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Vasileios Karakasis
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Merge pull request #1800 from lucamar/vasp-eiger
[test] Adapt VASP check for Eiger
2 parents 09c8bc9 + cf01100 commit bcd1c7d

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‎cscs-checks/apps/vasp/src/INCAR‎

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# Adapted from Peter Larsson's VASP TestSuite https://www.nsc.liu.se/~pla/vasptest
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System=CeO2 : fcc
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ISTART=0
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ICHARG=2
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PREC=Normal
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ENCUT=400.00
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EDIFF=0.1E-04
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LREAL=Auto
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LCHARG=F
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LWAVE=F
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NCORE=1
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LDAU=.TRUE. #Switch on the L(S)DA+U
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LDAUTYPE=2 #Dudarev's approach
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LDAUL=3 -1 #Ce and O LDAUL, LDAUU and LDAUJ must be specified for all atomic species
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LDAUU=5.5 0 #Ce and O
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LDAUJ=0 0 #Ce and O
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LMAXMIX=6
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ISMEAR=0
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SIGMA=0.1

‎cscs-checks/apps/vasp/src/KPOINTS‎

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K-Points
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0
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Monkhorst Pack
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1 1 1
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0 0 0
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‎cscs-checks/apps/vasp/src/POSCAR‎

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Ce O : CeO2 fcc (110)-Surf.: 2x3-cell
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5.401
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