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[test] Adapt VASP check for Eiger #1800

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Merged
merged 6 commits into from
Feb 22, 2021
Merged

[test] Adapt VASP check for Eiger #1800

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59475da
VASP check
Feb 17, 2021
1b32029
Update setting for eiger
Feb 19, 2021
e1ec5f6
Fix PEP8 style
Feb 19, 2021
0718dce
Merge branch 'master' into vasp-eiger
lucamar Feb 19, 2021
8683cad
Coding style fixes
Feb 22, 2021
cf01100
Merge branch 'master' into vasp-eiger
Feb 22, 2021
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19 changes: 19 additions & 0 deletions cscs-checks/apps/vasp/src/INCAR
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Original file line number Diff line number Diff line change
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# Adapted from Peter Larsson's VASP TestSuite https://www.nsc.liu.se/~pla/vasptest
System=CeO2 : fcc
ISTART=0
ICHARG=2
PREC=Normal
ENCUT=400.00
EDIFF=0.1E-04
LREAL=Auto
LCHARG=F
LWAVE=F
NCORE=1
LDAU=.TRUE. #Switch on the L(S)DA+U
LDAUTYPE=2 #Dudarev's approach
LDAUL=3 -1 #Ce and O LDAUL, LDAUU and LDAUJ must be specified for all atomic species
LDAUU=5.5 0 #Ce and O
LDAUJ=0 0 #Ce and O
LMAXMIX=6
ISMEAR=0
SIGMA=0.1
7 changes: 7 additions & 0 deletions cscs-checks/apps/vasp/src/KPOINTS
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K-Points
0
Monkhorst Pack
1 1 1
0 0 0


117 changes: 117 additions & 0 deletions cscs-checks/apps/vasp/src/POSCAR
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Ce O : CeO2 fcc (110)-Surf.: 2x3-cell
5.401
2.121320344 0.000000000 0.000000
0.000000000 2.000000000 0.000000
0.000000000 0.000000000 4.017767
36 72
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