I am trying to calculate the adsorption of propane on Pt(111) using the vdw-DF method. However, the adsorption energy is still close to zero which is similar to the GGA-PBE results. The following is the INCAR that I used for vdw-df calculation:
ISTART = 0
ICHARG = 2
INIWAV = 1
Electronic Relaxation:
ENCUT = 400
ENAUG = 650
PREC = N
IALGO = 48
NELM = 60
NELMIN = 8 # surface = 8, bulk = 4
NELMDL = -12 # When IALGO = 38, 0
EDIFF = 1E-04
# NBANDS = 7
# VOSKOWN = 1
LREAL = Auto
WEIMIN = 0
Ionic Relaxation:
EDIFFG = -0.01
NSW = 1000
IBRION = 3
ISIF = 2
POTIM = 0.0
IOPT = 2
# ISYM = 0
DOS related values:
SIGMA = 0.2
ISMEAR = 1
Spin polarized:
ISPIN = 1
# MAGMOM = 1(amount)*2(initial moment) 3*2
#vdW-DF optB88
LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.2200000000
Can anybody help me out of this problem?
vdW-DF calculation problem
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minglei288
vdW-DF calculation problem
Last edited by minglei288 on Fri Aug 12, 2011 7:36 pm, edited 1 time in total.
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support_vasp
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Re: vdW-DF calculation problem
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