Commit 0f981f9d authored by Daniel Wortmann's avatar Daniel Wortmann

Fixed MPI problem, adjusted tests to new XMLSchema

parent 248f92eb
......@@ -32,6 +32,9 @@ CONTAINS
! .. Local Arrays ..
REAL forcetot(3,atoms%ntype)
CHARACTER(LEN=20) :: attributes(7)
#ifdef CPP_MPI
include 'mpif.h'
#endif
!
! write spin-dependent forces
!
......
This diff is collapsed.
......@@ -13,7 +13,6 @@
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
......
......@@ -13,7 +13,6 @@
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
......
......@@ -10,7 +10,6 @@
<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" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="22.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="20" gamma="F">
<specialPoint name="G">0.0 0.0 0.0</specialPoint>
......
......@@ -10,7 +10,6 @@
<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" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="22.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="4" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="22.00000000" mode="tria" fermiSmearingEnergy=".00100000">
<kPointCount count="20" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="8" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="8" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="144.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="17" gamma="F"/>
......
......@@ -13,7 +13,6 @@
<qss>0.0 0.0 0.0</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
</bzIntegration>
......
......@@ -13,7 +13,6 @@
<qss>0.0 0.0 0.0</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
</bzIntegration>
......
......@@ -13,7 +13,6 @@
<qss>0.0 0.0 0.0</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
</bzIntegration>
......
......@@ -13,7 +13,6 @@
<qss>.300000000000000 .100000000000000 .000000000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="2.00000000" weightScale="1.00000000" count="1">
<kPoint weight=" 1.000000"> 0.000000 0.000000 0.000000</kPoint>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,7 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="T" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<geometryOptimization l_f="T" forcealpha="1.00000000" />
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="10" gamma="F"/>
</bzIntegration>
......
......@@ -7,8 +7,8 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/forces.dat","energy = -4204.782359");
$result+=jt::test_grepexists("$workdir/forces.dat","1.3806");
$result+=jt::test_grepexists("$workdir/forces.dat","0.009423");
$result=jt::test_grepexists("$workdir/relax.xml","4204.7823");
$result+=jt::test_grepexists("$workdir/relax.xml","0.1300000000 -0.00942");
$result+=jt::test_grepexists("$workdir/relax.xml","0.00942");
jt::stageresult($workdir,$result,"3");
......@@ -10,7 +10,6 @@
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
<kPointCount count="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
<kPointCount count="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
......
......@@ -10,7 +10,6 @@
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="1" gamma="F"/>
......
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