From 08c4e31432f40e4e52fbb51d16a30e31a12da024 Mon Sep 17 00:00:00 2001
From: Frank Freimuth <f.freimuth@fz-juelich.de>
Date: Fri, 29 May 2020 00:38:45 +0200
Subject: [PATCH] Update wann_inp-2.xml

---
 tests/tests/CwannXML/files/wann_inp-2.xml | 307 +++-------------------
 1 file changed, 38 insertions(+), 269 deletions(-)

diff --git a/tests/tests/CwannXML/files/wann_inp-2.xml b/tests/tests/CwannXML/files/wann_inp-2.xml
index 3ed8f2a0..f95a51d8 100644
--- a/tests/tests/CwannXML/files/wann_inp-2.xml
+++ b/tests/tests/CwannXML/files/wann_inp-2.xml
@@ -1,280 +1,45 @@
 <?xml version="1.0" encoding="UTF-8" standalone="no"?>
-<fleurInput fleurInputVersion="0.29">
+<fleurInput fleurInputVersion="0.32">
    <comment>
-      unnamed project                                                                 
+      title   
    </comment>
    <calculationSetup>
-      <cutoffs Kmax="4.00000000" Gmax="13.90" GmaxXC="11.60000000" numbands="0"/>
-      <scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
-      <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
-      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
-      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
-      <nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
-         <qss>.0000000000 .0000000000 .0000000000</qss>
-      </nocoParams>
-      <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
+      <cutoffs Kmax="4.20000000" Gmax="12.60000000" GmaxXC="12.60000000" numbands="8"/>
+      <scfLoop itmax="1"  minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
+      <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
+      <magnetism jspins="1" l_noco="F" swsp="F" lflip="F" l_onlyMtStDen="F"/>
+      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
+      <expertModes gw="0" secvar="F"/>
+      <geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
       <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
       <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
-         <kPointMesh nx="2" ny="2" nz="2" gamma="F"/>
+         <!-- k-points included here -->
+         <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
       </bzIntegration>
-      <energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
+      <energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
+      <!-- symmetry operations included here -->
+      <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
    </calculationSetup>
    <cell>
-      <symmetryOperations>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>-1 -1 -1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>0 0 -1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 1 1 .5000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 1 .0000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>0 -1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>1 1 1 .5000000000</row-2>
-            <row-3>-1 0 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>0 0 1 .0000000000</row-2>
-            <row-3>0 1 0 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>1 0 0 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 1 0 .0000000000</row-1>
-            <row-2>-1 -1 -1 .5000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 -1 0 .0000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 0 0 .0000000000</row-1>
-            <row-2>0 0 -1 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>1 0 0 .0000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>-1 -1 -1 .5000000000</row-1>
-            <row-2>0 1 0 .0000000000</row-2>
-            <row-3>0 0 1 .0000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>0 -1 0 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-         <symOp>
-            <row-1>0 0 -1 .0000000000</row-1>
-            <row-2>-1 0 0 .0000000000</row-2>
-            <row-3>1 1 1 .5000000000</row-3>
-         </symOp>
-      </symmetryOperations>
-      <bulkLattice scale="1.0000000000" latnam="any">
+      <bulkLattice scale="1.0000000000">
          <bravaisMatrix>
-            <row-1>.0000000000 3.3710000000 3.3710000000</row-1>
-            <row-2>3.3710000000 .0000000000 3.3710000000</row-2>
-            <row-3>3.3710000000 3.3710000000 .0000000000</row-3>
+            <row-1>    0.0000000000     3.3710000000     3.3710000000</row-1>
+            <row-2>    3.3710000000     0.0000000000     3.3710000000</row-2>
+            <row-3>    3.3710000000     3.3710000000     0.0000000000</row-3>
          </bravaisMatrix>
       </bulkLattice>
    </cell>
    <xcFunctional name="pbe" relativisticCorrections="F"/>
    <atomSpecies>
-      <species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
-         <mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
+      <species name="C-1" element="C" atomicNumber="6" flipSpinPhi=".00000000" flipSpinTheta=".00000000" flipSpinScale="F">
+         <mtSphere radius="1.42000000" gridPoints="471" logIncrement=".02200000"/>
          <atomicCutoffs lmax="6" lnonsphr="4"/>
+         <electronConfig>
+            <coreConfig>(1s1/2)</coreConfig>
+            <valenceConfig>(2s1/2) (2p1/2) (2p3/2)</valenceConfig>
+            <stateOccupation state="(2p1/2)" spinUp=".33333333" spinDown=".33333333"/>
+            <stateOccupation state="(2p3/2)" spinUp=".66666667" spinDown=".66666667"/>
+         </electronConfig>
          <energyParameters s="2" p="2" d="3" f="4"/>
       </species>
    </atomSpecies>
@@ -282,20 +47,24 @@
       <atomGroup species="C-1">
          <relPos label="                   1">-1.000/8.000 -1.000/8.000 -1.000/8.000</relPos>
          <relPos label="                   2">1.000/8.000 1.000/8.000 1.000/8.000</relPos>
-         <force calculate="F" relaxXYZ="FFT"/>
-         <nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
+         <force calculate="T" relaxXYZ="TTT"/>
       </atomGroup>
    </atomGroups>
-   <output dos="F" band="F" vacdos="F" slice="F" wannier="T">
-      <checks vchk="F" cdinf="F" disp="F"/>
+   <output dos="F" band="F" vacdos="F" slice="F" mcd="F" wannier="T">
+      <checks vchk="F" cdinf="F"/>
       <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
       <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
+      <unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
       <plotting iplot="0"/>
       <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
       <specialOutput eonly="F" bmt="F"/>
-      <wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
-         <bandSelection minSpinUp="1" maxSpinUp="8"/>
-         <jobList> !projgen matrixmmn prepwan90 matrixamn endjobs </jobList>
-      </wannier>
+      <magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
+       <wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
+          <bandSelection minSpinUp="1" maxSpinUp="8"/>
+          <jobList> !projgen matrixmmn prepwan90 matrixamn mmn0 endjobs </jobList>
+       </wannier>
    </output>
+  <!-- We include the file relax.inp here to enable relaxations (see documentation) -->
+  <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
 </fleurInput>
+
-- 
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