
515 | |
516 | Copyright (c) 2000 - 2018 |
517 | |
518 | Distributed under the terms of an |
519 | Agreement between the United Kingdom |
520 | Car-Parrinello (UKCP) Consortium, |
521 | Daresbury Laboratory and Accelrys, Inc. |
522 | |
523 | Please cite |
524 | |
525 | "First principles methods using CASTEP" |
526 | |
527 | Zeitschrift fuer Kristallographie |
528 | 220(5-6) pp. 567-570 (2005) |
529 | |
530 | S. J. Clark, M. D. Segall, C. J. Pickard, |
531 | P. J. Hasnip, M. J. Probert, K. Refson, |
532 | M. C. Payne |
533 | |
534 | in all publications arising from |
535 | your use of CASTEP |
536 | |
537 +-------------------------------------------------+
538 | |
539 | http://www.castep.org |
540 | |
541 +-------------------------------------------------+
542
543
544
545 Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
546 from code version
547 e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
548 Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
549 MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
550 FFT Lib : default
551 Fundamental constants values: CODATA 2014
552
553 Run started: Tue, 01 Nov 2022 17:23:53 +0000
554
555 Warning in parameters_validate: current value of
556 ELEC_ENERGY_TOL = 0.100000E-07eV
557 is too large to achieve desired level of convergence of response properties.
558 This may cause convergence failures and/or inaccuracy of results
559 of PHONON calculations - recommend you use a smaller value, e.g.
560 ELEC_ENERGY_TOL ~ 0.100000E-08eV
561
562 Warning in parameters_validate: current value of
563 ELEC_EIGENVALUE_TOL = 0.400000E-08eV
564 is too large to achieve desired level of convergence of response properties.
565 This may cause convergence failures and/or inaccuracy of results
566 of PHONON calculations - recommend you use a smaller value, e.g.
567 ELEC_EIGENVALUE_TOL = 0.100000E-08eV
568 +-------------------------------------------------+
569 | |
570 | D D D D F F F F F P P P P T T T T T |
571 | D D F P P T |
572 | D D F F F F P P P P T |
573 | D D F P T |
574 | D D D D F P T |
575 | |
576 +-------------------------------------------------+
577 | |
578 | Welcome to Castep Linear Response (DFPT) |
579 | |
580 | Copyright (c) 2006 - 2018 |
581 | |
582 | Please cite the following publications in all |
583 | work arising from your use of CASTEP LR. |
584 | |
585 | K. Refson, S. J. Clark and P. R. Tulip |
586 | Variational density functional perturbation |
587 | theory for dielectrics and lattice dynamics |
588 | Phys. Rev. B 73(15), 155114 (2006) |
589 +-------------------------------------------------+
590
591 Reading continuation data from model file Si.castep_bin
592
593 Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
594
595 Converged in 54 iterations to an ae energy of -7886.857 eV
596
597 ============================================================
598 | Pseudopotential Report - Date of generation 1-11-2022 |
599 ------------------------------------------------------------
600 | Element: Si Ionic charge: 4.00 Level of theory: PBE |
601 | Atomic Solver: Koelling-Harmon |
602 | |
603 | Reference Electronic Structure |
604 | Orbital Occupation Energy |
605 | 3s 2.000 -0.397 |
606 | 3p 2.000 -0.150 |
607 | |
608 | Pseudopotential Definition |
609 | Beta l e Rc scheme norm |
610 | 1 0 -0.397 1.797 qc 0 |
611 | 2 0 0.250 1.797 qc 0 |
612 | 3 1 -0.150 1.797 qc 0 |
613 | 4 1 0.250 1.797 qc 0 |
614 | 5 2 0.000 1.797 qc 0 |
615 | 6 2 0.250 1.797 qc 0 |
616 | loc 3 0.000 1.797 pn 0 |
617 | |
618 | Augmentation charge Rinner = 1.255 |
619 | Partial core correction Rc = 1.255 |
620 ------------------------------------------------------------
621 | "3|1.8|5|6|7|30:31:32" |
622 ------------------------------------------------------------
623 | Author: Chris J. Pickard, Cambridge University |
624 ============================================================
625
626 Pseudo atomic calculation performed for Si 3s2 3p2
627
628 Converged in 20 iterations to a total energy of -165.0690 eV
629 Initialising basis set for model.
630 Reinitialising basis set for current geometry.
631 Continuing from previous run without ground state wavefunction.
632 Continuing from previous run with ground state density.
633 Calculation parallelised over 8 processes.
634 Data is distributed by G-vector(8-way)
635
636 ************************************ Title ************************************
637
638
639 ***************************** General Parameters ******************************
640
641 output verbosity : normal (1)
642 continuing from : Si.castep_bin
643 write checkpoint data to : Si.check
644 type of calculation : phonon calculation
645 stress calculation : off
646 density difference calculation : off
647 electron localisation func (ELF) calculation : off
648 Hirshfeld analysis : off
649 unlimited duration calculation
650 timing information : on
651 memory usage estimate : on
652 write extra output files : on
653 write final potential to formatted file : off
654 write final density to formatted file : off
655 write structure in CELL formatted file : on
656 write BibTeX reference list : on
657 write OTFG pseudopotential files : on
658 write electrostatic potential file : on
659 write bands file : on
660 checkpoint writing : write castep_bin only
661
662 output length unit : A
663 output mass unit : amu
664 output time unit : ps
665 output charge unit : e
666 output spin unit : hbar/2
667 output energy unit : eV
668 output force unit : eV/A
669 output velocity unit : A/ps
670 output pressure unit : GPa
671 output inv_length unit : 1/A
672 output frequency unit : cm-1
673 output force constant unit : eV/A**2
674 output volume unit : A**3
675 output IR intensity unit : (D/A)**2/amu
676 output dipole unit : D
677 output efield unit : eV/A/e
678 output entropy unit : J/mol/K
679
680 wavefunctions paging : none
681 random number generator seed : 110544666
682 data distribution : optimal for this architecture
683 optimization strategy : maximize speed(+++)
684
685 *********************** Exchange-Correlation Parameters ***********************
686
687 using functional : Perdew Burke Ernzerhof
688 relativistic treatment : Koelling-Harmon
689 DFT+D: Semi-empirical dispersion correction : on
690 SEDC with : TS correction scheme
691
692 ************************* Pseudopotential Parameters **************************
693
694 pseudopotential representation : reciprocal space
695 <beta|phi> representation : reciprocal space
696 spin-orbit coupling : off
697
698 **************************** Basis Set Parameters *****************************
699
700 plane wave basis set cut-off : 800.0000 eV
701 size of standard grid : 1.7500
702 size of fine gmax : 25.3584 1/A
703 finite basis set correction : none
704
705 **************************** Electronic Parameters ****************************
706
707 number of electrons : 32.00
708 net charge of system : 0.000
709 treating system as non-spin-polarized
710 number of bands : 20
711
712 ********************* Electronic Minimization Parameters **********************
713
714 Method: Treating system as metallic with density mixing treatment of electrons,
715 and number of SD steps : 1
716 and number of CG steps : 4
717
718 total energy / atom convergence tol. : 0.1000E-07 eV
719 eigen-energy convergence tolerance : 0.4000E-08 eV
720 max force / atom convergence tol. : ignored
721 convergence tolerance window : 3 cycles
722 max. number of SCF cycles : 200
723 number of fixed-spin iterations : 10
724 smearing scheme : Gaussian
725 smearing width : 0.2000 eV
726 Fermi energy convergence tolerance : 0.2721E-13 eV
727 periodic dipole correction : NONE
728
729 ************************** Density Mixing Parameters **************************
730
731 density-mixing scheme : Broyden
732 max. length of mixing history : 20
733 charge density mixing amplitude : 0.8000
734 cut-off energy for mixing : 800.0 eV
735
736 *********************** Population Analysis Parameters ************************
737
738 Population analysis with cutoff : 3.000 A
739 Population analysis output : summary and pdos components
740
741 ****************************** Phonon Parameters ******************************
742
743 phonon calculation method : finite displacement
744 finite displacement amplitude : 0.5292E-02 A
745 fine phonon calculation method : none
746 LO/TO splitting term : not included
747 acoustic phonon sum rule : correct D(q) in recip-space
748 Born effective charges : not calculated
749 Raman intensities : not calculated
750 phonon k-points : use reduced set
751 phonon DOS : not calculated
752 backups results every : 3600 seconds
753 band convergence tolerance : 0.1000E-08 eV
754
755 *******************************************************************************
756
757
758 -------------------------------
759 Unit Cell
760 -------------------------------
761 Real Lattice(A) Reciprocal Lattice(1/A)
762 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000
763 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000
764 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202
765
766 Lattice parameters(A) Cell Angles
767 a = 5.475451 alpha = 90.000000
768 b = 5.475451 beta = 90.000000
769 c = 5.475451 gamma = 90.000000
770
771 Current cell volume = 164.157119 A**3
772 density = 1.368713 AMU/A**3
773 = 2.272802 g/cm^3
774
775 -------------------------------
776 Cell Contents
777 -------------------------------
778 Total number of ions in cell = 8
779 Total number of species in cell = 1
780 Max number of any one species = 8
781
782 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
783 x Element Atom Fractional coordinates of atoms x
784 x Number u v w x
785 x----------------------------------------------------------x
786 x Si 1 0.000000 0.000000 0.000000 x
787 x Si 2 0.750000 0.750000 0.250000 x
788 x Si 3 0.500000 0.000000 0.500000 x
789 x Si 4 0.750000 0.250000 0.750000 x
790 x Si 5 0.000000 0.500000 0.500000 x
791 x Si 6 0.250000 0.250000 0.250000 x
792 x Si 7 0.250000 0.750000 0.750000 x
793 x Si 8 0.500000 0.500000 0.000000 x
794 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
795
796
797 No user defined ionic velocities
798
799 -------------------------------
800 Details of Species
801 -------------------------------
802
803 Mass of species in AMU
804 Si 28.0855000
805
806 Electric Quadrupole Moment (Barn)
807 Si 1.0000000 No Isotope Defined
808
809 Files used for pseudopotentials:
810 Si 3|1.8|5|6|7|30:31:32
811
812 -------------------------------
813 k-Points For BZ Sampling
814 -------------------------------
815 MP grid size for SCF calculation is 2 2 2
816 with an offset of 0.000 0.000 0.000
817 Number of kpoints used = 1
818
819 -------------------------------
820 Symmetry and Constraints
821 -------------------------------
822
823 Cell is a supercell containing 4 primitive cells
824 Maximum deviation from symmetry = 0.993638E-35 ANG
825
826 Number of symmetry operations = 192
827 Number of ionic constraints = 24
828 Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
829 Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d
830
831 Set iprint > 1 for details on symmetry rotations/translations
832
833 Centre of mass is NOT constrained
834 Set iprint > 1 for details of linear ionic constraints
835
836 Number of cell constraints= 5
837 Cell constraints are: 1 1 1 0 0 0
838
839 External pressure/stress (GPa)
840 0.00000 0.00000 0.00000
841 0.00000 0.00000
842 0.00000
843
844 --------------------
845 DFT-D parameters
846 --------------------
847
848 Dispersion-correction scheme : TS
849 Parameter sR : 0.940000 (default)
850 Parameter d : 20.000000 (default)
851
852 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
853 x Atomic DFT-D parameters x
854 x Species C6 alpha R0 x
855 x eV A^6 A^3 A x
856 x------------------------------------------------------------------x
857 x Si 182.2457 5.4828 2.2225 (default) x
858 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
859
860
861 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
862 | Memory Disk |
863 | Baseline code, static data and system overhead 519.0 MB 0.0 MB |
864 | BLAS internal memory storage 0.0 MB 0.0 MB |
865 | Model and support data 35.5 MB 0.0 MB |
866 | Band structure calculation requirements 1.4 MB 0.0 MB |
867 | Force calculation requirements 2.3 MB 0.0 MB |
868 | ----------------------------- |
869 | Approx. total storage required per process 556.8 MB 0.0 MB |
870 | |
871 | Requirements will fluctuate during execution and may exceed these estimates |
872 +-----------------------------------------------------------------------------+
873 Using band-structure calculation to reconstruct wavefunctions from groundstate
874 density.
875 =====================================================================
876 + +
877 + B A N D S T R U C T U R E C A L C U L A T I O N +
878 + +
879 + Calculation re-parallelised over 8 processes. +
880 + Data distributed by G-vector(8-way) +
881 + +
882 + ================================================================= +
883 + +
884 + Band Structure Calculation: Progress report on root process +
885 + +
886 + There are 1 BS k-points. Root process contains 1 of them. +
887 + +
888 + BS Iteration: 1 of (up to) 60, Time: 0.32s. +
889 + BS Iteration: 2 of (up to) 60, Time: 0.24s. +
890 + BS Iteration: 3 of (up to) 60, Time: 0.24s. +
891 + BS Iteration: 4 of (up to) 60, Time: 0.24s. +
892 + BS Iteration: 5 of (up to) 60, Time: 0.22s. +
893 + Spin= 1 of 1, K-point= 1 of 1 completed, Time: 1.39s. +
894 + Finished BS calculation on root process (waiting for others). +
895 + +
896 + ================================================================= +
897 + Electronic energies +
898 + ------------------- +
899 + +
900 + Band number Energy in eV +
901 + ================================================================= +
902 + +
903 + ----------------------------------------------------------------- +
904 + Spin=1 kpt= 1 ( -0.250000 -0.250000 -0.250000) kpt-group= 1 +
905 + ----------------------------------------------------------------- +
906 + +
907 + 1 -6.795561 +
908 + 2 -4.922562 +
909 + 3 -4.922562 +
910 + 4 -4.922457 +
911 + 5 -2.101159 +
912 + 6 -2.101159 +
913 + 7 -2.101003 +
914 + 8 0.332914 +
915 + 9 0.759541 +
916 + 10 0.759541 +
917 + 11 0.759594 +
918 + 12 2.058762 +
919 + 13 2.058899 +
920 + 14 2.058899 +
921 + 15 3.472965 +
922 + 16 3.472965 +
923 + 17 5.755527 +
924 + 18 5.755527 +
925 + 19 5.755551 +
926 + 20 6.157048 +
927 =====================================================================
928 WARNING: Your unit cell might be too small to get accurate results for van der
929 Waals
930 Perturbation 1 (of 1): Si 1 X at q=( 0.000, 0.000, 0.000): 6.09s
931 Parallel strategy changed for perturbation using 2 k-points
932 Data is distributed by G-vector(4-way) and k-point(2-way) and band(1-way)
933 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
934 | Memory Disk |
935 | Baseline code, static data and system overhead 519.0 MB 0.0 MB |
936 | BLAS internal memory storage 0.0 MB 0.0 MB |
937 | Model and support data 35.5 MB 0.0 MB |
938 | Baseline code, static data and system overhead 519.0 MB 0.0 MB |
939 | BLAS internal memory storage 0.0 MB 0.0 MB |
940 | Model and support data 35.5 MB 0.0 MB |
941 | Finite displacement phonon requirements 12.5 MB 0.0 MB |
942 | ----------------------------- |
943 | Approx. total storage required per process 1121.5 MB 0.0 MB |
944 | |
945 | Requirements will fluctuate during execution and may exceed these estimates |
946 +-----------------------------------------------------------------------------+
947
948 Phonon calculation: q-point 1 (of 1) ( 0.000, 0.000, 0.000): 9.71s
949 -------------------------------------------------------------------------------
950
951 ==============================================================================
952 + Vibrational Frequencies +
953 + ----------------------- +
954 + +
955 + Performing frequency calculation at 1 wavevector (q-pt ) +
956 + ========================================================================== +
957 + +
958 + -------------------------------------------------------------------------- +
959 + q-pt= 1 ( 0.000000 0.000000 0.000000) 1.0000000000 +
960 + -------------------------------------------------------------------------- +
961 + Acoustic sum rule correction < 2.516692 cm-1 applied +
962 + N Frequency irrep. ir active raman active +
963 + (cm-1) +
964 + +
965 + 1 -0.026685 a N N +
966 + 2 -0.026685 a N N +
967 + 3 -0.026685 a N N +
968 + 4 157.622629 b N N +
969 + 5 157.622629 b N N +
970 + 6 157.622629 b N N +
971 + 7 157.622629 b N N +
972 + 8 157.622629 b N N +
973 + 9 157.622629 b N N +
974 + 10 401.566554 c N N +
975 + 11 401.566554 c N N +
976 + 12 401.566554 c N N +
977 + 13 401.566554 c N N +
978 + 14 401.566554 c N N +
979 + 15 401.566554 c N N +
980 + 16 439.034474 d N N +
981 + 17 439.034474 d N N +
982 + 18 439.034474 d N N +
983 + 19 439.034474 d N N +
984 + 20 439.034474 d N N +
985 + 21 439.034474 d N N +
986 + 22 506.129854 e N Y +
987 + 23 506.129854 e N Y +
988 + 24 506.129854 e N Y +
989 + .......................................................................... +
990 + Character table from group theory analysis of eigenvectors +
991 + Point Group = 32, Oh +
992 + .......................................................................... +
993 + Rep Mul | E 2' -4 3 m_v m_v I 2" 4 -3 +
994 + | ---------------------------------------- +
995 + a T1u 1 | 3 -1 -1 0 1 1 -3 -1 1 0 +
996 + b ? 1 | 6 -2 0 0 0 0 0 -2 0 0 +
997 + c ? 1 | 6 2 0 0 2 0 0 0 0 0 +
998 + d ? 1 | 6 -2 0 0 0 0 0 2 0 0 +
999 + e T2g 1 | 3 -1 -1 0 1 -1 3 1 -1 0 +
1000 ==============================================================================
1001
1002 ************** Constrained Symmetrised Forces **************
1003 * *
1004 * Cartesian components (eV/A) *
1005 * -------------------------------------------------------- *
1006 * x y z *
1007 * *
1008 * Si 1 -0.00000 0.00000 0.00000 *
1009 * Si 2 0.00000 0.00000 0.00000 *
1010 * Si 3 0.00000 0.00000 -0.00000 *
1011 * Si 4 0.00000 -0.00000 0.00000 *
1012 * Si 5 -0.00000 -0.00000 -0.00000 *
1013 * Si 6 0.00000 -0.00000 -0.00000 *
1014 * Si 7 -0.00000 0.00000 0.00000 *
1015 * Si 8 0.00000 0.00000 0.00000 *
1016 * *
1017 ************************************************************
1018
1019 Pseudo atomic calculation performed for Si 3s2 3p2
1020
1021 Converged in 20 iterations to a total energy of -165.0690 eV
1022 Charge spilling parameter for spin component 1 = 0.85%
1023
1024 Orbital Populations
1025 Ion Atom Orbital Charge
1026 -------------------------------------------
1027 Si 1 S 1.363
1028 Si 1 Px 0.879
1029 Si 1 Py 0.879
1030 Si 1 Pz 0.879
1031 Si 2 S 1.363
1032 Si 2 Px 0.879
1033 Si 2 Py 0.879
1034 Si 2 Pz 0.879
1035 Si 3 S 1.363
1036 Si 3 Px 0.879
1037 Si 3 Py 0.879
1038 Si 3 Pz 0.879
1039 Si 4 S 1.363
1040 Si 4 Px 0.879
1041 Si 4 Py 0.879
1042 Si 4 Pz 0.879
1043 Si 5 S 1.363
1044 Si 5 Px 0.879
1045 Si 5 Py 0.879
1046 Si 5 Pz 0.879
1047 Si 6 S 1.362
1048 Si 6 Px 0.879
1049 Si 6 Py 0.879
1050 Si 6 Pz 0.879
1051 Si 7 S 1.363
1052 Si 7 Px 0.879
1053 Si 7 Py 0.879
1054 Si 7 Pz 0.879
1055 Si 8 S 1.363
1056 Si 8 Px 0.879
1057 Si 8 Py 0.879
1058 Si 8 Pz 0.879
1059 -------------------------------------------
1060 Total: 32.000
1061 -------------------------------------------
1062
1063 Atomic Populations (Mulliken)
1064 -----------------------------
1065 Species Ion s p d f Total Charge (e)
1066 =====================================================================
1067 Si 1 1.36 2.64 0.00 0.00 4.00 0.00
1068 Si 2 1.36 2.64 0.00 0.00 4.00 0.00
1069 Si 3 1.36 2.64 0.00 0.00 4.00 0.00
1070 Si 4 1.36 2.64 0.00 0.00 4.00 0.00
1071 Si 5 1.36 2.64 0.00 0.00 4.00 0.00
1072 Si 6 1.36 2.64 0.00 0.00 4.00 0.00
1073 Si 7 1.36 2.64 0.00 0.00 4.00 0.00
1074 Si 8 1.36 2.64 0.00 0.00 4.00 0.00
1075 =====================================================================
1076
1077 Bond Population Length (A)
1078 ======================================================================
1079 Si 7 -- Si 8 0.74 2.37094
1080 Si 6 -- Si 8 0.74 2.37094
1081 Si 5 -- Si 7 0.74 2.37094
1082 Si 5 -- Si 6 0.74 2.37094
1083 Si 4 -- Si 8 0.74 2.37094
1084 Si 4 -- Si 5 0.74 2.37094
1085 Si 3 -- Si 7 0.74 2.37094
1086 Si 3 -- Si 6 0.74 2.37094
1087 Si 3 -- Si 4 0.74 2.37094
1088 Si 2 -- Si 8 0.74 2.37094
1089 Si 2 -- Si 5 0.74 2.37094
1090 Si 2 -- Si 3 0.74 2.37094
1091 Si 1 -- Si 7 0.74 2.37094
1092 Si 1 -- Si 6 0.74 2.37094
1093 Si 1 -- Si 4 0.74 2.37094
1094 Si 1 -- Si 2 0.74 2.37094
1095 ======================================================================
1096
1097
1098 Writing analysis data to Si.castep_bin
1099
1100 A BibTeX formatted list of references used in this run has been written to
1101 Si.bib
1102
1103 Initialisation time = 3.86 s
1104 Calculation time = 6.10 s
1105 Finalisation time = 0.26 s
1106 Total time = 10.21 s
1107 Peak Memory Use = 744044 kB
1108
1109 Overall parallel efficiency rating: Poor (46%)
1110
1111 Data was distributed by:-
1112 G-vector (8-way); efficiency rating: Poor (47%)
1113
1114 Parallel notes:
1115 1) Calculation only took 10.0 s, so efficiency estimates may be inaccurate.