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Hello,</div>

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here it is: <br>

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<br>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#!</span>/bin/bash</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span></span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> 'Simplest' bash script driven run of the Wien2k TiC test case.</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span></span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> Thanks to hints and tips from Wien2k community</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span></span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> Written by Miro Ilias, www.GSI.de, Darmstadt, Germany at the end of July 2020.</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> Free for use.</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span></span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-k">export</span> WIEN2k=/data.local1/milias/software/wien2k/WIEN2k_19.2</td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> first link Wien2k executables into the directory</span></td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/dstart

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/init_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/instgen_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/kgen

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw0

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw1

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw2

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw3

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw5

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapw7

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapwso

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lapwso_mpi

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lcore

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lorentz

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/lstart

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/mixer

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/nn

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/run_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/runsp_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/setrmt_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/sgroup

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/symmetry

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/testconv

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/testconv_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/x

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">ln -sf <span class="pl-smi">$WIEN2k</span>/x_lapw

<span class="pl-smi">$PWD</span>/.</td>

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<td class="blob-code blob-code-inner js-file-line">case=TiC</td>

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<td class="blob-code blob-code-inner js-file-line">inp=<span class="pl-smi">$case</span>.struct</td>

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<td class="blob-code blob-code-inner js-file-line">instgen_lapw <span class="pl-k">

<</span> <span class="pl-smi">$inp</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c1">echo</span> 2<span class="pl-k">|</span>x nn</td>

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<td class="blob-code blob-code-inner js-file-line">x symmetry</td>

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<td class="blob-code blob-code-inner js-file-line">instgen_lapw -s -up</td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> provide PBE and -6.0Ry</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c1">echo</span> -e 13

<span class="pl-s"><span class="pl-pds">'</span>\n<span class="pl-pds">'</span></span>-6.0

<span class="pl-k">|</span> x lstart</td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> provide k space</span></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c1">echo</span> 30

<span class="pl-k">|</span> x kgen </td>

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<td class="blob-code blob-code-inner js-file-line"></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span>prepare files for dstart, based on Table 4.1 in https://euler.phys.cmu.edu/cluster/WIEN2k/4Files_Program.html</span></td>

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</tr>

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<td class="blob-code blob-code-inner js-file-line">cp <span class="pl-smi">$case</span>.in0_st

<span class="pl-smi">$case</span>.in0</td>

</tr>

<tr>

</tr>

</tbody>

</table>

<table class="highlight tab-size js-file-line-container" data-tab-size="8" data-paste-markdown-skip="">

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<td class="blob-code blob-code-inner js-file-line">cp <span class="pl-smi">$case</span>.in1_st

<span class="pl-smi">$case</span>.in1</td>

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<tr>

</tr>

</tbody>

</table>

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<td class="blob-code blob-code-inner js-file-line">cat <span class="pl-smi">$case</span>.in2_ls

<span class="pl-smi">$case</span>.in2_sy <span class="pl-k">></span> <span class="pl-smi">

$case</span>.in2_st<span class="pl-k">;</span> cp <span class="pl-smi">$case</span>.in2_st

<span class="pl-smi">$case</span>.in2</td>

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<td class="blob-code blob-code-inner js-file-line">x dstart</td>

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<td class="blob-code blob-code-inner js-file-line"></td>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c"><span class="pl-c">#</span> run own SCF, but prepare input files first</span></td>

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<td class="blob-code blob-code-inner js-file-line">cp <span class="pl-smi">$case</span>.inc_st

<span class="pl-smi">$case</span>.inc</td>

</tr>

<tr>

</tr>

</tbody>

</table>

<table class="highlight tab-size js-file-line-container" data-tab-size="8" data-paste-markdown-skip="">

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<td class="blob-code blob-code-inner js-file-line">cp <span class="pl-smi">$case</span>.inm_st

<span class="pl-smi">$case</span>.inm</td>

</tr>

<tr>

</tr>

</tbody>

</table>

<table class="highlight tab-size js-file-line-container" data-tab-size="8" data-paste-markdown-skip="">

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<td class="blob-code blob-code-inner js-file-line">cp <span class="pl-smi">$case</span>.inq_st

<span class="pl-smi">$case</span>.inq</td>

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<tr>

</tr>

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</table>

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<td class="blob-code blob-code-inner js-file-line">run_lapw -ec 0.0001 -NI</td>

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</tbody>

</table>

<table class="highlight tab-size js-file-line-container" data-tab-size="8" data-paste-markdown-skip="">

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<td class="blob-code blob-code-inner js-file-line"></td>

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</table>

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<td class="blob-code blob-code-inner js-file-line"><span class="pl-c1">echo</span> -e

<span class="pl-s"><span class="pl-pds">"</span>\n Finished; check for ':ENE' in outputs.<span class="pl-pds">"</span></span></td>

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</tr>

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</table>

<table class="highlight tab-size js-file-line-container" data-tab-size="8" data-paste-markdown-skip="">

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<td class="blob-code blob-code-inner js-file-line"></td>

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</table>

<span class="pl-c1">exit</span> 0<br>

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