strange unsmooth local potential curve in the z direction #70
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yhzhao1989
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Challenges in Modeling Electrochemical Reaction Energetics with |
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My model is a 4layer (111) Pt. The calculated local potential curve in the z direction seems strange. There're not smooth in the interface and fluctuate in the electrolyte area. I have tried a larger cutoff energy (800), but it didn't work. The fluctuation in the electrolyte area became smaller when I tried to changed the version from 5.4.4 to vasp6.1.0. But unsmooth condition didn't change. And the curve is normal without vaspsol parameter. This problem also appears in other model like HfO2. Is it my compile error or my input error? Looking forward to your help!
Local potential curve
POSCAR and INCAR used in the local potential calculation, KPOINTS 9 6 1
POSCAR
1.00000000000000
2.8046998978000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.8578000068999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 36.8699989318999997
Pt
8
Selective dynamics
Direct
0.0000000000000000 0.9943736010104161 0.4066555194274670 T T T
0.5000000000000000 0.4943736010104161 0.4066555194274670 T T T
0.0000000000000000 0.3333300050000005 0.4689399900000026 F F F
0.5000000000000000 0.8333299760000017 0.4689399900000026 F F F
0.5000000000000000 0.1666699949999995 0.5310599800000020 F F F
0.0000000000000000 0.6666700239999983 0.5310599800000020 F F F
0.0000000000000000 0.0056263989895839 0.5933444805725330 T T T
0.5000000000000000 0.5056263989895839 0.5933444805725330 T T T
INCAR
Global Parameters
ISTART = 1
ENCUT = 800
PREC = Accurate
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID= .FALSE.
LVHAR = .TRUE.
NPAR = 4
Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
NELM = 90
NELMIN = 6
EDIFF = 1E-05
Ionic Relaxation
NSW = 0
IBRION = -1
ISIF = 2
EDIFFG = -1E-02
LSOL = .TURE.
EB_K = 78.4
LAMBDA_D_K=3.04
LAECHG = .TRUE.
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