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fleur
fleur
Commits
a8e70e8a
Commit
a8e70e8a
authored
Aug 19, 2019
by
Gregor Michalicek
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Adjust Fe_Kerker test to changes in IO
parent
e0f3637c
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tests/tests/Fe_Kerker/files/inp.xml
tests/tests/Fe_Kerker/files/inp.xml
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tests/tests/Fe_Kerker/files/inp.xml
View file @
a8e70e8a
...
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@@ -5,7 +5,7 @@
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.50000000"
Gmax=
"10.50000000"
GmaxXC=
"8.70000000"
numbands=
"0"
/>
<scfLoop
itmax=
"3"
minDistance=
".00000000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".15000000"
precond
itioning_p
aram=
"1.2"
spinf=
"2.00000000"
/>
<scfLoop
itmax=
"3"
minDistance=
".00000000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".15000000"
precond
P
aram=
"1.2"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"T"
frcor=
"F"
kcrel=
"0"
coretail_lmax=
"0"
/>
<magnetism
jspins=
"2"
l_noco=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"F"
spav=
"F"
/>
...
...
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