Discrepancy between Vasp5 and Vasp6
Posted: Mon Jun 16, 2025 3:30 pm
Hi we have a calculation on isolated Au atom which give different results with Vasp5.4.4 and Vasp6.5.0
The calculation converge with the first one and diverge with the second one. I have tried with ifort and gfortran compiled version and several mkl versions.
VASP5, 33 steps -> 1 F= -.65261852E+02 E0= -.65252448E+02 d E =-.282095E-01
VASP6, 100steps -> 1 F= 0.51609649E+04 E0= 0.51609706E+04 d E =-.171577E-01
If we relaunch the calculation ion VASP6 with the wavecar after 100 steps, it converges slowly, but it converges.
How to explain the difference ?
INCAR
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SYSTEM Au
ISTART = 0
ICHARG = 2
Electronic minimization
PREC = accurate
EDIFF = 1E-8
ALGO = fast
ENCUT = 400
ISPIN = 1
NELMDL = -12
NELMIN= 5
NELM = 100
NPAR = 4
DOS related values
ISMEAR = 1
SIGMA = 0.1
METAGGA = SCAN
LASPH = .TRUE.
POSCAR
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SYSTEM Au
1.0000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 21.00000000000000000
Au
1
Direct
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
KPOINTS
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Regular k-point mesh
0
G
1 1 1
0 0 0
POTCAR: (paw_PBE.64/Au/POTCAR , except the SHA26 header, no difference between Vasp5 and Vasp6 POTCAR)
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PAW_PBE Au 04Oct2007
11.0000000000000
parameters from PSCTR are:
SHA256 = d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88 Au/POTCAR
COPYR = (c) Copyright 04Oct2007 Georg Kresse
COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regulated by the VASP license agreement.
COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
VRHFIN =Au: s1d10
LEXCH = PE
EATOM = 926.0867 eV, 68.0654 Ry
TITEL = PAW_PBE Au 04Oct2007
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 196.966; ZVAL = 11.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A)
ENMAX = 229.943; ENMIN = 172.457 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 356.670
DEXC = 0.000
RMAX = 2.562 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.598 radius for radial grids
RDEPT = 2.193 core radius for aug-charge
...