# HG changeset patch
# User muon-spectroscopy-computational-project
# Date 1675438789 0
# Node ID 16ef6bc73b171e63f2840d547094a7649f444699

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507

diff -r 000000000000 -r 16ef6bc73b17 muon_macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/muon_macros.xml	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,20 @@
+<macros>
+    <xml name="dftb_set">
+        <param type="select" name="dftb_set" value="3ob-3-1" display="radio" label="DFTB parameter set" help="The parameter set to use for DFTB+. Currently supported are: 3ob-3-1 and pbc-0-3. See help section at the bottom of the page for details.">
+            <option value="3ob-3-1">3ob-3-1</option>
+            <option value="pbc-0-3">pbc-0-3</option>
+        </param>
+    </xml>
+    <xml name="dftb+">
+        <expand macro="dftb_set"/>
+        <param type="boolean" name="dftb_pbc" label="Use periodic boundary conditions" help="Whether to turn on periodic boundary conditions in DFTB+." checked="true"/>
+    </xml>
+    <xml name="dftb_optionals">
+        <param type="text" argument="dftb_optionals" value="[]" optional="true" label="DFTB optional files" help="Additional optional json files to activate for DFTBArgs (for example, dftd3.json will use DFTD3 dispersion forces for 3ob-3-1 if DFTB+ has been compiled to support them)."/>
+    </xml>
+    <xml name="k_points_grid">
+        <param type="text" argument="k_points_grid" value="[1,1,1]" label="K-points grid" help="List of three integer k-points. Default is [1,1,1].">
+            <validator type="regex" message="Input should only contain whitespace, '[', ']', ',' and digits.">^[\s\d,\[\]]+$</validator>
+        </param>
+    </xml>
+</macros>
\ No newline at end of file
diff -r 000000000000 -r 16ef6bc73b17 pm_nq.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/pm_nq.xml	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,332 @@
+<tool id="pm_nq" name="PyMuonSuite Quantum Averaging" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05">
+    <description>generate and average displaced structures</description>
+    <macros>
+        <!-- version of underlying tool (PEP 440) -->
+        <token name="@TOOL_VERSION@">0.2.3</token>
+        <!-- version of this tool wrapper (integer) -->
+        <token name="@WRAPPER_VERSION@">0</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{Sturniolo_pymuon-suite_2022,
+                author = {Sturniolo, Simone and Liborio, Leandro and Chadwick, Eli and Murgatroyd, Laura and Laverack, Adam and Mudaraddi, Anish and {Muon Spectroscopy Computational Project}},
+                license = {GPL-3.0},
+                month = {8},
+                title = {{pymuon-suite}},
+                url = {https://github.com/muon-spectroscopy-computational-project/pymuon-suite},
+                version = {v0.2.3},
+                doi = {10.5281/zenodo.7025644},
+                year = {2022}
+            }
+        </token>
+        <import>muon_macros.xml</import>
+    </macros>
+    <creator>
+        <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin"/>
+        <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="1.0.0">euphonic</requirement>
+        <requirement type="package" version="3.0">zip</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        structure_name=\$(sed 's/ //g' <<< '$structure.name') &&
+        #if $task.task == 'write':
+            out_folder=\$(sed 's/.$structure.extension/_displaced/g' <<< '$structure.name') &&
+            ln -s '$structure' \$structure_name &&
+            #if $task.phonon.phonon.phonon_source_type == "castep":
+                phonon_source_file_name=\$(sed 's/ //g' <<< '$task.phonon.phonon.phonon_source_castep.name') &&
+                ln -s '$task.phonon.phonon.phonon_source_castep' \$phonon_source_file_name &&
+                castep_file_name=\$(sed 's/ //g' <<< '$task.phonon.phonon.castep_file.name') &&
+                ln -s '$task.phonon.phonon.castep_file' \$castep_file_name &&
+            #else if $task.phonon.phonon.phonon_source_type == "dftb+":
+                phonon_source_file_name=\$(sed 's/ //g' <<< '$task.phonon.phonon.phonon_source_dftb.name') &&
+                ln -s '$task.phonon.phonon.phonon_source_dftb' \$phonon_source_file_name &&
+                gen_file_name=\$(sed 's/ //g' <<< '$task.phonon.phonon.gen_file.name') &&
+                ln -s '$task.phonon.phonon.gen_file' \$gen_file_name &&
+            #end if
+            #if $task.calculator.script_file:
+                script_file_name=\$(sed 's/ //g' <<< '$task.calculator.script_file.name') &&
+                ln -s '$task.calculator.script_file' \$script_file_name &&
+            #end if
+            #if $task.calculator.calculator.calculator == 'castep' and $task.calculator.calculator.castep_param:
+                castep_param_name=\$(sed 's/ //g' <<< '$task.calculator.calculator.castep_param.name') &&
+                ln -s '$task.calculator.calculator.castep_param' \$castep_param_name &&
+            #end if
+            ln -s '$params_yaml' params.yaml &&
+            pm-nq -t w \$structure_name params.yaml &&
+            find * > tree.txt &&
+            zip -r out_zip.zip *
+        #else if $task.task == 'read':
+            unzip '$task.zipped_input' &&
+            pm-nq -t r \$structure_name params.yaml &&
+            cat averages.dat
+        #end if
+    ]]></command>
+    <configfiles>
+        <configfile name="params_yaml">#if $task.task == 'write':
+method: $task.sampling.method.method
+mu_symbol: $task.mu_symbol
+mu_index: $task.mu_index
+grid_n: $task.sampling.grid_n
+sigma_n: $task.sampling.sigma_n
+#set $k_points_grid_formatted = $task.calculator.k_points_grid.replace('__ob__', '[').replace('__cb__', ']')
+k_points_grid: $k_points_grid_formatted
+avgprop: $task.sampling.avgprop
+calculator: $task.calculator.calculator.calculator
+write_allconf: $task.write_allconf
+displace_T: $task.sampling.displace_T
+#if $task.sampling.average_T:
+average_T: $task.sampling.average_T
+#end if
+#if $task.sampling.method.method == 'montecarlo' and $task.sampling.method.random_seed:
+random_seed: $task.sampling.random_seed
+#end if
+#if $task.calculator.calculator.calculator == 'dftb+':
+dftb_set: $task.calculator.calculator.dftb_set
+dftb_pbc: $task.calculator.calculator.dftb_pbc
+#end if
+phonon_source_type: $task.phonon.phonon.phonon_source_type
+#if $task.phonon.phonon.phonon_source_type == 'castep':
+#set $phonon_source_file_name = $task.phonon.phonon.phonon_source_castep.name.replace(' ', '')
+#else if $task.phonon.phonon.phonon_source_type == 'dftb+':
+#set $phonon_source_file_name = $task.phonon.phonon.phonon_source_dftb.name.replace(' ', '')
+#end if
+phonon_source_file: $phonon_source_file_name
+#if $task.calculator.script_file:
+#set $script_file_name = $task.calculator.script_file.name.replace(' ', '')
+script_file: $script_file_name
+#end if
+#if $task.calculator.calculator.calculator == 'castep' and $task.calculator.calculator.castep_param:
+#set $castep_param_name = $task.calculator.calculator.castep_param.name.replace(' ', '')
+castep_param: $castep_param_name
+#end if
+#end if</configfile>
+    </configfiles>
+    <inputs>
+        <param argument="structure" type="data" format="cell, cif, xyz, extxyz" label="Structure File" help="The muonated structure to make displacements to. The original file will be preserved. Accepted file types: CELL, CIF, XYZ (standard or extended)."/>
+        <conditional name="task">
+            <param argument="task" type="select" display="radio" label="Task" help="Task to perform with pm-nq. Either generate (write) displaced structures, or average (read) those structures.">
+                <option value="write">Generate</option>
+                <option value="read">Average</option>
+            </param>
+            <when value="write">
+                <param argument="mu_symbol" type="text" value="H:mu" label="Muon Symbol" help="Custom label that will be used to identify muon in the structure file."/>
+                <param argument="mu_index" type="integer" value="-1" label="Muon Index" help="If the Muon Symbol is not present in the cell, then the atom in the cell with this index will be treated as the muon instead. Not used if the Muon Symbol is present. Defaults to the last atom in the structure."/>
+                <section name="phonon" expanded="true" title="Phonon Source">
+                    <conditional name="phonon">
+                        <param argument="phonon_source_type" type="select" display="radio" label="Phonon Type" help="The format of the phonon file.">
+                            <option value="castep">CASTEP</option>
+                            <option value="dftb+">DFTB+</option>
+                        </param>
+                        <when value="castep">
+                            <param name="phonon_source_castep" type="data" format="txt" label="Phonon File" help="Source file for phonon modes of the muonated structure."/>
+                            <param name="castep_file" type="data" format="castep" label="CASTEP Log (.castep)" help="The CASTEP log produced when generating the Phonon File."/>
+                        </when>
+                        <when value="dftb+">
+                            <param name="phonon_source_dftb" type="data" format="binary" label="Phonon File" help="Source file for phonon modes of the muonated structure."/>
+                            <param name="gen_file" type="data" format="txt" label="Gen File" help="GEN formatted geometry file for DFTB+."/>
+                        </when>
+                    </conditional>
+                </section>
+                <section name="calculator" expanded="true" title="Calculator Settings">
+                    <conditional name="calculator">
+                        <param argument="calculator" type="select" display="radio" label="Calculator Type" help="Which software to use to calculate the property.">
+                            <option value="castep">CASTEP</option>
+                            <option value="dftb+">DFTB+</option>
+                        </param>
+                        <when value="castep">
+                            <param argument="castep_param" type="data" format="txt" optional="true" label="Castep Parameters File" help="For convenience, this file is copied to all output directories (optional)."/>
+                        </when>
+                        <when value="dftb+">
+                            <expand macro="dftb+"/>
+                        </when>
+                    </conditional>
+                    <expand macro="k_points_grid"/>
+                    <param argument="script_file" type="data" format="txt" optional="true" label="Script File" help="For convenience when running CASTEP or DFTB+, this script file is copied to all output directories. Occurences of {seedname} will be replaced according to the directory name for each job. (optional) "/>
+                </section>
+                <section name="sampling" expanded="true" title="Sampling Settings">
+                    <param argument="avgprop" type="select" display="radio" label="Averaged Property" help="Property to be calculated.">
+                        <option value="hyperfine">Hyperfine</option>
+                        <option value="charge">Charge</option>
+                    </param>
+                    <param argument="displace_T" type="float" value="0" min="0" label="Displacement Temperature" help="Temperature used to generate displacements."/>
+                    <param argument="average_T" type="float" optional="true" min="0" label="Averaging Temperature" help="Temperature used when averaging property (optional). If unset, will use the same value as Displacement Temperature."/>
+                    
+                    <conditional name="method">
+                        <param argument="method" type="select" display="radio" label="Method" help="Method used to calculate thermal average. Either displaces independently along the three most significant phonon modes (sampling a 3D grid of values) or uses Monte Carlo to randomly sample a fixed number of points from multiple modes at the same time.">
+                            <option value="independent">Independent</option>
+                            <option value="montecarlo">Monte Carlo</option>
+                        </param>
+                        <when value="independent"/>
+                        <when value="montecarlo">
+                            <param argument="random_seed" type="integer" optional="true" label="Random Seed" help="Seed to use for sampling Monte Carlo distribution."/>
+                        </when>
+                    </conditional>
+
+                    <param argument="grid_n" type="integer" value="20" min="1" label="Grid Points" help="Number of points to sample along each phonon mode or thermal line."/>
+                    <param argument="sigma_n" type="float" value="3" min="0" label="Sigma Number" help="Number of sigmas to sample in the harmonic approximation."/>
+                </section>
+                <param argument="write_allconf" type="boolean" label="Write All Configurations" help="Whether to write a 'collective' file containing all the displaced positions."/>
+            </when>
+            <when value="read">
+                <param name="zipped_input" type="data" format="zip" label="Zipped Input" help="A zipped directory structure containing the output of the generate mode, and the results of running CASTEP or DFTB+ to generate the desired property."/>
+            </when>
+        </conditional>
+        <param type="hidden" name="testing" label="Test mode" value="false"/>
+    </inputs>
+    <outputs>
+        <data label="Displaced Structures" name="displaced_structures" format="zip" from_work_dir="out_zip.zip">
+            <filter>(task['task'] == 'write')</filter>
+        </data>
+        <data label="File tree (testing only)" name="file_tree" format="txt" from_work_dir="tree.txt" hidden="true">
+            <filter>(task['task'] == 'write' and testing == 'true')</filter>
+        </data>
+        <data label="Averaged Property" name="averaged_property" format="txt" from_work_dir="averages.dat">
+            <filter>(task['task'] == 'read')</filter>
+        </data>
+    </outputs>
+    <tests>
+        <!-- Test CASTEP without default values -->
+        <test expect_num_outputs="2">
+            <param name="testing" value="true"/>
+            <param name="structure" value="Si.cell" ftype="cell"/>
+            <conditional name="task">
+                <param name="task" value="write"/>
+                <section name="phonon">
+                    <conditional name="phonon">
+                        <param name="phonon_source_castep" value="Si.phonon" ftype="txt"/>
+                        <param name="castep_file" value="Si.castep"/>
+                    </conditional>
+                </section>
+                <section name="calculator">
+                </section>
+                <section name="sampling">
+                </section>
+            </conditional>
+            <output name="file_tree" file="tree.txt" ftype="txt" sort="true"/>
+        </test>
+        <!-- Test CASTEP with optional extra files -->
+        <test expect_num_outputs="2">
+            <param name="testing" value="true"/>
+            <param name="structure" value="Si.cell" ftype="cell"/>
+            <conditional name="task">
+                <param name="task" value="write"/>
+                <section name="phonon">
+                    <conditional name="phonon">
+                        <param name="phonon_source_castep" value="Si.phonon" ftype="txt"/>
+                        <param name="castep_file" value="Si.castep"/>
+                    </conditional>
+                </section>
+                <section name="calculator">
+                    <param name="script_file" value="submit.sh" ftype="txt"/>
+                    <conditional name="calculator">
+                        <param name="castep_param" value="Si.param"/>
+                    </conditional>
+                </section>
+                <section name="sampling">
+                </section>
+            </conditional>
+            <output name="file_tree" file="tree_extra_files.txt" ftype="txt" sort="true"/>
+        </test>
+        <!-- Test DFTB+ -->
+        <test expect_num_outputs="2">
+            <param name="testing" value="true"/>
+            <param name="structure" value="ethyleneMu_opt.xyz" ftype="xyz"/>
+            <conditional name="task">
+                <param name="task" value="write"/>
+                <section name="phonon">
+                    <conditional name="phonon">
+                        <param name="phonon_source_type" value="dftb+"/>
+                        <param name="phonon_source_dftb" value="ethyleneMu_opt.phonons.pkl" ftype="auto"/>
+                        <param name="gen_file" value="geo_end.gen" ftype="txt"/>
+                    </conditional>
+                </section>
+                <section name="calculator">
+                    <conditional name="calculator">
+                        <param name="calculator" value="dftb+"/>
+                    </conditional>
+                </section>
+                <section name="sampling">
+                    <conditional name="method">
+                        <param name="method" value="montecarlo"/>
+                    </conditional>
+                </section>
+            </conditional>
+            <output name="file_tree" file="tree_dftb.txt" ftype="txt" sort="true"/>
+        </test>
+        <!-- Test Read Task -->
+        <test expect_num_outputs="1">
+            <param name="structure" value="Si.cell" ftype="cell"/>
+            <conditional name="task">
+                <param name="task" value="read"/>
+                <param name="zipped_input" value="zipped_input.zip" ftype="zip"/>
+            </conditional>
+            <output name="averaged_property" file="averages.dat" ftype="txt"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+        Given an input muonated structure (containing a muon), displaces the muon along its normal modes and performs vibrational averaging. There are three steps to using this tool:
+          1. Generate displaced structures with `-t w` (write) flag
+          2. Calculate the property for all displaced structures using CASTEP or DFTB+
+          3. Average the proprty across all displaced structures with `-t r` (read) flag
+
+        Note that currently only steps 1 and 3 are possible in Galaxy. In order to perform step 2, download the zipped output of step 1, run CASTEP/DFTB+ elsewhere, re-zip the directories including the output properties, and finally run step 3 using this zip file as the input.
+
+        Command-line usage: pm-nq [-h] [-t {r,w}] structure parameter_file
+
+        All data is licensed under the Creative Commons Attribution-ShareAlike 4.0
+        International License. The full text of the license can be found at:
+
+        https://creativecommons.org/licenses/by-sa/4.0/legalcode
+
+        For specific data sets remember to cite the following papers, by element :
+
+        | **3-ob-1**
+
+        +--------------+------------------------------------------------+-----------------------------------+------------------------------------+
+        | [JCTC2013]   | \ J. Chem. Theory Comput., 2013, 9, 338-354.   | (O, N, C, H)                      | https://doi.org/10.1021/ct300849w  |
+        +--------------+------------------------------------------------+-----------------------------------+------------------------------------+
+        | [JCTC2014]   | \ J. Chem. Theory Comput., 2014, 10, 1518-1537.| (P,S-\*)                          | https://doi.org/10.1021/ct401002w  |
+        +--------------+------------------------------------------------+-----------------------------------+------------------------------------+
+        | [JCTC2015-1] | \ J. Phys. Chem. B, 2015, 119, 1062-1082.      | (Mg,Zn-\*)                        | https://doi.org/10.1021/jp506557r  |
+        +--------------+------------------------------------------------+-----------------------------------+------------------------------------+
+        | [JCTC2015-2] | \ J. Chem. Theory Comput., 2015, 11, 332-342.  | (Na,F,K,Ca,Cl,Br,I-\*)            | https://doi.org/10.1021/ct5009137  |
+        +--------------+------------------------------------------------+-----------------------------------+------------------------------------+
+
+        |
+        | **pbc-0-3**
+
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        |   [SiC]    | \ E. Rauls, R. Gutierrez, J. Elsner, and Th. Frauenheim, Sol. State Comm. 111, 459 (1999)  | (Si-C)  | https://doi.org/10.1016/S0038-1098(99)00137-4  |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        |   [SiO]    | \ C. Koehler, Z. Hajnal, P. Deak, Th. Frauenheim, S. Suhai, Phys. Rev. B 64, 085333 (2001) |  (Si-O) | https://doi.org/10.1103/PhysRevB.64.085333     |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        | [Silicon]  | \ A. Sieck, Th. Frauenheim, and K. A. Jackson, phys. stat. sol. (b) 240, 537 (2003).       |  (Si)   | https://doi.org/10.1002/pssb.200301886         |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        | [Fluorine] | \ C. Koehler and Th. Frauenheim, Surf. Sci. 600, 453 (2006).                               | \ (F)   | https://doi.org/10.1016/j.susc.2005.10.044     |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        |   [Iron]   | \ C. Koehler, G. Seifert and Th. Frauenheim, Chem. Phys. 309, 23 (2005).                   |   (Fe)  | https://doi.org/10.1016/j.chemphys.2004.03.034 |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+        |   [SiSi]   | \ A. Sieck, PhD. Thesis, University of Paderborn, 2000.                                    | (Si-Si) | https://www.osti.gov/etdeweb/biblio/20249635   |
+        +------------+--------------------------------------------------------------------------------------------+---------+------------------------------------------------+
+
+        |
+        | The full sets and all other data can be found at the following URLs:
+
+        +----------+------------------------------------------------------------+
+        |  3-ob-1  |   https://www.dftb.org/parameters/download/3ob/3ob-3-1-cc/ |
+        +----------+------------------------------------------------------------+
+        | pbc-0-3  |  https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/  |
+        +----------+------------------------------------------------------------+
+
+        |
+        .. _Generate muonated structures: /tool_runner?tool_id=pm_muairss_write
+    ]]></help>
+    <citations>
+        <citation type="bibtex">
+            @TOOL_CITATION@
+        </citation>
+    </citations>
+</tool>
diff -r 000000000000 -r 16ef6bc73b17 test-data/Si.castep
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.castep	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,1115 @@
+ +-------------------------------------------------+
+ |                                                 |
+ |      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 19.11|          
+ | 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 - 2018                       |
+ |                                                 |
+ |     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                 |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ |              http://www.castep.org              |
+ |                                                 |
+ +-------------------------------------------------+
+ 
+ 
+ 
+ Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
+ from code version 
+ e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
+ Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
+ MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
+ FFT Lib : default
+ Fundamental constants values: CODATA 2014
+ 
+ Run started: Mon, 31 Oct 2022 16:36:36 +0000
+ +-------------------------------------------------+
+ |                                                 |
+ |      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 19.11|          
+ | 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 - 2018                       |
+ |                                                 |
+ |     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                 |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ |              http://www.castep.org              |
+ |                                                 |
+ +-------------------------------------------------+
+ 
+ 
+ 
+ Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
+ from code version 
+ e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
+ Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
+ MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
+ FFT Lib : default
+ Fundamental constants values: CODATA 2014
+ 
+ Run started: Tue, 01 Nov 2022 11:05:44 +0000
+
+ Warning in parameters_validate: current value of 
+   ELEC_ENERGY_TOL = 0.100000E-07eV
+   is too large to achieve desired level of convergence of response properties.
+   This may cause convergence failures and/or inaccuracy of results
+   of PHONON calculations - recommend you use a smaller value, e.g. 
+   ELEC_ENERGY_TOL ~ 0.100000E-08eV
+
+ Warning in parameters_validate: current value of 
+   ELEC_EIGENVALUE_TOL = 0.400000E-08eV
+   is too large to achieve desired level of convergence of response properties.
+   This may cause convergence failures and/or inaccuracy of results
+   of PHONON calculations - recommend you use a smaller value, e.g. 
+   ELEC_EIGENVALUE_TOL = 0.100000E-08eV
+ +-------------------------------------------------+
+ |                                                 |
+ |  D D D D    F F F F F  P P P P     T T T T T    |
+ |  D       D  F          P       P       T        |
+ |  D       D  F F F F    P P P P         T        |
+ |  D       D  F          P               T        |
+ |  D D D D    F          P               T        |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ | Welcome to Castep Linear Response (DFPT)        |
+ |                                                 |
+ | Copyright (c) 2006 - 2018                       |
+ |                                                 |
+ | Please cite the following publications in all   |
+ | work arising from your use of CASTEP LR.        |
+ |                                                 |
+ | K. Refson, S. J. Clark and P. R. Tulip          |
+ | Variational density functional perturbation     |
+ | theory for dielectrics and lattice dynamics     |
+ | Phys. Rev. B 73(15), 155114 (2006)              |
+ +-------------------------------------------------+
+ 
+ 
+ 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  1-11-2022   |                
+   ------------------------------------------------------------                
+   | 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 20 iterations to a total energy of -165.0690 eV
+ Calculation parallelised over 8 processes.
+ Data is distributed by G-vector(8-way)
+
+ ************************************ Title ************************************
+ 
+
+ ***************************** General Parameters ******************************
+  
+ output verbosity                               : normal  (1)
+ write checkpoint data to                       : Si.check
+ type of calculation                            : phonon calculation
+ 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          : off
+ 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                             : write castep_bin only
+  
+ 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 (110544666)
+ 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    : on
+ SEDC with                                      : TS correction scheme
+
+ ************************* Pseudopotential Parameters **************************
+  
+ pseudopotential representation                 : reciprocal space
+ <beta|phi> representation                      : reciprocal space
+ spin-orbit coupling                            : off
+
+ **************************** Basis Set Parameters *****************************
+  
+ plane wave basis set cut-off                   :   800.0000   eV
+ size of standard grid                          :     1.7500
+ size of   fine   gmax                          :    25.3584   1/A
+ finite basis set correction                    : none
+
+ **************************** 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-07   eV
+ eigen-energy convergence tolerance             : 0.4000E-08   eV
+ max force / atom convergence tol.              : ignored
+ convergence tolerance window                   :          3   cycles
+ max. number of SCF cycles                      :        200
+ 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                      :  800.0       eV
+
+ *********************** Population Analysis Parameters ************************
+  
+ Population analysis with cutoff                :  3.000       A
+ Population analysis output                     : summary and pdos components
+
+ ****************************** Phonon Parameters ******************************
+  
+ phonon calculation method                      : finite displacement
+ finite displacement amplitude                  : 0.5292E-02   A
+ fine phonon calculation method                 : none
+ LO/TO splitting term                           : not included
+ acoustic phonon sum rule                       : correct D(q) in recip-space
+ Born effective charges                         : not calculated
+ Raman intensities                              : not calculated
+ phonon k-points                                : use reduced set
+ phonon DOS                                     : not calculated
+ backups results every                          :       3600   seconds
+ band convergence tolerance                     : 0.1000E-08   eV
+
+ *******************************************************************************
+  
+ 
+                           -------------------------------
+                                      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
+                                   density =             1.368713   AMU/A**3
+                                           =             2.272802     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 = 0.993638E-35     ANG
+ 
+                      Number of symmetry operations   =         192
+                      Number of ionic constraints     =          24
+                      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 NOT 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
+ 
+                                --------------------
+                                  DFT-D parameters
+                                --------------------
+ 
+                          Dispersion-correction scheme : TS        
+                        Parameter sR :   0.940000 (default)
+                        Parameter d  :  20.000000 (default)
+ 
+        xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+        x              Atomic DFT-D parameters                             x
+        x  Species      C6            alpha        R0                      x
+        x               eV A^6        A^3          A                       x
+        x------------------------------------------------------------------x
+        x  Si          182.2457       5.4828       2.2225   (default)      x
+        xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ 
+  
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Baseline code, static data and system overhead      511.0 MB         0.0 MB |
+| BLAS internal memory storage                          0.0 MB         0.0 MB |
+| Model and support data                               35.5 MB         0.0 MB |
+| Electronic energy minimisation requirements           5.7 MB         0.0 MB |
+| Force calculation requirements                        2.3 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          552.2 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+Calculating total energy with cut-off of  800.000 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
+                               energy          per atom          (sec)   <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial  -7.09593602E+001  0.00000000E+000                         6.01  <-- SCF
+      1  -1.24858468E+003  7.83639565E+000   1.47203165E+002       6.22  <-- SCF
+      2  -1.35797879E+003  4.11673970E+000   1.36742633E+001       6.38  <-- SCF
+      3  -1.36375984E+003  4.36603999E+000   7.22630914E-001       6.51  <-- SCF
+      4  -1.36326766E+003  4.51593335E+000  -6.15215719E-002       6.74  <-- SCF
+      5  -1.36323812E+003  4.61406156E+000  -3.69314988E-003       6.97  <-- SCF
+      6  -1.36324494E+003  4.63030923E+000   8.52285266E-004       7.20  <-- SCF
+      7  -1.36324642E+003  4.64211529E+000   1.85949274E-004       7.40  <-- SCF
+      8  -1.36324644E+003  4.64267854E+000   1.87089627E-006       7.65  <-- SCF
+      9  -1.36324644E+003  4.64283116E+000   1.16744203E-007       7.83  <-- SCF
+     10  -1.36324644E+003  4.64284504E+000   2.21857767E-009       7.99  <-- SCF
+     11  -1.36324644E+003  4.64284138E+000   2.94228120E-010       8.15  <-- SCF
+------------------------------------------------------------------------ <-- SCF
+ 
+Final energy, E             =  -1363.246440454     eV
+Final free energy (E-TS)    =  -1363.246440454     eV
+(energies not corrected for finite basis set)
+ 
+NB est. 0K energy (E-0.5TS)      =  -1363.246440454     eV
+ 
+ WARNING: Your unit cell might be too small to get accurate results for van der 
+ Waals
+(SEDC) Total Energy Correction : -0.224134E+01 eV
+
+Dispersion corrected final energy*, Ecor          =  -1365.487776523     eV
+Dispersion corrected final free energy* (Ecor-TS) =  -1365.487776523     eV
+NB dispersion corrected est. 0K energy* (Ecor-0.5TS) =  -1365.487776523     eV
+
+ * not corrected for finite basis set
+
+
+Writing analysis data to Si.castep_bin
+ ??????????????????????????????????????????????????????????????????????????????? 
+     WARNING: Direct Finite Displacement phonon calculation in primitive cell    
+              (with PHONON_FINE_METHOD = "NONE") at q/=0 is not supported        
+              Calculation       A B O R T E D                                    
+ ??????????????????????????????????????????????????????????????????????????????? 
+ +-------------------------------------------------+
+ |                                                 |
+ |      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 19.11|          
+ | 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 - 2018                       |
+ |                                                 |
+ |     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                 |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ |              http://www.castep.org              |
+ |                                                 |
+ +-------------------------------------------------+
+ 
+ 
+ 
+ Compiled for linux_x86_64_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000
+ from code version 
+ e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
+ Compiler: Intel Fortran 18.0.3.222; Optimisation: fast
+ MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0)
+ FFT Lib : default
+ Fundamental constants values: CODATA 2014
+ 
+ Run started: Tue, 01 Nov 2022 17:23:53 +0000
+
+ Warning in parameters_validate: current value of 
+   ELEC_ENERGY_TOL = 0.100000E-07eV
+   is too large to achieve desired level of convergence of response properties.
+   This may cause convergence failures and/or inaccuracy of results
+   of PHONON calculations - recommend you use a smaller value, e.g. 
+   ELEC_ENERGY_TOL ~ 0.100000E-08eV
+
+ Warning in parameters_validate: current value of 
+   ELEC_EIGENVALUE_TOL = 0.400000E-08eV
+   is too large to achieve desired level of convergence of response properties.
+   This may cause convergence failures and/or inaccuracy of results
+   of PHONON calculations - recommend you use a smaller value, e.g. 
+   ELEC_EIGENVALUE_TOL = 0.100000E-08eV
+ +-------------------------------------------------+
+ |                                                 |
+ |  D D D D    F F F F F  P P P P     T T T T T    |
+ |  D       D  F          P       P       T        |
+ |  D       D  F F F F    P P P P         T        |
+ |  D       D  F          P               T        |
+ |  D D D D    F          P               T        |
+ |                                                 |
+ +-------------------------------------------------+
+ |                                                 |
+ | Welcome to Castep Linear Response (DFPT)        |
+ |                                                 |
+ | Copyright (c) 2006 - 2018                       |
+ |                                                 |
+ | Please cite the following publications in all   |
+ | work arising from your use of CASTEP LR.        |
+ |                                                 |
+ | K. Refson, S. J. Clark and P. R. Tulip          |
+ | Variational density functional perturbation     |
+ | theory for dielectrics and lattice dynamics     |
+ | Phys. Rev. B 73(15), 155114 (2006)              |
+ +-------------------------------------------------+
+ 
+Reading continuation data from model file Si.castep_bin
+ 
+ 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  1-11-2022   |                
+   ------------------------------------------------------------                
+   | 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 20 iterations to a total energy of -165.0690 eV
+Initialising basis set for model.
+Reinitialising basis set for current geometry.
+Continuing from previous run without ground state wavefunction.
+Continuing from previous run with ground state density.
+ Calculation parallelised over 8 processes.
+ Data is distributed by G-vector(8-way)
+
+ ************************************ Title ************************************
+ 
+
+ ***************************** General Parameters ******************************
+  
+ output verbosity                               : normal  (1)
+ continuing from                                : Si.castep_bin
+ write checkpoint data to                       : Si.check
+ type of calculation                            : phonon calculation
+ 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          : off
+ 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                             : write castep_bin only
+  
+ 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                   :  110544666
+ 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    : on
+ SEDC with                                      : TS correction scheme
+
+ ************************* Pseudopotential Parameters **************************
+  
+ pseudopotential representation                 : reciprocal space
+ <beta|phi> representation                      : reciprocal space
+ spin-orbit coupling                            : off
+
+ **************************** Basis Set Parameters *****************************
+  
+ plane wave basis set cut-off                   :   800.0000   eV
+ size of standard grid                          :     1.7500
+ size of   fine   gmax                          :    25.3584   1/A
+ finite basis set correction                    : none
+
+ **************************** 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-07   eV
+ eigen-energy convergence tolerance             : 0.4000E-08   eV
+ max force / atom convergence tol.              : ignored
+ convergence tolerance window                   :          3   cycles
+ max. number of SCF cycles                      :        200
+ 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                      :  800.0       eV
+
+ *********************** Population Analysis Parameters ************************
+  
+ Population analysis with cutoff                :  3.000       A
+ Population analysis output                     : summary and pdos components
+
+ ****************************** Phonon Parameters ******************************
+  
+ phonon calculation method                      : finite displacement
+ finite displacement amplitude                  : 0.5292E-02   A
+ fine phonon calculation method                 : none
+ LO/TO splitting term                           : not included
+ acoustic phonon sum rule                       : correct D(q) in recip-space
+ Born effective charges                         : not calculated
+ Raman intensities                              : not calculated
+ phonon k-points                                : use reduced set
+ phonon DOS                                     : not calculated
+ backups results every                          :       3600   seconds
+ band convergence tolerance                     : 0.1000E-08   eV
+
+ *******************************************************************************
+  
+ 
+                           -------------------------------
+                                      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
+                                   density =             1.368713   AMU/A**3
+                                           =             2.272802     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 = 0.993638E-35     ANG
+ 
+                      Number of symmetry operations   =         192
+                      Number of ionic constraints     =          24
+                      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 NOT 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
+ 
+                                --------------------
+                                  DFT-D parameters
+                                --------------------
+ 
+                          Dispersion-correction scheme : TS        
+                        Parameter sR :   0.940000 (default)
+                        Parameter d  :  20.000000 (default)
+ 
+        xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+        x              Atomic DFT-D parameters                             x
+        x  Species      C6            alpha        R0                      x
+        x               eV A^6        A^3          A                       x
+        x------------------------------------------------------------------x
+        x  Si          182.2457       5.4828       2.2225   (default)      x
+        xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ 
+  
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+|                                                     Memory          Disk    |
+| Baseline code, static data and system overhead      519.0 MB         0.0 MB |
+| BLAS internal memory storage                          0.0 MB         0.0 MB |
+| Model and support data                               35.5 MB         0.0 MB |
+| Band structure calculation requirements               1.4 MB         0.0 MB |
+| Force calculation requirements                        2.3 MB         0.0 MB |
+|                                               ----------------------------- |
+| Approx. total storage required per process          556.8 MB         0.0 MB |
+|                                                                             |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+  Using band-structure calculation to reconstruct wavefunctions from groundstate
+  density.
+  =====================================================================
+  +                                                                   +
+  +       B A N D   S T R U C T U R E   C A L C U L A T I O N         +
+  +                                                                   +
+  + Calculation re-parallelised over 8 processes.                     +
+  + Data distributed by G-vector(8-way)                               +
+  +                                                                   +
+  + ================================================================= +
+  +                                                                   +
+  +     Band Structure Calculation: Progress report on root process   +
+  +                                                                   +
+  +   There are    1 BS k-points. Root process contains    1 of them. +
+  +                                                                   +
+  +         BS Iteration:   1 of (up to)   60, Time:     0.32s.       +
+  +         BS Iteration:   2 of (up to)   60, Time:     0.24s.       +
+  +         BS Iteration:   3 of (up to)   60, Time:     0.24s.       +
+  +         BS Iteration:   4 of (up to)   60, Time:     0.24s.       +
+  +         BS Iteration:   5 of (up to)   60, Time:     0.22s.       +
+  +   Spin= 1 of  1, K-point=   1 of    1 completed, Time:     1.39s. +
+  +   Finished BS calculation on root process (waiting for others).   +
+  +                                                                   +
+  + ================================================================= +
+  +                       Electronic energies                         +
+  +                       -------------------                         +
+  +                                                                   +
+  +   Band number   Energy in eV                                      +
+  + ================================================================= +
+  +                                                                   +
+  + ----------------------------------------------------------------- +
+  +  Spin=1 kpt=    1 ( -0.250000 -0.250000 -0.250000) kpt-group=  1  +
+  + ----------------------------------------------------------------- +
+  +                                                                   +
+  +           1       -6.795561                                       +
+  +           2       -4.922562                                       +
+  +           3       -4.922562                                       +
+  +           4       -4.922457                                       +
+  +           5       -2.101159                                       +
+  +           6       -2.101159                                       +
+  +           7       -2.101003                                       +
+  +           8        0.332914                                       +
+  +           9        0.759541                                       +
+  +          10        0.759541                                       +
+  +          11        0.759594                                       +
+  +          12        2.058762                                       +
+  +          13        2.058899                                       +
+  +          14        2.058899                                       +
+  +          15        3.472965                                       +
+  +          16        3.472965                                       +
+  +          17        5.755527                                       +
+  +          18        5.755527                                       +
+  +          19        5.755551                                       +
+  +          20        6.157048                                       +
+  =====================================================================
+ WARNING: Your unit cell might be too small to get accurate results for van der 
+ Waals
+ Perturbation    1 (of    1): Si    1 X at q=( 0.000, 0.000, 0.000):      6.09s
+  Parallel strategy changed for perturbation using 2 k-points
+  Data is distributed by G-vector(4-way) and k-point(2-way) and band(1-way)
+  +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+  |                                                     Memory          Disk    |
+  | Baseline code, static data and system overhead      519.0 MB         0.0 MB |
+  | BLAS internal memory storage                          0.0 MB         0.0 MB |
+  | Model and support data                               35.5 MB         0.0 MB |
+  | Baseline code, static data and system overhead      519.0 MB         0.0 MB |
+  | BLAS internal memory storage                          0.0 MB         0.0 MB |
+  | Model and support data                               35.5 MB         0.0 MB |
+  | Finite displacement phonon requirements              12.5 MB         0.0 MB |
+  |                                               ----------------------------- |
+  | Approx. total storage required per process         1121.5 MB         0.0 MB |
+  |                                                                             |
+  | Requirements will fluctuate during execution and may exceed these estimates |
+  +-----------------------------------------------------------------------------+
+
+ Phonon calculation: q-point   1 (of    1) ( 0.000, 0.000, 0.000):        9.71s
+ -------------------------------------------------------------------------------
+ 
+ ==============================================================================
+ +                           Vibrational Frequencies                          +
+ +                           -----------------------                          +
+ +                                                                            +
+ + Performing frequency calculation at  1 wavevector  (q-pt )                 +
+ + ========================================================================== +
+ +                                                                            +
+ + -------------------------------------------------------------------------- +
+ +  q-pt=    1 (  0.000000  0.000000  0.000000)     1.0000000000              +
+ + -------------------------------------------------------------------------- +
+ +  Acoustic sum rule correction <   2.516692 cm-1 applied                    +
+ +     N      Frequency irrep.              ir active            raman active + 
+ +                (cm-1)                                                      + 
+ +                                                                            +
+ +     1      -0.026685   a                     N                       N     + 
+ +     2      -0.026685   a                     N                       N     + 
+ +     3      -0.026685   a                     N                       N     + 
+ +     4     157.622629   b                     N                       N     + 
+ +     5     157.622629   b                     N                       N     + 
+ +     6     157.622629   b                     N                       N     + 
+ +     7     157.622629   b                     N                       N     + 
+ +     8     157.622629   b                     N                       N     + 
+ +     9     157.622629   b                     N                       N     + 
+ +    10     401.566554   c                     N                       N     + 
+ +    11     401.566554   c                     N                       N     + 
+ +    12     401.566554   c                     N                       N     + 
+ +    13     401.566554   c                     N                       N     + 
+ +    14     401.566554   c                     N                       N     + 
+ +    15     401.566554   c                     N                       N     + 
+ +    16     439.034474   d                     N                       N     + 
+ +    17     439.034474   d                     N                       N     + 
+ +    18     439.034474   d                     N                       N     + 
+ +    19     439.034474   d                     N                       N     + 
+ +    20     439.034474   d                     N                       N     + 
+ +    21     439.034474   d                     N                       N     + 
+ +    22     506.129854   e                     N                       Y     + 
+ +    23     506.129854   e                     N                       Y     + 
+ +    24     506.129854   e                     N                       Y     + 
+ + .......................................................................... +
+ +        Character table from group theory analysis of eigenvectors          +
+ +                           Point Group =  32, Oh                            +
+ + .......................................................................... +
+ +  Rep  Mul |    E  2'  -4   3 m_v m_v   I  2"   4  -3                       +
+ +           | ----------------------------------------                       +
+ + a T1u   1 |    3  -1  -1   0   1   1  -3  -1   1   0                       +
+ + b ?     1 |    6  -2   0   0   0   0   0  -2   0   0                       +
+ + c ?     1 |    6   2   0   0   2   0   0   0   0   0                       +
+ + d ?     1 |    6  -2   0   0   0   0   0   2   0   0                       +
+ + e T2g   1 |    3  -1  -1   0   1  -1   3   1  -1   0                       +
+ ==============================================================================
+ 
+ ************** Constrained 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 *
+ *                                                          *
+ ************************************************************
+ 
+ Pseudo atomic calculation performed for Si 3s2 3p2
+ 
+ Converged in 20 iterations to a total energy of -165.0690 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                    1.363
+     Si     5      Px                   0.879
+     Si     5      Py                   0.879
+     Si     5      Pz                   0.879
+     Si     6      S                    1.362
+     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                    1.363
+     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
+ 
+ A BibTeX formatted list of references used in this run has been written to 
+ Si.bib
+ 
+Initialisation time =      3.86 s
+Calculation time    =      6.10 s
+Finalisation time   =      0.26 s
+Total time          =     10.21 s
+Peak Memory Use     = 744044 kB
+  
+Overall parallel efficiency rating: Poor (46%)                                  
+  
+Data was distributed by:-
+G-vector (8-way); efficiency rating: Poor (47%)                                 
+  
+Parallel notes:
+1) Calculation only took 10.0 s, so efficiency estimates may be inaccurate.     
diff -r 000000000000 -r 16ef6bc73b17 test-data/Si.cell
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cell	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,1001 @@
+# CELL file written 11:25:56 (GMT+1.0) 6th September 2021 from run Si
+
+%BLOCK lattice_cart
+   ANG
+       5.47545112629462       0.496819156878786E-35   0.110608096941637E-35
+      0.496819156878786E-35    5.47545112629462      -0.312695835139248E-35
+      0.110608096941637E-35  -0.312695835139248E-35    5.47545112629462    
+%ENDBLOCK lattice_cart
+
+%BLOCK cell_constraints
+      1   1   1
+      0   0   0
+%ENDBLOCK cell_constraints
+
+%BLOCK positions_frac
+   Si             0.000000000000000       0.000000000000000       0.000000000000000
+   Si             0.750000000000000       0.750000000000000       0.250000000000000
+   Si             0.500000000000000       0.000000000000000       0.500000000000000
+   Si             0.750000000000000       0.250000000000000       0.750000000000000
+   Si             0.000000000000000       0.500000000000000       0.500000000000000
+   Si             0.250000000000000       0.250000000000000       0.250000000000000
+   Si             0.250000000000000       0.750000000000000       0.750000000000000
+   Si             0.500000000000000       0.500000000000000       0.000000000000000
+%ENDBLOCK positions_frac
+
+FIX_ALL_IONS : true
+
+%BLOCK species_pot
+   Si      3|1.8|5|6|7|30:31:32
+%ENDBLOCK species_pot
+
+SYMMETRY_TOL :     0.001000
+
+%BLOCK symmetry_ops
+# Symm. op. 1       E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 2       2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 3       2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 4       2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 5      -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 6      -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 7       3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 8       3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 9       3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 10      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 11      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 12      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 13      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 14      m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 15      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 16      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 17      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 18     -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 19     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 20     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 21     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 22      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 23      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 24      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 25      d
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 26      I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 27      d
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 28      d
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 29      2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 30    4_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 31    4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 32    4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 33    4_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 34     -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 35     -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 36     -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 37     -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 38    2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 39    2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 40    4_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 41    4_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 42     -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 43     -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 44     -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 45     -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 46      2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 47    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 48      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 49      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 50      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 51      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 52    2_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 53    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 54      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 55      2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 56    2_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 57    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 58    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 59      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 60    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 61     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 62     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 63    3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 64    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 65    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 66      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 67      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 68      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 69      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 70    3_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 71      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 72      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 73     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 74      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 75      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 76      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 77    3_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 78      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 79      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 80      n
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 81     -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 82     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 83     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 84     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 85    3_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 86      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 87      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 88      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 89      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 90     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 91     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 92    3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 93    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 94      3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 95      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 96      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 97      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 98     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 99     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 100   3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 101   3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 102     3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 103   3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 104     n
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 105     m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 106     m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 107     m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 108     n
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 109     m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 110   3_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 111     3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 112    -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 113    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 114    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 115    -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 116     m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 117     m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 118    -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 119    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 120    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 121     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 122    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 123    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 124    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 125    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 126     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 127    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 128     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 129    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 130    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 131    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 132    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 133   4_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 134   4_2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 135    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 136    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 137    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 138    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 139     2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 140   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 141   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 142   4_2
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 143   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 144   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 145   4_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 146    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 147    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 148     2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 149   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 150   4_2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 151   4_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 152    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 153    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 154    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 155    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 156   2_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 157   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 158   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 159   4_2
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 160   4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 161   4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 162   4_2
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 163    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 164    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 165    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 166    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 167   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 168   4_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 169   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 170   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 171   4_2
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 172    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 173    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 174    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 175    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 176   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 177   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 178   4_2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 179    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 180    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 181    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 182    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 183   2_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 184   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 185     2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 186   2_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 187   2_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 188    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 189   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 190   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 191    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 192   4_2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+%ENDBLOCK symmetry_ops
+
+kpoint_mp_grid :    2   2   2
+
+%BLOCK PHONON_KPOINT_LIST 
+        0.0     0.0     0.0     1.0
+%ENDBLOCK PHONON_KPOINT_LIST
diff -r 000000000000 -r 16ef6bc73b17 test-data/Si.param
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.param	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,13 @@
+task : geometryoptimisation
+opt_strategy : speed
+num_dump_cycles : 0
+cutoff_energy : 450 eV
+elec_energy_tol : 1.0e-9 eV
+write_cell_structure : true
+max_scf_cycles : 100
+xc_functional : pbe
+geom_max_iter : 100
+geom_force_tol : 0.05
+backup_interval : 3600
+continuation : default 
+write_formatted_density : true 
diff -r 000000000000 -r 16ef6bc73b17 test-data/Si.phonon
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.phonon	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,240 @@
+ BEGIN header
+ Number of ions         8
+ Number of branches     24
+ Number of wavevectors  1
+ Frequencies in         cm-1
+ IR intensities in      (D/A)**2/amu
+ Raman activities in    A**4 amu**(-1)
+ Unit cell vectors (A)
+    5.475451    0.000000    0.000000
+    0.000000    5.475451   -0.000000
+    0.000000   -0.000000    5.475451
+ Fractional Co-ordinates
+     1     0.000000    0.000000    0.000000   Si       28.085500
+     2     0.750000    0.750000    0.250000   Si       28.085500
+     3     0.500000    0.000000    0.500000   Si       28.085500
+     4     0.750000    0.250000    0.750000   Si       28.085500
+     5     0.000000    0.500000    0.500000   Si       28.085500
+     6     0.250000    0.250000    0.250000   Si       28.085500
+     7     0.250000    0.750000    0.750000   Si       28.085500
+     8     0.500000    0.500000    0.000000   Si       28.085500
+ END header
+     q-pt=    1    0.000000  0.000000  0.000000      1.0000000000
+       1      -0.026685                                                         
+       2      -0.026685                                                         
+       3      -0.026685                                                         
+       4     157.622629                                                         
+       5     157.622629                                                         
+       6     157.622629                                                         
+       7     157.622629                                                         
+       8     157.622629                                                         
+       9     157.622629                                                         
+      10     401.566554                                                         
+      11     401.566554                                                         
+      12     401.566554                                                         
+      13     401.566554                                                         
+      14     401.566554                                                         
+      15     401.566554                                                         
+      16     439.034474                                                         
+      17     439.034474                                                         
+      18     439.034474                                                         
+      19     439.034474                                                         
+      20     439.034474                                                         
+      21     439.034474                                                         
+      22     506.129854                                                         
+      23     506.129854                                                         
+      24     506.129854                                                         
+                        Phonon Eigenvectors
+Mode Ion                X                                   Y                                   Z
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+   1   2 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
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+   1   4 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
+   1   5 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
+   1   6 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
+   1   7 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
+   1   8 -0.340227668687  0.000000000000      0.096114539183  0.000000000000      0.002669984521  0.000000000000
+   2   1 -0.089133908500  0.000000000000     -0.311592362421  0.000000000000     -0.141298782856  0.000000000000
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+  20   1  0.446781462372  0.000000000000      0.018548437947  0.000000000000      0.005000639485  0.000000000000
+  20   2 -0.010041451739  0.000000000000     -0.087027547340  0.000000000000      0.363260261754  0.000000000000
+  20   3  0.142786787302  0.000000000000     -0.018548437947  0.000000000000     -0.124938940905  0.000000000000
+  20   4  0.010041451739  0.000000000000      0.216967127730  0.000000000000     -0.226307987919  0.000000000000
+  20   5 -0.446781462372  0.000000000000      0.118403835888  0.000000000000      0.124938940905  0.000000000000
+  20   6  0.109896849681  0.000000000000     -0.216967127730  0.000000000000     -0.363260261754  0.000000000000
+  20   7 -0.109896849681  0.000000000000      0.087027547340  0.000000000000      0.226307987919  0.000000000000
+  20   8 -0.142786787302  0.000000000000     -0.118403835888  0.000000000000     -0.005000639485  0.000000000000
+  21   1 -0.045020970320  0.000000000000     -0.213984094178  0.000000000000     -0.000342616356  0.000000000000
+  21   2  0.398652028730  0.000000000000     -0.033299387105  0.000000000000      0.106690193484  0.000000000000
+  21   3  0.178448683872  0.000000000000      0.213984094178  0.000000000000      0.289725812046  0.000000000000
+  21   4 -0.398652028730  0.000000000000     -0.256769041297  0.000000000000     -0.026737520068  0.000000000000
+  21   5  0.045020970320  0.000000000000      0.293936767593  0.000000000000     -0.289725812046  0.000000000000
+  21   6  0.109268833041  0.000000000000      0.256769041297  0.000000000000     -0.106690193484  0.000000000000
+  21   7 -0.109268833041  0.000000000000      0.033299387105  0.000000000000      0.026737520068  0.000000000000
+  21   8 -0.178448683872  0.000000000000     -0.293936767593  0.000000000000      0.000342616356  0.000000000000
+  22   1 -0.045369375576  0.000000000000      0.349316394268  0.000000000000      0.030326167835  0.000000000000
+  22   2  0.045369375576  0.000000000000     -0.349316394268  0.000000000000     -0.030326167835  0.000000000000
+  22   3 -0.045369375576  0.000000000000      0.349316394268  0.000000000000      0.030326167835  0.000000000000
+  22   4  0.045369375576  0.000000000000     -0.349316394268  0.000000000000     -0.030326167835  0.000000000000
+  22   5 -0.045369375576  0.000000000000      0.349316394268  0.000000000000      0.030326167835  0.000000000000
+  22   6  0.045369375576  0.000000000000     -0.349316394268  0.000000000000     -0.030326167835  0.000000000000
+  22   7  0.045369375576  0.000000000000     -0.349316394268  0.000000000000     -0.030326167835  0.000000000000
+  22   8 -0.045369375576  0.000000000000      0.349316394268  0.000000000000      0.030326167835  0.000000000000
+  23   1  0.195502118074  0.000000000000      0.050586421848  0.000000000000     -0.290206712109  0.000000000000
+  23   2 -0.195502118074  0.000000000000     -0.050586421848  0.000000000000      0.290206712109  0.000000000000
+  23   3  0.195502118074  0.000000000000      0.050586421848  0.000000000000     -0.290206712109  0.000000000000
+  23   4 -0.195502118074  0.000000000000     -0.050586421848  0.000000000000      0.290206712109  0.000000000000
+  23   5  0.195502118074  0.000000000000      0.050586421848  0.000000000000     -0.290206712109  0.000000000000
+  23   6 -0.195502118074  0.000000000000     -0.050586421848  0.000000000000      0.290206712109  0.000000000000
+  23   7 -0.195502118074  0.000000000000     -0.050586421848  0.000000000000      0.290206712109  0.000000000000
+  23   8  0.195502118074  0.000000000000      0.050586421848  0.000000000000     -0.290206712109  0.000000000000
+  24   1 -0.291067932945  0.000000000000     -0.020471214431  0.000000000000     -0.199650664389  0.000000000000
+  24   2  0.291067932945  0.000000000000      0.020471214431  0.000000000000      0.199650664389  0.000000000000
+  24   3 -0.291067932945  0.000000000000     -0.020471214431  0.000000000000     -0.199650664389  0.000000000000
+  24   4  0.291067932945  0.000000000000      0.020471214431  0.000000000000      0.199650664389  0.000000000000
+  24   5 -0.291067932945  0.000000000000     -0.020471214431  0.000000000000     -0.199650664389  0.000000000000
+  24   6  0.291067932945  0.000000000000      0.020471214431  0.000000000000      0.199650664389  0.000000000000
+  24   7  0.291067932945  0.000000000000      0.020471214431  0.000000000000      0.199650664389  0.000000000000
+  24   8 -0.291067932945  0.000000000000     -0.020471214431  0.000000000000     -0.199650664389  0.000000000000
diff -r 000000000000 -r 16ef6bc73b17 test-data/averages.dat
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/averages.dat	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,208 @@
+
+Quantum average of hyperfine tensor calculated on Si.cell.
+Scheme details:
+
+Monte Carlo Normal Displacements Scheme
+Displaces all atoms along chosen phonon modes, randomly,
+with amplitude determined by the desired temperature. Since they already
+follow a normal distribution, all points have equal weight.
+
+-------------------------
+
+Modes: 
+[ 0  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20]
+
+Phonon frequencies: 
+157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	506.1298540000001	506.1298540000001	506.1298540000001 cm^-1
+
+Displacement vectors: 
+[[-0.18229727 -0.32638893 -0.03078031]
+ [-0.04387154 -0.13106176  0.30297259]
+ [ 0.17538467  0.32638893  0.06477811]
+ [ 0.04387154  0.22662018  0.29605998]
+ [ 0.18229727 -0.27264365 -0.06477811]
+ [-0.00987374 -0.22662018 -0.30297259]
+ [ 0.00987374  0.13106176 -0.29605998]
+ [-0.17538467  0.27264365  0.03078031]]
+[[-0.132492    0.28531992  0.00298115]
+ [ 0.40410302 -0.13733182  0.11692443]
+ [-0.05332301 -0.28531992 -0.1925135 ]
+ [-0.40410302 -0.05816283 -0.06889057]
+ [ 0.132492   -0.33335378  0.1925135 ]
+ [ 0.21457067  0.05816283 -0.11692443]
+ [-0.21457067  0.13733182  0.06889057]
+ [ 0.05332301  0.33335378 -0.00298115]]
+[[-0.33097495  0.08266987 -0.00479528]
+ [-0.00972614 -0.34951037 -0.11572671]
+ [ 0.23684209 -0.08266987 -0.13599899]
+ [ 0.00972614  0.21830667 -0.20985956]
+ [ 0.33097495  0.24291641  0.13599899]
+ [-0.15052041 -0.21830667  0.11572671]
+ [ 0.15052041  0.34951037  0.20985956]
+ [-0.23684209 -0.24291641  0.00479528]]
+[[ 2.35321224e-01 -1.29339370e-01 -2.05924437e-02]
+ [ 1.42989780e-01 -1.42794304e-01 -1.26378822e-01]
+ [ 1.46536031e-01  1.29339370e-01 -3.94966245e-01]
+ [-1.42989780e-01 -2.31579497e-01  2.55478433e-01]
+ [-2.35321224e-01  2.39759077e-04  3.94966245e-01]
+ [-2.72568909e-01  2.31579497e-01  1.26378822e-01]
+ [ 2.72568909e-01  1.42794304e-01 -2.55478433e-01]
+ [-1.46536031e-01 -2.39759077e-04  2.05924437e-02]]
+[[ 0.185176    0.19514295 -0.01517808]
+ [ 0.04914652  0.00698314 -0.33936736]
+ [ 0.37132414 -0.19514295  0.18493635]
+ [-0.04914652  0.19313129  0.21713278]
+ [-0.185176   -0.07290837 -0.18493635]
+ [ 0.2189048  -0.19313129  0.33936736]
+ [-0.2189048  -0.00698314 -0.21713278]
+ [-0.37132414  0.07290837  0.01517808]]
+[[-0.0017119   0.02047105 -0.49836359]
+ [ 0.24863625  0.26714473 -0.00134176]
+ [-0.03079399 -0.02047105  0.00684378]
+ [-0.24863625  0.23806264 -0.03384765]
+ [ 0.0017119   0.01471836 -0.00684378]
+ [-0.24288356 -0.23806264  0.00134176]
+ [ 0.24288356 -0.26714473  0.03384765]
+ [ 0.03079399 -0.01471836  0.49836359]]
+[[-0.07146985 -0.20018573 -0.0925623 ]
+ [ 0.1523907   0.38931326  0.14649988]
+ [ 0.07146985 -0.20018573  0.0925623 ]
+ [ 0.1523907  -0.38931326 -0.14649988]
+ [-0.07146985  0.20018573  0.0925623 ]
+ [-0.1523907  -0.38931326  0.14649988]
+ [-0.1523907   0.38931326 -0.14649988]
+ [ 0.07146985  0.20018573 -0.0925623 ]]
+[[-3.46498593e-01 -1.97382238e-01 -2.45913000e-06]
+ [ 1.97227688e-01 -2.03269327e-01 -1.03739079e-01]
+ [ 3.46498593e-01 -1.97382238e-01  2.45913000e-06]
+ [ 1.97227688e-01  2.03269327e-01  1.03739079e-01]
+ [-3.46498593e-01  1.97382238e-01  2.45913000e-06]
+ [-1.97227688e-01  2.03269327e-01 -1.03739079e-01]
+ [-1.97227688e-01 -2.03269327e-01  1.03739079e-01]
+ [ 3.46498593e-01  1.97382238e-01 -2.45913000e-06]]
+[[-0.0055743  -0.23929332 -0.00121731]
+ [-0.29880574  0.10675833 -0.30335449]
+ [ 0.0055743  -0.23929332  0.00121731]
+ [-0.29880574 -0.10675833  0.30335449]
+ [-0.0055743   0.23929332  0.00121731]
+ [ 0.29880574 -0.10675833 -0.30335449]
+ [ 0.29880574  0.10675833  0.30335449]
+ [ 0.0055743   0.23929332 -0.00121731]]
+[[ 0.01343942  0.03803883 -0.49135563]
+ [-0.02827029 -0.07379457 -0.02640502]
+ [-0.01343942  0.03803883  0.49135563]
+ [-0.02827029  0.07379457  0.02640502]
+ [ 0.01343942 -0.03803883  0.49135563]
+ [ 0.02827029  0.07379457 -0.02640502]
+ [ 0.02827029 -0.07379457  0.02640502]
+ [-0.01343942 -0.03803883 -0.49135563]]
+[[-3.52047334e-01  2.21508059e-01  1.00618715e-04]
+ [-2.36572906e-01  1.03783320e-01  1.01287349e-01]
+ [ 3.52047334e-01  2.21508059e-01 -1.00618715e-04]
+ [-2.36572906e-01 -1.03783320e-01 -1.01287349e-01]
+ [-3.52047334e-01 -2.21508059e-01 -1.00618715e-04]
+ [ 2.36572906e-01 -1.03783320e-01  1.01287349e-01]
+ [ 2.36572906e-01  1.03783320e-01 -1.01287349e-01]
+ [ 3.52047334e-01 -2.21508059e-01  1.00618715e-04]]
+[[-0.0261107   0.25137991 -0.00060915]
+ [ 0.20451772  0.17176383 -0.33881513]
+ [ 0.0261107   0.25137991  0.00060915]
+ [ 0.20451772 -0.17176383  0.33881513]
+ [-0.0261107  -0.25137991  0.00060915]
+ [-0.20451772 -0.17176383 -0.33881513]
+ [-0.20451772  0.17176383  0.33881513]
+ [ 0.0261107  -0.25137991 -0.00060915]]
+[[-0.20877514 -0.06073028 -0.00067728]
+ [-0.08484701  0.40444535  0.05077021]
+ [ 0.24453015  0.06073028 -0.35626269]
+ [ 0.08484701 -0.04885994  0.0150152 ]
+ [ 0.20877514  0.12651568  0.35626269]
+ [ 0.27209297  0.04885994 -0.05077021]
+ [-0.27209297 -0.40444535 -0.0150152 ]
+ [-0.24453015 -0.12651568  0.00067728]]
+[[ 0.02582717 -0.21810839  0.01506382]
+ [ 0.14853047 -0.11164341 -0.17045798]
+ [-0.3638025   0.21810839 -0.15127903]
+ [-0.14853047  0.27798626  0.16751735]
+ [-0.02582717  0.21516776  0.15127903]
+ [ 0.28474568 -0.27798626  0.17045798]
+ [-0.28474568  0.11164341 -0.16751735]
+ [ 0.3638025  -0.21516776 -0.01506382]]
+[[-0.00109607  0.03443808 -0.4970452 ]
+ [-0.2482422  -0.25533597  0.02680904]
+ [-0.01765348 -0.03443808 -0.00293067]
+ [ 0.2482422  -0.23877856  0.04555859]
+ [ 0.00109607  0.03792955  0.00293067]
+ [ 0.25173367  0.23877856 -0.02680904]
+ [-0.25173367  0.25533597 -0.04555859]
+ [ 0.01765348 -0.03792955  0.4970452 ]]
+[[-0.06406352  0.38912896  0.05189958]
+ [-0.0095511   0.00897821  0.27259296]
+ [-0.07286359 -0.38912896  0.0251431 ]
+ [ 0.0095511   0.01777827  0.40952008]
+ [ 0.06406352  0.29298409 -0.0251431 ]
+ [-0.08659377 -0.01777827 -0.27259296]
+ [ 0.08659377 -0.00897821 -0.40952008]
+ [ 0.07286359 -0.29298409 -0.05189958]]
+[[ 0.44678146  0.01854844  0.00500064]
+ [-0.01004145 -0.08702755  0.36326026]
+ [ 0.14278679 -0.01854844 -0.12493894]
+ [ 0.01004145  0.21696713 -0.22630799]
+ [-0.44678146  0.11840384  0.12493894]
+ [ 0.10989685 -0.21696713 -0.36326026]
+ [-0.10989685  0.08702755  0.22630799]
+ [-0.14278679 -0.11840384 -0.00500064]]
+[[-4.50209703e-02 -2.13984094e-01 -3.42616356e-04]
+ [ 3.98652029e-01 -3.32993871e-02  1.06690193e-01]
+ [ 1.78448684e-01  2.13984094e-01  2.89725812e-01]
+ [-3.98652029e-01 -2.56769041e-01 -2.67375201e-02]
+ [ 4.50209703e-02  2.93936768e-01 -2.89725812e-01]
+ [ 1.09268833e-01  2.56769041e-01 -1.06690193e-01]
+ [-1.09268833e-01  3.32993871e-02  2.67375201e-02]
+ [-1.78448684e-01 -2.93936768e-01  3.42616356e-04]]
+[[-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]]
+[[ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]]
+[[-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]]
+
+Temperature: 
+0.0 K (displacements), 0.0 K (weights)
+
+-------------------------
+        
+
+Averaged value:
+
+[[16.9967 -1.0079  1.0534]
+ [-1.0079 20.9643  0.3008]
+ [ 1.0534  0.3008 15.061 ]]
+
+All values, by configuration:
+
+Conf: 0 (Weight = 1.0)
+[[16.9967 -1.0079  1.0534]
+ [-1.0079 20.9643  0.3008]
+ [ 1.0534  0.3008 15.061 ]]
+
+
+        
\ No newline at end of file
diff -r 000000000000 -r 16ef6bc73b17 test-data/ethyleneMu_opt.phonons.pkl
Binary file test-data/ethyleneMu_opt.phonons.pkl has changed
diff -r 000000000000 -r 16ef6bc73b17 test-data/ethyleneMu_opt.xyz
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ethyleneMu_opt.xyz	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,9 @@
+7
+Properties=species:S:1:pos:R:3:forces:R:3:charge:R:1 energy=-142.22711452331797 pbc="F F F"
+C        0.23277597      -0.00000000       0.69727665       0.03325514       0.00000000       0.03920831      -0.15665483
+C       -0.07913384       0.00000000      -0.73538585       0.03264532      -0.00000000       0.01286867      -0.28286591
+H       -0.15520531       0.88835739       1.20202730      -0.01279691      -0.00215511      -0.00129848       0.07359524
+H       -0.15520531      -0.88835739       1.20202730      -0.01279691       0.00215511      -0.00129848       0.07359524
+H       -0.08303631       0.92873166      -1.29389186      -0.00112412       0.00267043       0.00211906       0.10320936
+H       -0.08303631      -0.92873166      -1.29389186      -0.00112412      -0.00267043       0.00211906       0.10320936
+H        1.32284112      -0.00000000       0.88931832      -0.03805839      -0.00000000      -0.05371812       0.08591154
diff -r 000000000000 -r 16ef6bc73b17 test-data/geo_end.gen
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/geo_end.gen	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,9 @@
+7  C    
+C    H    
+1      1      0.232775970233676      0.000000000000440      0.697276654023051
+2      1     -0.079133842353857     -0.000000000000096     -0.735385848255959
+3      2     -0.155205312345435      0.888357392443103      1.202027295837828
+4      2     -0.155205312342459     -0.888357392443973      1.202027295838578
+5      2     -0.083036312707434      0.928731657996102     -1.293891861176065
+6      2     -0.083036312705480     -0.928731657997391     -1.293891861176867
+7      2      1.322841122220987      0.000000000001814      0.899318324909431
diff -r 000000000000 -r 16ef6bc73b17 test-data/submit.sh
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/submit.sh	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,9 @@
+#!/bin/sh
+#SBATCH -o %J.o
+#SBATCH -e %J.e
+#SBATCH -t 24:00:00
+#SBATCH -n 16
+#SBATCH --job-name= {seedname}
+#SBATCH --exclusive
+module load castep/19
+mpirun castep.mpi {seedname}
diff -r 000000000000 -r 16ef6bc73b17 test-data/tree.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tree.txt	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,189 @@
+params.yaml
+Si.castep
+Si.cell
+Si.phonon
+Si_displaced
+Si_displaced/.collection
+Si_displaced/Si_displaced_0
+Si_displaced/Si_displaced_0/Si_displaced_0.cell
+Si_displaced/Si_displaced_0/Si_displaced_0.param
+Si_displaced/Si_displaced_1
+Si_displaced/Si_displaced_1/Si_displaced_1.cell
+Si_displaced/Si_displaced_1/Si_displaced_1.param
+Si_displaced/Si_displaced_10
+Si_displaced/Si_displaced_10/Si_displaced_10.cell
+Si_displaced/Si_displaced_10/Si_displaced_10.param
+Si_displaced/Si_displaced_11
+Si_displaced/Si_displaced_11/Si_displaced_11.cell
+Si_displaced/Si_displaced_11/Si_displaced_11.param
+Si_displaced/Si_displaced_12
+Si_displaced/Si_displaced_12/Si_displaced_12.cell
+Si_displaced/Si_displaced_12/Si_displaced_12.param
+Si_displaced/Si_displaced_13
+Si_displaced/Si_displaced_13/Si_displaced_13.cell
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diff -r 000000000000 -r 16ef6bc73b17 test-data/tree_dftb.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tree_dftb.txt	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,66 @@
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diff -r 000000000000 -r 16ef6bc73b17 test-data/tree_extra_files.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tree_extra_files.txt	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,252 @@
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