changeset 0:e4097a3e3e75 draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:20:08 +0000
parents
children 904815426ba8
files get_out_folder.py pm_uep_opt.xml run.sh test-data/Si.castep test-data/Si.den_fmt test-data/Sifail.den_fmt test-data/muonated-default-folder.zip test-data/muonated.zip test-data/tree-default-folder.txt test-data/tree.txt
diffstat 10 files changed, 47961 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/get_out_folder.py	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,11 @@
+import sys
+
+import yaml
+
+
+try:
+    with open('params.yaml') as f:
+        data = yaml.safe_load(f)
+    sys.stdout.write(data['out_folder'])
+except KeyError:
+    sys.stdout.write('muon-airss-out')
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/pm_uep_opt.xml	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,175 @@
+<tool id="pm_uep_opt" name="PyMuonSuite AIRSS UEP Optimise" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01">
+    <description>run UEP optimisation</description>
+    <macros>
+        <!-- version of underlying tool (PEP 440) -->
+        <token name="@TOOL_VERSION@">0.2.1</token>
+        <!-- version of this tool wrapper (integer) -->
+        <token name="@WRAPPER_VERSION@">1</token>
+        <!-- citation should be updated with every underlying tool version -->
+        <!-- typical fields to update are version, month, year, and doi -->
+        <token name="@TOOL_CITATION@">
+            @software{pymuon-suite,
+                author = {Sturniolo, Simone and Liborio, Leandro and Chadwick, Eli and Murgatroyd, Laura and Laverack, Adam and {Muon Spectroscopy Computational Project}},
+                license = {GPL-3.0},
+                title = {{pymuon-suite}},
+                url = {https://github.com/muon-spectroscopy-computational-project/pymuon-suite},
+                version = {v0.2.1},
+                month = {2},
+                year = {2022},
+                doi = {}
+            }
+        </token>
+    </macros>
+    <creator>
+        <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
+        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
+        <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
+    </creator>
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">pymuonsuite</requirement>
+        <requirement type="package" version="3.0">zip</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        unzip "$muonated_structures" &&
+        if test -f "params.yaml"; then echo "params.yaml present"; else echo "params.yaml missing" && exit 64; fi &&
+        if ( test -f input_structure.* ) ; then echo "input structure present"; else echo "input structure missing" && exit 64; fi &&
+        charge_density_name=\$(sed 's/ //g' <<< "$charge_density.name") &&
+        ln -s $charge_density \$charge_density_name &&
+        x="\$charge_density_name" &&
+        echo "calculated seed name \$x" &&
+        ln -s $castep_log "\${x%%.*}.castep" &&
+        out_folder="`python ${__tool_directory__}/get_out_folder.py`" &&
+        find \$out_folder -type f -name "*.yaml" | xargs sed -i "s#^chden_path: .*#chden_path: .\/#g" &&
+        find \$out_folder -type f -name "*.yaml" | xargs sed -i "s#^chden_seed: .*#chden_seed: \${x%%.*}#g" &&
+        bash ${__tool_directory__}/run.sh \$out_folder &&
+        zip -r out_zip.zip \$out_folder params.yaml input_structure.* &&
+        find \$out_folder > tree.txt
+    ]]></command>
+    <inputs>
+        <param type="data" name="muonated_structures" label="Muonated structures (.zip)" format="zip" help="A zip folder containing muonated structures, as generated by the 'Generate muonated structures' tool or pm-muairss."/>
+        <param type="data" name="charge_density" label="Charge density file (.den_fmt)" format="txt" help="The charge density file created by CASTEP during your initial DFT simulation for the structure."/>
+        <param type="data" name="castep_log" label="CASTEP log (.castep)" format="txt" help="The CASTEP log for your initial DFT simulation for the structure."/>
+        <param type="hidden" name="testing" label="Test mode" value="false"/>
+    </inputs>
+    <outputs>
+        <data label="UEP results for $muonated_structures.name" name="uep_results" format="zip" from_work_dir="out_zip.zip"/>
+        <data label="File tree (testing only)" name="file_tree" format="txt" from_work_dir="tree.txt" hidden="true">
+            <filter>(testing == "true")</filter>
+        </data>
+    </outputs>
+    <tests>
+        <test>
+            <param name="testing" value="true"/>
+            <param name="muonated_structures" value="muonated.zip" ftype="zip"/>
+            <param name="charge_density" value="Si.den_fmt" ftype="txt"/>
+            <param name="castep_log" value="Si.castep" ftype="txt"/>
+            <output name="file_tree" file="tree.txt" ftype="txt" sort="true">
+                <assert_contents>
+                    <has_size value="1780"/>
+                </assert_contents>
+            </output>
+        </test>
+        <test expect_num_outputs="2">
+            <param name="testing" value="true"/>
+            <param name="muonated_structures" value="muonated-default-folder.zip" ftype="zip"/>
+            <param name="charge_density" value="Si.den_fmt" ftype="txt"/>
+            <param name="castep_log" value="Si.castep" ftype="txt"/>
+            <output name="file_tree" file="tree-default-folder.txt" sort="true"/>
+        </test>
+        <test expect_failure="true">
+            <param name="testing" value="true"/>
+            <param name="muonated_structures" value="muonated-default-folder.zip" ftype="zip"/>
+            <param name="castep_log" value="Si.castep" ftype="txt"/>
+            <param name="charge_density" value="Sifail.den_fmt" ftype="txt"/>
+            <assert_stderr>
+                <has_text text="Error:  FMT file has no header"/>
+            </assert_stderr>
+        </test>
+        <!-- check that file_tree filter works -->
+        <test expect_num_outputs="1">
+            <param name="testing" value="false"/>
+            <param name="muonated_structures" value="muonated.zip" ftype="zip"/>
+            <param name="charge_density" value="Si.den_fmt" ftype="txt"/>
+            <param name="castep_log" value="Si.castep" ftype="txt"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+        Given a set of input muonated structures (structures containing a muon), applies UEP optimisation to refine them.
+
+        This tool requires CASTEP inputs for the UEP method, meaning your initial DFT simulation must have been done with CASTEP.
+        The structure you used as input to the '`Generate muonated structures`_' tool or pm-muairss beforehand should come from the same simulation run.
+
+        Command-line usage: pm-uep-opt [-h] [-t {r,w}] structures parameter_file
+
+        .. _Generate muonated structures: /tool_runner?tool_id=pm_muairss_write
+    ]]></help>
+    <citations>
+        <citation type="bibtex">
+            @TOOL_CITATION@
+        </citation>
+        <citation type="bibtex">
+            @article{airss,
+                author = {Liborio, L. and Sturniolo, S. and Jochym, D.},
+                title = {Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)},
+                journal = {The Journal of Chemical Physics},
+                volume = {148},
+                pages = {134114},
+                year = {2018},
+                doi={10.1063/1.5024450},
+                URL={
+                    https://doi.org/10.1063/1.5024450
+                },
+                eprint={
+                    https://doi.org/10.1063/1.5024450
+                }
+            }
+        </citation>
+        <citation type="bibtex">
+            @article{doi:10.1063/1.5085197,
+                author = {Sturniolo,Simone  and Liborio,Leandro  and Jackson,Samuel },
+                title = {Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals},
+                journal = {The Journal of Chemical Physics},
+                volume = {150},
+                number = {15},
+                pages = {154301},
+                year = {2019},
+                doi = {10.1063/1.5085197},
+                URL = {
+                        https://doi.org/10.1063/1.5085197
+                },
+                eprint = {
+                        https://doi.org/10.1063/1.5085197
+                }
+            }
+        </citation>
+        <citation type="bibtex">
+            @article{doi:10.1063/5.0012381,
+                author = {Sturniolo,Simone  and Liborio,Leandro },
+                title = {Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method},
+                journal = {The Journal of Chemical Physics},
+                volume = {153},
+                number = {4},
+                pages = {044111},
+                year = {2020},
+                doi = {10.1063/5.0012381},
+                URL = {
+                        https://doi.org/10.1063/5.0012381
+                },
+                eprint = {
+                        https://doi.org/10.1063/5.0012381
+                },
+                abstract = { Finding the stopping site of the muon in a muon-spin relaxation experiment is one of the main problems of muon spectroscopy, and computational techniques that make use of quantum chemistry simulations can be of great help when looking for this stopping site. The most thorough approach would require the use of simulations, such as Density Functional Theory (DFT), to test and optimise multiple possible sites, accounting for the effect that the added muon has on its surroundings. However, this can be computationally expensive and sometimes unnecessary. Hence, in this work, we present a software implementation of the Unperturbed Electrostatic Potential (UEP) Method: an approach used for finding the muon stopping site in crystalline materials. The UEP method requires only one DFT calculation, necessary to compute the electronic density. This, in turn, is used to calculate the minima of the crystalline material’s electrostatic potential and the estimates of the muon stopping site, relying on the approximation that the muon’s presence does not significantly affect its surroundings. One of the main UEP’s assumptions is that the muon stopping site will be one of the crystalline material’s electrostatic potential minima. In this regard, we also propose some symmetry-based considerations about the properties of this crystalline material’s electrostatic potential, in particular, which sites are more likely to be its minima and why the unperturbed approximation may be sufficiently robust for them. We introduce the Python software package pymuon-suite and the various utilities it provides to facilitate these calculations, and finally, we demonstrate the effectiveness of the method with some chosen example systems. }
+            }
+        </citation>
+        <citation type="bibtex">
+            @article {castep,
+                author = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J. and Probert, M. I. J. and Refson, K. and Payne, M. C.},
+                title = {First principles methods using CASTEP},
+                journal = {Zeitschrift fuer Kristallographie},
+                volume = {220},
+                pages = {567},
+                year = {2005}
+            }
+        </citation>
+    </citations>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/run.sh	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,15 @@
+#! /bin/bash
+
+set -o errexit
+
+for x in $1/*/*/*.yaml 
+do 
+    
+    if ! out=$(pm-uep-opt $x)
+    then 
+    echo 1>&2 "$out"; exit 1
+    else
+    echo "$out"
+    fi
+done || exit
+#pm-uep-opt 
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.castep	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,925 @@
+ +-------------------------------------------------+
+ |                                                 |
+ |      CCC   AA    SSS  TTTTT  EEEEE  PPPP        |
+ |     C     A  A  S       T    E      P   P       |
+ |     C     AAAA   SS     T    EEE    PPPP        |
+ |     C     A  A     S    T    E      P           |
+ |      CCC  A  A  SSS     T    EEEEE  P           |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ | Welcome to Academic Release CASTEP version 18.1 |          
+ | Ab Initio Total Energy Program                  |
+ |                                                 |
+ | Authors:                                        |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip,   |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne      |
+ |                                                 |
+ | Contributors:                                   |
+ | P. Lindan, P. Haynes, J. White, V. Milman,      |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula,      |
+ | B. Montanari, D. Quigley, M. Glover,            |
+ | L. Bernasconi, A. Perlov, M. Plummer,           |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym       |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones       |
+ | T. Green, I. J. Bush, C. J. Armstrong,          |
+ | E. J. Higgins, E. L. Brown, M. S. McFly,        |
+ | J. Wilkins, B-C. Shih, P. J. P. Byrne           |
+ |                                                 |
+ | Copyright (c) 2000 - 2017                       |
+ |                                                 |
+ |     Distributed under the terms of an           |
+ |     Agreement between the United Kingdom        |
+ |     Car-Parrinello (UKCP) Consortium,           |
+ |     Daresbury Laboratory and Accelrys, Inc.     |
+ |                                                 |
+ | Please cite                                     |
+ |                                                 |
+ |     "First principles methods using CASTEP"     |
+ |                                                 |
+ |         Zeitschrift fuer Kristallographie       |
+ |           220(5-6) pp. 567-570 (2005)           |
+ |                                                 |
+ | S. J. Clark, M. D. Segall, C. J. Pickard,       |
+ | P. J. Hasnip, M. J. Probert, K. Refson,         |
+ | M. C. Payne                                     |
+ |                                                 |
+ |       in all publications arising from          |
+ |              your use of CASTEP                 |
+ |                                                 |
+ +-------------------------------------------------+
+ 
+ 
+ Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000
+ from code version baee3ec33e17+  Mon, 11 Dec 2017 11:05:17 +0000
+ Compiler: Intel Fortran 17.0.2.174; Optimisation: fast
+ MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0)
+ FFT Lib : mkl
+ Fundamental constants values: CODATA 2014
+ 
+ Run started: Mon, 06 Sep 2021 11:25:23 +0100
+ 
+ Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
+ 
+ Converged in 54 iterations to an ae energy of -7886.857 eV
+ 
+   ============================================================                
+   | Pseudopotential Report - Date of generation  6-09-2021   |                
+   ------------------------------------------------------------                
+   | Element: Si Ionic charge:  4.00 Level of theory: PBE     |                
+   | Atomic Solver: Koelling-Harmon                           |                
+   |                                                          |                
+   |               Reference Electronic Structure             |                
+   |         Orbital         Occupation         Energy        |                
+   |            3s              2.000           -0.397        |                
+   |            3p              2.000           -0.150        |                
+   |                                                          |                
+   |                 Pseudopotential Definition               |                
+   |        Beta     l      e      Rc     scheme   norm       |                
+   |          1      0   -0.397   1.797     qc      0         |                
+   |          2      0    0.250   1.797     qc      0         |                
+   |          3      1   -0.150   1.797     qc      0         |                
+   |          4      1    0.250   1.797     qc      0         |                
+   |          5      2    0.000   1.797     qc      0         |                
+   |          6      2    0.250   1.797     qc      0         |                
+   |         loc     3    0.000   1.797     pn      0         |                
+   |                                                          |                
+   | Augmentation charge Rinner = 1.255                       |                
+   | Partial core correction Rc = 1.255                       |                
+   ------------------------------------------------------------                
+   | "3|1.8|5|6|7|30:31:32"                                   |                
+   ------------------------------------------------------------                
+   |      Author: Chris J. Pickard, Cambridge University      |                
+   ============================================================                
+ 
+ Pseudo atomic calculation performed for Si 3s2 3p2
+ 
+ Converged in 23 iterations to a total energy of -165.0674 eV
+ 
+ Calculation not parallelised.
+
+ ************************************ Title ************************************
+ 
+
+ ***************************** General Parameters ******************************
+  
+ output verbosity                               : normal  (1)
+ write checkpoint data to                       : Si.check
+ type of calculation                            : geometry optimization
+ stress calculation                             : off
+ density difference calculation                 : off
+ electron localisation func (ELF) calculation   : off
+ Hirshfeld analysis                             : off
+ unlimited duration calculation
+ timing information                             : on
+ memory usage estimate                          : on
+ write extra output files                       : on
+ write final potential to formatted file        : off
+ write final density to formatted file          : on
+ write structure in CELL formatted file         : on
+ write BibTeX reference list                    : on
+ write OTFG pseudopotential files               : on
+ write electrostatic potential file             : on
+ write bands file                               : on
+ checkpoint writing                             : both castep_bin and check files
+  
+ output         length unit                     : A
+ output           mass unit                     : amu
+ output           time unit                     : ps
+ output         charge unit                     : e
+ output           spin unit                     : hbar/2
+ output         energy unit                     : eV
+ output          force unit                     : eV/A
+ output       velocity unit                     : A/ps
+ output       pressure unit                     : GPa
+ output     inv_length unit                     : 1/A
+ output      frequency unit                     : cm-1
+ output force constant unit                     : eV/A**2
+ output         volume unit                     : A**3
+ output   IR intensity unit                     : (D/A)**2/amu
+ output         dipole unit                     : D
+ output         efield unit                     : eV/A/e
+ output        entropy unit                     : J/mol/K
+  
+ wavefunctions paging                           : none
+ random number generator seed                   : randomised (112523545)
+ data distribution                              : optimal for this architecture
+ optimization strategy                          : maximize speed(+++)
+
+ *********************** Exchange-Correlation Parameters ***********************
+  
+ using functional                               : Perdew Burke Ernzerhof
+ relativistic treatment                         : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction    : off
+
+ ************************* Pseudopotential Parameters **************************
+  
+ pseudopotential representation                 : reciprocal space
+ <beta|phi> representation                      : reciprocal space
+ spin-orbit coupling                            : off
+
+ **************************** Basis Set Parameters *****************************
+  
+ plane wave basis set cut-off                   :   450.0000   eV
+ size of standard grid                          :     1.7500
+ size of   fine   gmax                          :    19.0188   1/A
+ finite basis set correction                    : automatic
+ number of sample energies                      :          3
+           sample  spacing                      :     5.0000   eV
+
+ **************************** Electronic Parameters ****************************
+  
+ number of  electrons                           :  32.00    
+ net charge of system                           :  0.000    
+ treating system as non-spin-polarized
+ number of bands                                :         20
+
+ ********************* Electronic Minimization Parameters **********************
+  
+ Method: Treating system as metallic with density mixing treatment of electrons,
+         and number of  SD  steps               :          1
+         and number of  CG  steps               :          4
+  
+ total energy / atom convergence tol.           : 0.1000E-08   eV
+ eigen-energy convergence tolerance             : 0.5000E-09   eV
+ max force / atom convergence tol.              : ignored
+ convergence tolerance window                   :          3   cycles
+ max. number of SCF cycles                      :        100
+ number of fixed-spin iterations                :         10
+ smearing scheme                                : Gaussian
+ smearing width                                 : 0.2000       eV
+ Fermi energy convergence tolerance             : 0.2721E-13   eV
+ periodic dipole correction                     : NONE
+
+ ************************** Density Mixing Parameters **************************
+  
+ density-mixing scheme                          : Broyden
+ max. length of mixing history                  :         20
+ charge density mixing amplitude                : 0.8000    
+ cut-off energy for mixing                      :  450.0       eV
+
+ *********************** Population Analysis Parameters ************************
+  
+ Population analysis with cutoff                :  3.000       A
+ Population analysis output                     : summary and pdos components
+
+ ********************** Geometry Optimization Parameters ***********************
+  
+ optimization method                            : LBFGS
+ max. no. of LBFGS updates                      : unbounded
+ variable cell method                           : fixed basis quality
+ max. number of steps                           :        100
+ estimated bulk modulus                         :  500.0       GPa
+ estimated <frequency>                          :  1668.       cm-1
+ geom line minimiser                            : on
+ with line minimiser tolerance                  :     0.4000
+ total energy convergence tolerance             : 0.2000E-04   eV/atom
+        max ionic |force| tolerance             : 0.5000E-01   eV/A
+ max ionic |displacement| tolerance             : 0.1000E-02   A
+   max |stress component| tolerance             : 0.1000       GPa
+ convergence tolerance window                   :          2   steps
+ backup results every                           :       3600   seconds
+ write geom trajectory file                     : on
+
+ *******************************************************************************
+  
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)                      Reciprocal Lattice(1/A)
+     5.3810000     0.0000000     0.0000000        1.167661272   0.000000000   0.000000000
+     0.0000000     5.3810000     0.0000000        0.000000000   1.167661272   0.000000000
+     0.0000000     0.0000000     5.3810000        0.000000000   0.000000000   1.167661272
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.381000          alpha =   90.000000
+                    b =      5.381000          beta  =   90.000000
+                    c =      5.381000          gamma =   90.000000
+ 
+                       Current cell volume =           155.807721       A**3
+                                   density =             1.442059   AMU/A**3
+                                           =             2.394596     g/cm^3
+ 
+                           -------------------------------
+                                     Cell Contents
+                           -------------------------------
+                         Total number of ions in cell =    8
+                      Total number of species in cell =    1
+                        Max number of any one species =    8
+ 
+            xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+            x  Element    Atom        Fractional coordinates of atoms  x
+            x            Number           u          v          w      x
+            x----------------------------------------------------------x
+            x  Si           1         0.000000   0.000000   0.000000   x 
+            x  Si           2         0.750000   0.750000   0.250000   x 
+            x  Si           3         0.500000   0.000000   0.500000   x 
+            x  Si           4         0.750000   0.250000   0.750000   x 
+            x  Si           5         0.000000   0.500000   0.500000   x 
+            x  Si           6         0.250000   0.250000   0.250000   x 
+            x  Si           7         0.250000   0.750000   0.750000   x 
+            x  Si           8         0.500000   0.500000   0.000000   x 
+            xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ 
+ 
+                         No user defined ionic velocities
+ 
+                           -------------------------------
+                                   Details of Species
+                           -------------------------------
+ 
+                               Mass of species in AMU
+                                    Si   28.0855000
+ 
+                          Electric Quadrupole Moment (Barn)
+                                    Si    1.0000000 No Isotope Defined
+ 
+                          Files used for pseudopotentials:
+                                    Si 3|1.8|5|6|7|30:31:32
+ 
+                           -------------------------------
+                              k-Points For BZ Sampling
+                           -------------------------------
+                       MP grid size for SCF calculation is  2  2  2
+                            with an offset of   0.000  0.000  0.000
+                       Number of kpoints used =             1
+ 
+                           -------------------------------
+                               Symmetry and Constraints
+                           -------------------------------
+ 
+                      Cell is a supercell containing 4 primitive cells
+                      Maximum deviation from symmetry =  0.00000         ANG
+ 
+                      Number of symmetry operations   =         192
+                      Number of ionic constraints     =           3
+                      Point group of crystal =    32: Oh, m-3m, 4/m -3 2/m
+                      Space group of crystal =   227: Fd-3m, F 4d 2 3 -1d
+ 
+             Set iprint > 1 for details on symmetry rotations/translations
+ 
+                         Centre of mass is constrained
+             Set iprint > 1 for details of linear ionic constraints
+ 
+                         Number of cell constraints= 5
+                         Cell constraints are:  1 1 1 0 0 0
+ 
+                         External pressure/stress (GPa)
+                          0.00000   0.00000   0.00000
+                                    0.00000   0.00000
+                                              0.00000
+  
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Baseline code, static data and system overhead      147.0 MB         0.0 MB |
+| BLAS internal memory storage                          0.0 MB         0.0 MB |
+| Model and support data                               96.5 MB         0.0 MB |
+| Electronic energy minimisation requirements          18.1 MB         0.0 MB |
+| Force calculation requirements                        6.8 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          261.6 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+Calculating finite basis set correction with  3 cut-off energies.
+Finite basis spacing too small - increasing from    5.000 eV to    5.500 eV.
+Calculating total energy with cut-off of  439.000 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -5.64101230E+001  0.00000000E+000                         4.47  <-- SCF
+      1  -1.26087137E+003  7.30782707E+000   1.50557656E+002       4.68  <-- SCF
+      2  -1.35938629E+003  4.66581032E+000   1.23143640E+001       4.82  <-- SCF
+      3  -1.36377374E+003  4.76579695E+000   5.48431567E-001       4.92  <-- SCF
+      4  -1.36313460E+003  4.91722518E+000  -7.98919709E-002       5.16  <-- SCF
+      5  -1.36310173E+003  5.01437495E+000  -4.10929548E-003       5.39  <-- SCF
+      6  -1.36310836E+003  5.02981306E+000   8.29406823E-004       5.63  <-- SCF
+      7  -1.36310970E+003  5.04087673E+000   1.67179288E-004       5.85  <-- SCF
+      8  -1.36310971E+003  5.04130088E+000   1.52437545E-006       6.10  <-- SCF
+      9  -1.36310971E+003  5.04144672E+000   1.03787821E-007       6.32  <-- SCF
+     10  -1.36310971E+003  5.04145497E+000   1.54362213E-009       6.50  <-- SCF
+     11  -1.36310971E+003  5.04146302E+000  -1.02958090E-011       6.68  <-- SCF
+     12  -1.36310971E+003  5.04145707E+000   1.25894059E-010       6.85  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.109714972     eV
+Final free energy (E-TS)    =  -1363.109714972     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.109714972     eV
+ 
+Calculating total energy with cut-off of  444.500 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36310971E+003  0.00000000E+000                         7.11  <-- SCF
+      1  -1.36310978E+003  5.04145634E+000   7.60888708E-006       7.23  <-- SCF
+      2  -1.36310978E+003  5.04145634E+000   2.13360099E-009       7.44  <-- SCF
+      3  -1.36310978E+003  5.04145364E+000   1.09765892E-008       7.61  <-- SCF
+      4  -1.36310978E+003  5.04145382E+000   4.52193867E-010       7.78  <-- SCF
+      5  -1.36310978E+003  5.04145384E+000   1.62412762E-011       7.96  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.109775952     eV
+Final free energy (E-TS)    =  -1363.109775952     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.109775952     eV
+ 
+Calculating total energy with cut-off of  450.000 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36310978E+003  0.00000000E+000                         8.21  <-- SCF
+      1  -1.36310985E+003  5.04145272E+000   9.67300632E-006       8.34  <-- SCF
+      2  -1.36310985E+003  5.04145272E+000   2.84176414E-009       8.54  <-- SCF
+      3  -1.36310985E+003  5.04144793E+000   1.36981147E-008       8.72  <-- SCF
+      4  -1.36310985E+003  5.04144740E+000   5.93072437E-010       8.90  <-- SCF
+      5  -1.36310985E+003  5.04144750E+000   1.82472672E-011       9.07  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.109853474     eV
+Final free energy (E-TS)    =  -1363.109853474     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.109853474     eV
+ 
+ For future reference: finite basis dEtot/dlog(Ecut) =      -0.004949eV
+ Total energy corrected for finite basis set =   -1363.109854 eV
+ 
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Model and support data                              107.3 MB         0.0 MB |
+| Electronic energy minimisation requirements          18.1 MB         0.0 MB |
+| Geometry minimisation requirements                   20.1 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          145.5 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+ 
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -5.177024      0.000000     -0.000000  *
+ *  y      0.000000     -5.177024      0.000000  *
+ *  z     -0.000000      0.000000     -5.177024  *
+ *                                               *
+ *  Pressure:    5.1770                          *
+ *                                               *
+ *************************************************
+ LBFGS: finished iteration     0 with enthalpy= -1.36310985E+003 eV
+  
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ |  dE/ion   |   0.000000E+000 |   2.000000E-005 |         eV | No  | <-- LBFGS
+ |   Smax    |   5.177024E+000 |   1.000000E-001 |        GPa | No  | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+  
+
+================================================================================
+ Starting LBFGS iteration          1 ...
+================================================================================
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration         1 with trial guess (lambda=  1.000000)
+--------------------------------------------------------------------------------
+ 
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Model and support data                              107.4 MB         0.0 MB |
+| Electronic energy minimisation requirements          18.3 MB         0.0 MB |
+| Geometry minimisation requirements                   20.2 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          145.9 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+ 
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)              Reciprocal Lattice(1/A)
+     5.3995717     0.0000000     0.0000000        1.163645127  -0.000000000  -0.000000000
+     0.0000000     5.3995717    -0.0000000       -0.000000000   1.163645127   0.000000000
+     0.0000000    -0.0000000     5.3995717       -0.000000000   0.000000000   1.163645127
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.399572          alpha =   90.000000
+                    b =      5.399572          beta  =   90.000000
+                    c =      5.399572          gamma =   90.000000
+ 
+                Current cell volume =           157.426536 A**3
+ 
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36314744E+003  0.00000000E+000                        12.34  <-- SCF
+      1  -1.36315844E+003  4.95156616E+000   1.37486053E-003      12.47  <-- SCF
+      2  -1.36315851E+003  4.95155282E+000   9.35306807E-006      12.73  <-- SCF
+      3  -1.36315662E+003  4.95776926E+000  -2.35941488E-004      12.95  <-- SCF
+      4  -1.36315648E+003  4.96110080E+000  -1.85388820E-005      13.16  <-- SCF
+      5  -1.36315648E+003  4.96155240E+000   8.59711342E-007      13.41  <-- SCF
+      6  -1.36315648E+003  4.96186437E+000   1.60128011E-007      13.62  <-- SCF
+      7  -1.36315648E+003  4.96188331E+000   2.46968907E-009      13.81  <-- SCF
+      8  -1.36315648E+003  4.96190061E+000   5.22137696E-010      13.99  <-- SCF
+      9  -1.36315648E+003  4.96190086E+000   3.14916413E-011      14.16  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.156484284     eV
+Final free energy (E-TS)    =  -1363.156484284     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.156484284     eV
+ 
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -4.061235      0.000000      0.000000  *
+ *  y      0.000000     -4.061235      0.000000  *
+ *  z      0.000000      0.000000     -4.061235  *
+ *                                               *
+ *  Pressure:    4.0612                          *
+ *                                               *
+ *************************************************
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
+ | trial step |    1.000000 |    0.253127 |    -1363.156472 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration         1 with line minimization (lambda=  4.759574)
+--------------------------------------------------------------------------------
+ 
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Model and support data                              107.8 MB         0.0 MB |
+| Electronic energy minimisation requirements          18.8 MB         0.0 MB |
+| Geometry minimisation requirements                   20.9 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          147.5 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+ 
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)              Reciprocal Lattice(1/A)
+     5.4693934     0.0000000     0.0000000        1.148790150  -0.000000000  -0.000000000
+     0.0000000     5.4693934    -0.0000000       -0.000000000   1.148790150   0.000000000
+     0.0000000    -0.0000000     5.4693934       -0.000000000   0.000000000   1.148790150
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.469393          alpha =   90.000000
+                    b =      5.469393          beta  =   90.000000
+                    c =      5.469393          gamma =   90.000000
+ 
+                Current cell volume =           163.612882 A**3
+ 
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36311283E+003  0.00000000E+000                        17.37  <-- SCF
+      1  -1.36326554E+003  4.62795268E+000   1.90884917E-002      17.50  <-- SCF
+      2  -1.36326661E+003  4.62774625E+000   1.34437820E-004      17.77  <-- SCF
+      3  -1.36324018E+003  4.65185039E+000  -3.30422824E-003      17.99  <-- SCF
+      4  -1.36323803E+003  4.66500872E+000  -2.69161578E-004      18.22  <-- SCF
+      5  -1.36323813E+003  4.66680663E+000   1.33542573E-005      18.47  <-- SCF
+      6  -1.36323815E+003  4.66809170E+000   2.60192786E-006      18.69  <-- SCF
+      7  -1.36323815E+003  4.66816703E+000   4.10755652E-008      18.92  <-- SCF
+      8  -1.36323815E+003  4.66823094E+000   7.59506849E-009      19.12  <-- SCF
+      9  -1.36323815E+003  4.66823522E+000   9.19855616E-011      19.30  <-- SCF
+     10  -1.36323815E+003  4.66823439E+000   2.25492719E-011      19.47  <-- SCF
+     11  -1.36323815E+003  4.66823444E+000   5.36542162E-012      19.65  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.238153587     eV
+Final free energy (E-TS)    =  -1363.238153587     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.238153587     eV
+ 
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -0.296550      0.000000      0.000000  *
+ *  y      0.000000     -0.296550      0.000000  *
+ *  z      0.000000      0.000000     -0.296550  *
+ *                                               *
+ *  Pressure:    0.2966                          *
+ *                                               *
+ *************************************************
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.320456 |    -1363.109854 | <-- min LBFGS
+ | trial step |    1.000000 |    0.253127 |    -1363.156472 | <-- min LBFGS
+ |  line step |    4.759574 |    0.018964 |    -1363.238141 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+ LBFGS: finished iteration     1 with enthalpy= -1.36323814E+003 eV
+  
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ |  dE/ion   |   1.603591E-002 |   2.000000E-005 |         eV | No  | <-- LBFGS
+ |   Smax    |   2.965505E-001 |   1.000000E-001 |        GPa | No  | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+  
+
+================================================================================
+ Starting LBFGS iteration          2 ...
+================================================================================
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.018964 |    -1363.238141 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration         2 with trial guess (lambda=  1.000000)
+--------------------------------------------------------------------------------
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)              Reciprocal Lattice(1/A)
+     5.4749536     0.0000000     0.0000000        1.147623490  -0.000000000  -0.000000000
+     0.0000000     5.4749536    -0.0000000       -0.000000000   1.147623490   0.000000000
+     0.0000000    -0.0000000     5.4749536       -0.000000000   0.000000000   1.147623490
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.474954          alpha =   90.000000
+                    b =      5.474954          beta  =   90.000000
+                    c =      5.474954          gamma =   90.000000
+ 
+                Current cell volume =           164.112370 A**3
+ 
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36323784E+003  0.00000000E+000                        22.87  <-- SCF
+      1  -1.36323882E+003  4.64196095E+000   1.21622452E-004      23.00  <-- SCF
+      2  -1.36323882E+003  4.64195965E+000   8.22711951E-007      23.26  <-- SCF
+      3  -1.36323866E+003  4.64389061E+000  -2.08140999E-005      23.47  <-- SCF
+      4  -1.36323864E+003  4.64494525E+000  -1.70615912E-006      23.70  <-- SCF
+      5  -1.36323864E+003  4.64508950E+000   8.51569025E-008      23.94  <-- SCF
+      6  -1.36323864E+003  4.64519280E+000   1.66869446E-008      24.16  <-- SCF
+      7  -1.36323864E+003  4.64519906E+000   2.66893473E-010      24.34  <-- SCF
+      8  -1.36323864E+003  4.64520368E+000   6.32249682E-011      24.52  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.238642637     eV
+Final free energy (E-TS)    =  -1363.238642637     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.238642637     eV
+ 
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -0.024309     -0.000000     -0.000000  *
+ *  y     -0.000000     -0.024309     -0.000000  *
+ *  z     -0.000000     -0.000000     -0.024309  *
+ *                                               *
+ *  Pressure:    0.0243                          *
+ *                                               *
+ *************************************************
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.018964 |    -1363.238141 | <-- min LBFGS
+ | trial step |    1.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+ LBFGS: finished iteration     2 with enthalpy= -1.36323864E+003 eV
+  
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ |  dE/ion   |   6.238857E-005 |   2.000000E-005 |         eV | No  | <-- LBFGS
+ |   Smax    |   2.430886E-002 |   1.000000E-001 |        GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+  
+
+================================================================================
+ Starting LBFGS iteration          3 ...
+================================================================================
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration         3 with trial guess (lambda=  1.000000)
+--------------------------------------------------------------------------------
+ 
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Model and support data                              107.8 MB         0.0 MB |
+| Electronic energy minimisation requirements          18.9 MB         0.0 MB |
+| Geometry minimisation requirements                   20.9 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          147.6 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+ 
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)              Reciprocal Lattice(1/A)
+     5.4754511     0.0000000     0.0000000        1.147519202  -0.000000000  -0.000000000
+     0.0000000     5.4754511    -0.0000000       -0.000000000   1.147519202   0.000000000
+     0.0000000    -0.0000000     5.4754511       -0.000000000   0.000000000   1.147519202
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.475451          alpha =   90.000000
+                    b =      5.475451          beta  =   90.000000
+                    c =      5.475451          gamma =   90.000000
+ 
+                Current cell volume =           164.157119 A**3
+ 
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -1.36323864E+003  0.00000000E+000                        27.72  <-- SCF
+      1  -1.36323865E+003  4.64285521E+000   1.46970545E-006      27.86  <-- SCF
+      2  -1.36323865E+003  4.64285520E+000   7.45718682E-009      28.12  <-- SCF
+      3  -1.36323865E+003  4.64302739E+000  -1.65330754E-007      28.34  <-- SCF
+      4  -1.36323865E+003  4.64312213E+000  -1.37143802E-008      28.56  <-- SCF
+      5  -1.36323865E+003  4.64313484E+000   6.68260845E-010      28.73  <-- SCF
+      6  -1.36323865E+003  4.64314455E+000   1.38969254E-010      28.91  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.238649135     eV
+Final free energy (E-TS)    =  -1363.238649135     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.238649135     eV
+ 
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -0.000125      0.000000      0.000000  *
+ *  y      0.000000     -0.000125      0.000000  *
+ *  z      0.000000      0.000000     -0.000125  *
+ *                                               *
+ *  Pressure:    0.0001                          *
+ *                                               *
+ *************************************************
+  
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |    Step    |   lambda    |   F.delta'  |    enthalpy     | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ |  previous  |    0.000000 |    0.001558 |    -1363.238640 | <-- min LBFGS
+ | trial step |    1.000000 |  8.002E-006 |    -1363.238636 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+  
+ LBFGS: finished iteration     3 with enthalpy= -1.36323864E+003 eV
+  
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter |      value      |    tolerance    |    units   | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ |  dE/ion   |   4.633441E-007 |   2.000000E-005 |         eV | Yes | <-- LBFGS
+ |   Smax    |   1.248549E-004 |   1.000000E-001 |        GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+  
+ LBFGS: Geometry optimization completed successfully.
+
+================================================================================
+ LBFGS: Final Configuration:
+================================================================================
+ 
+                           -------------------------------
+                                      Unit Cell
+                           -------------------------------
+        Real Lattice(A)              Reciprocal Lattice(1/A)
+     5.4754511     0.0000000     0.0000000        1.147519202  -0.000000000  -0.000000000
+     0.0000000     5.4754511    -0.0000000       -0.000000000   1.147519202   0.000000000
+     0.0000000    -0.0000000     5.4754511       -0.000000000   0.000000000   1.147519202
+ 
+                       Lattice parameters(A)       Cell Angles
+                    a =      5.475451          alpha =   90.000000
+                    b =      5.475451          beta  =   90.000000
+                    c =      5.475451          gamma =   90.000000
+ 
+                Current cell volume =           164.157119 A**3
+ 
+ LBFGS: Final Enthalpy     = -1.36323864E+003 eV
+ LBFGS: Final bulk modulus =      89.15153 GPa
+ 
+ ******************************** Symmetrised Forces ********************************
+ *                                                                                  *
+ *                           Cartesian components (eV/A)                            *
+ * -------------------------------------------------------------------------------- *
+ *                         x                    y                    z              *
+ *                                                                                  *
+ * Si              1      0.00000              0.00000              0.00000         *
+ * Si              2      0.00000              0.00000              0.00000         *
+ * Si              3      0.00000              0.00000              0.00000         *
+ * Si              4      0.00000              0.00000              0.00000         *
+ * Si              5      0.00000              0.00000              0.00000         *
+ * Si              6      0.00000              0.00000              0.00000         *
+ * Si              7      0.00000              0.00000              0.00000         *
+ * Si              8      0.00000              0.00000              0.00000         *
+ *                                                                                  *
+ ************************************************************************************
+ 
+ *********** Symmetrised Stress Tensor ***********
+ *                                               *
+ *          Cartesian components (GPa)           *
+ * --------------------------------------------- *
+ *             x             y             z     *
+ *                                               *
+ *  x     -0.000125      0.000000      0.000000  *
+ *  y      0.000000     -0.000125      0.000000  *
+ *  z      0.000000      0.000000     -0.000125  *
+ *                                               *
+ *  Pressure:    0.0001                          *
+ *                                               *
+ *************************************************
+ 
+ Pseudo atomic calculation performed for Si 3s2 3p2
+ 
+ Converged in 23 iterations to a total energy of -165.0674 eV
+ 
+Charge spilling parameter for spin component 1 = 0.85%
+ 
+            Orbital Populations       
+     Ion    Atom   Orbital             Charge
+  -------------------------------------------
+     Si     1      S                    1.363
+     Si     1      Px                   0.879
+     Si     1      Py                   0.879
+     Si     1      Pz                   0.879
+     Si     2      S                    1.363
+     Si     2      Px                   0.879
+     Si     2      Py                   0.879
+     Si     2      Pz                   0.879
+     Si     3      S                    1.363
+     Si     3      Px                   0.879
+     Si     3      Py                   0.879
+     Si     3      Pz                   0.879
+     Si     4      S                    1.363
+     Si     4      Px                   0.879
+     Si     4      Py                   0.879
+     Si     4      Pz                   0.879
+     Si     5      S                    1.362
+     Si     5      Px                   0.879
+     Si     5      Py                   0.879
+     Si     5      Pz                   0.879
+     Si     6      S                    1.363
+     Si     6      Px                   0.879
+     Si     6      Py                   0.879
+     Si     6      Pz                   0.879
+     Si     7      S                    1.363
+     Si     7      Px                   0.879
+     Si     7      Py                   0.879
+     Si     7      Pz                   0.879
+     Si     8      S                    1.362
+     Si     8      Px                   0.879
+     Si     8      Py                   0.879
+     Si     8      Pz                   0.879
+  -------------------------------------------
+                           Total:      32.000
+  -------------------------------------------
+ 
+     Atomic Populations (Mulliken)
+     -----------------------------
+Species          Ion     s      p      d      f     Total  Charge (e)
+=====================================================================
+  Si              1     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              2     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              3     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              4     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              5     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              6     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              7     1.36   2.64   0.00   0.00   4.00     0.00
+  Si              8     1.36   2.64   0.00   0.00   4.00     0.00
+=====================================================================
+ 
+                 Bond                   Population      Length (A)
+======================================================================
+              Si 7 -- Si 8                   0.74        2.37094
+              Si 6 -- Si 8                   0.74        2.37094
+              Si 5 -- Si 7                   0.74        2.37094
+              Si 5 -- Si 6                   0.74        2.37094
+              Si 4 -- Si 8                   0.74        2.37094
+              Si 4 -- Si 5                   0.74        2.37094
+              Si 3 -- Si 7                   0.74        2.37094
+              Si 3 -- Si 6                   0.74        2.37094
+              Si 3 -- Si 4                   0.74        2.37094
+              Si 2 -- Si 8                   0.74        2.37094
+              Si 2 -- Si 5                   0.74        2.37094
+              Si 2 -- Si 3                   0.74        2.37094
+              Si 1 -- Si 7                   0.74        2.37094
+              Si 1 -- Si 6                   0.74        2.37094
+              Si 1 -- Si 4                   0.74        2.37094
+              Si 1 -- Si 2                   0.74        2.37094
+======================================================================
+ 
+
+Writing analysis data to Si.castep_bin
+
+Writing model to Si.check
+ 
+ A BibTeX formatted list of references used in this run has been written to 
+ Si.bib
+ 
+Initialisation time =      3.71 s
+Calculation time    =     28.61 s
+Finalisation time   =      0.61 s
+Total time          =     32.92 s
+Peak Memory Use     = 416432 kB
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.den_fmt	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,46668 @@
+ BEGIN header
+  
+           Real Lattice(A)               Lattice parameters(A)    Cell Angles
+     5.4754511     0.0000000     0.0000000     a =    5.475451  alpha =   90.000000
+     0.0000000     5.4754511    -0.0000000     b =    5.475451  beta  =   90.000000
+     0.0000000    -0.0000000     5.4754511     c =    5.475451  gamma =   90.000000
+  
+   1                            ! nspins
+  36    36    36                ! fine FFT grid along <a,b,c>
+ END header: data is "<a b c> charge" in units of electrons/grid_point * number 
+ of grid_points
+  
+     1     1     1          220.238914
+     2     1     1          152.967159
+     3     1     1           48.785103
+     4     1     1           23.970215
+     5     1     1           48.333596
+     6     1     1           61.430956
+     7     1     1           57.371882
+     8     1     1           46.908062
+     9     1     1           35.904445
+    10     1     1           26.543912
+    11     1     1           19.362941
+    12     1     1           14.008228
+    13     1     1           10.188971
+    14     1     1            7.473550
+    15     1     1            5.648426
+    16     1     1            4.414626
+    17     1     1            3.665323
+    18     1     1            3.237108
+    19     1     1            3.147344
+    20     1     1            3.237108
+    21     1     1            3.665323
+    22     1     1            4.414626
+    23     1     1            5.648426
+    24     1     1            7.473550
+    25     1     1           10.188971
+    26     1     1           14.008228
+    27     1     1           19.362941
+    28     1     1           26.543912
+    29     1     1           35.904445
+    30     1     1           46.908062
+    31     1     1           57.371882
+    32     1     1           61.430956
+    33     1     1           48.333596
+    34     1     1           23.970215
+    35     1     1           48.785103
+    36     1     1          152.967159
+     1     2     1          152.967159
+     2     2     1          104.809941
+     3     2     1           35.120633
+     4     2     1           27.319186
+     5     2     1           51.804181
+     6     2     1           62.357129
+     7     2     1           57.359611
+     8     2     1           46.802978
+     9     2     1           35.862105
+    10     2     1           26.625557
+    11     2     1           19.485963
+    12     2     1           14.178751
+    13     2     1           10.343865
+    14     2     1            7.645945
+    15     2     1            5.794906
+    16     2     1            4.563292
+    17     2     1            3.799243
+    18     2     1            3.369862
+    19     2     1            3.237108
+    20     2     1            3.369862
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+    22     2     1            4.563292
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+    35     2     1           35.120633
+    36     2     1          104.809941
+     1     3     1           48.785103
+     2     3     1           35.120633
+     3     3     1           23.753120
+     4     3     1           39.842780
+     5     3     1           59.715872
+     6     3     1           63.921771
+     7     3     1           57.010179
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+    13     3     1           10.842104
+    14     3     1            8.144971
+    15     3     1            6.270142
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+    17     3     1            4.229127
+    18     3     1            3.799243
+    19     3     1            3.665323
+    20     3     1            3.799243
+    21     3     1            4.229127
+    22     3     1            5.021840
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+    24     3     1            8.144971
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+    36     3     1           35.120633
+     1     4     1           23.970215
+     2     4     1           27.319186
+     3     4     1           39.842780
+     4     4     1           56.904211
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+    20     4     1            4.563292
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+    20     5     1            5.794906
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Sifail.den_fmt	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,1 @@
+This should fail
\ No newline at end of file
Binary file test-data/muonated-default-folder.zip has changed
Binary file test-data/muonated.zip has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tree-default-folder.txt	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,93 @@
+muon-airss-out
+muon-airss-out/uep
+muon-airss-out/uep/.collection
+muon-airss-out/uep/Si_1
+muon-airss-out/uep/Si_1/Si_1.uep
+muon-airss-out/uep/Si_1/Si_1.uep.pkl
+muon-airss-out/uep/Si_1/Si_1.xyz
+muon-airss-out/uep/Si_1/Si_1.yaml
+muon-airss-out/uep/Si_10
+muon-airss-out/uep/Si_10/Si_10.uep
+muon-airss-out/uep/Si_10/Si_10.uep.pkl
+muon-airss-out/uep/Si_10/Si_10.xyz
+muon-airss-out/uep/Si_10/Si_10.yaml
+muon-airss-out/uep/Si_11
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+muon-airss-out/uep/Si_11/Si_11.uep.pkl
+muon-airss-out/uep/Si_11/Si_11.xyz
+muon-airss-out/uep/Si_11/Si_11.yaml
+muon-airss-out/uep/Si_12
+muon-airss-out/uep/Si_12/Si_12.uep
+muon-airss-out/uep/Si_12/Si_12.uep.pkl
+muon-airss-out/uep/Si_12/Si_12.xyz
+muon-airss-out/uep/Si_12/Si_12.yaml
+muon-airss-out/uep/Si_13
+muon-airss-out/uep/Si_13/Si_13.uep
+muon-airss-out/uep/Si_13/Si_13.uep.pkl
+muon-airss-out/uep/Si_13/Si_13.xyz
+muon-airss-out/uep/Si_13/Si_13.yaml
+muon-airss-out/uep/Si_14
+muon-airss-out/uep/Si_14/Si_14.uep
+muon-airss-out/uep/Si_14/Si_14.uep.pkl
+muon-airss-out/uep/Si_14/Si_14.xyz
+muon-airss-out/uep/Si_14/Si_14.yaml
+muon-airss-out/uep/Si_15
+muon-airss-out/uep/Si_15/Si_15.uep
+muon-airss-out/uep/Si_15/Si_15.uep.pkl
+muon-airss-out/uep/Si_15/Si_15.xyz
+muon-airss-out/uep/Si_15/Si_15.yaml
+muon-airss-out/uep/Si_16
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+muon-airss-out/uep/Si_16/Si_16.uep.pkl
+muon-airss-out/uep/Si_16/Si_16.xyz
+muon-airss-out/uep/Si_16/Si_16.yaml
+muon-airss-out/uep/Si_17
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+muon-airss-out/uep/Si_17/Si_17.uep.pkl
+muon-airss-out/uep/Si_17/Si_17.xyz
+muon-airss-out/uep/Si_17/Si_17.yaml
+muon-airss-out/uep/Si_18
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+muon-airss-out/uep/Si_18/Si_18.uep.pkl
+muon-airss-out/uep/Si_18/Si_18.xyz
+muon-airss-out/uep/Si_18/Si_18.yaml
+muon-airss-out/uep/Si_2
+muon-airss-out/uep/Si_2/Si_2.uep
+muon-airss-out/uep/Si_2/Si_2.uep.pkl
+muon-airss-out/uep/Si_2/Si_2.xyz
+muon-airss-out/uep/Si_2/Si_2.yaml
+muon-airss-out/uep/Si_3
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+muon-airss-out/uep/Si_3/Si_3.uep.pkl
+muon-airss-out/uep/Si_3/Si_3.xyz
+muon-airss-out/uep/Si_3/Si_3.yaml
+muon-airss-out/uep/Si_4
+muon-airss-out/uep/Si_4/Si_4.uep
+muon-airss-out/uep/Si_4/Si_4.uep.pkl
+muon-airss-out/uep/Si_4/Si_4.xyz
+muon-airss-out/uep/Si_4/Si_4.yaml
+muon-airss-out/uep/Si_5
+muon-airss-out/uep/Si_5/Si_5.uep
+muon-airss-out/uep/Si_5/Si_5.uep.pkl
+muon-airss-out/uep/Si_5/Si_5.xyz
+muon-airss-out/uep/Si_5/Si_5.yaml
+muon-airss-out/uep/Si_6
+muon-airss-out/uep/Si_6/Si_6.uep
+muon-airss-out/uep/Si_6/Si_6.uep.pkl
+muon-airss-out/uep/Si_6/Si_6.xyz
+muon-airss-out/uep/Si_6/Si_6.yaml
+muon-airss-out/uep/Si_7
+muon-airss-out/uep/Si_7/Si_7.uep
+muon-airss-out/uep/Si_7/Si_7.uep.pkl
+muon-airss-out/uep/Si_7/Si_7.xyz
+muon-airss-out/uep/Si_7/Si_7.yaml
+muon-airss-out/uep/Si_8
+muon-airss-out/uep/Si_8/Si_8.uep
+muon-airss-out/uep/Si_8/Si_8.uep.pkl
+muon-airss-out/uep/Si_8/Si_8.xyz
+muon-airss-out/uep/Si_8/Si_8.yaml
+muon-airss-out/uep/Si_9
+muon-airss-out/uep/Si_9/Si_9.uep
+muon-airss-out/uep/Si_9/Si_9.uep.pkl
+muon-airss-out/uep/Si_9/Si_9.xyz
+muon-airss-out/uep/Si_9/Si_9.yaml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tree.txt	Thu Aug 25 16:20:08 2022 +0000
@@ -0,0 +1,73 @@
+Si-out
+Si-out/uep
+Si-out/uep/Si_1
+Si-out/uep/Si_1/Si_1.yaml
+Si-out/uep/Si_1/Si_1.uep
+Si-out/uep/Si_1/Si_1.uep.pkl
+Si-out/uep/Si_1/Si_1.xyz
+Si-out/uep/Si_2
+Si-out/uep/Si_2/Si_2.yaml
+Si-out/uep/Si_2/Si_2.uep
+Si-out/uep/Si_2/Si_2.uep.pkl
+Si-out/uep/Si_2/Si_2.xyz
+Si-out/uep/Si_3
+Si-out/uep/Si_3/Si_3.yaml
+Si-out/uep/Si_3/Si_3.uep
+Si-out/uep/Si_3/Si_3.uep.pkl
+Si-out/uep/Si_3/Si_3.xyz
+Si-out/uep/Si_4
+Si-out/uep/Si_4/Si_4.yaml
+Si-out/uep/Si_4/Si_4.uep
+Si-out/uep/Si_4/Si_4.uep.pkl
+Si-out/uep/Si_4/Si_4.xyz
+Si-out/uep/Si_5
+Si-out/uep/Si_5/Si_5.yaml
+Si-out/uep/Si_5/Si_5.uep
+Si-out/uep/Si_5/Si_5.uep.pkl
+Si-out/uep/Si_5/Si_5.xyz
+Si-out/uep/Si_6
+Si-out/uep/Si_6/Si_6.yaml
+Si-out/uep/Si_6/Si_6.uep
+Si-out/uep/Si_6/Si_6.uep.pkl
+Si-out/uep/Si_6/Si_6.xyz
+Si-out/uep/Si_7
+Si-out/uep/Si_7/Si_7.yaml
+Si-out/uep/Si_7/Si_7.uep
+Si-out/uep/Si_7/Si_7.uep.pkl
+Si-out/uep/Si_7/Si_7.xyz
+Si-out/uep/Si_8
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+Si-out/uep/Si_9
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+Si-out/uep/Si_9/Si_9.xyz
+Si-out/uep/Si_10
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+Si-out/uep/Si_10/Si_10.uep
+Si-out/uep/Si_10/Si_10.uep.pkl
+Si-out/uep/Si_10/Si_10.xyz
+Si-out/uep/Si_11
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+Si-out/uep/Si_11/Si_11.uep
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+Si-out/uep/Si_12
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+Si-out/uep/Si_13
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+Si-out/uep/Si_13/Si_13.xyz
+Si-out/uep/Si_14
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+Si-out/uep/Si_14/Si_14.uep
+Si-out/uep/Si_14/Si_14.uep.pkl
+Si-out/uep/Si_14/Si_14.xyz
+Si-out/uep/.collection