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VASP POTCARs
Posted: Tue Dec 18, 2012 1:06 pm
by cappri
From last two weeks I am trying to get hand on VASP and want to re-produce the same results of one of the paper published in 2011 (Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces) but my efforts are just in vain. It is my humble request if you can guide me in this regards, it would be highly appreciated. I need little help for POTCARs as well
VASP POTCARs
Posted: Wed Dec 19, 2012 12:50 pm
by cappri
Can anyone help me with that???????????????
VASP POTCARs
Posted: Wed Dec 19, 2012 5:16 pm
by chelman
your question is too general! Please be more specific, what's your specific problem with POTCAR?
Greetings
VASP POTCARs
Posted: Fri Dec 21, 2012 3:18 pm
by cappri
"Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces"
This is the titel of the article
I am Using this INCAR file
# Regular
SYSTEM = Cu-111-h
ISYM = 0
NSW = 1000
EDIFF = 0.1E-4
EDIFFG = -0.01
ENCUT = 340
GGA = RP
LWAVE = .FALSE.
LCHARG = .FALSE.
PREC = Normal
ISMEAR = -1 ; SIGMA = 0.1
ISIF = 0
#IDIPOL = 3
# ISPIN = 2
# Speedup
NPAR = 8
NSIM = 4
IALGO = 48
LPLANE = .TRUE.
LREAL = Auto
# Optiizers
IBRION = 3
POTIM = 0.0
IOPT = 2
MAXMOVE = 0.15
# TIMESTEP = 0.1
# FTIMEMAX = 1.0
# FTIMEDEC = 0.5
# FTIMEINC = 1.1
# FALPHA = 0.1
# FALPHADEC = 0.99
# FNMIN = 5
# ILBFGSMEM = 20
# LGLOBAL = .TRUE.
# INVCURV = 0.01
# LLINEOPT = .FALSE.
FDSTEP = 5E-3
~
"INCAR" 41L, 562C
KPOINTS
Automatic Mesh
0
Monkhorst-Pack
4 4 1
0. 0. 0.
POSCAR.xyz
28
Generated with con2xyz
Cu 1.31168307910108 0.75730057881049 7.49999999999996
Cu 3.93504923730314 0.75730057881049 7.49999999999996
Cu 6.55841539550525 0.75730057881049 7.49999999999996
Cu 2.62336615820211 3.02920231524185 7.49999999999996
Cu 5.24673231640416 3.02920231524185 7.49999999999996
Cu 7.87009847460627 3.02920231524185 7.49999999999996
Cu 3.93504923730316 5.30110405167327 7.49999999999996
Cu 6.55841539550522 5.30110405167327 7.49999999999996
Cu 9.18178155370732 5.30110405167327 7.49999999999996
Cu 7.87009847460625 1.51460115762093 9.64196949869351
Cu 2.62336615820208 1.51460115762093 9.64196949869351
Cu 5.24673231640419 1.51460115762093 9.64196949869351
Cu 9.18178155370730 3.78650289405234 9.64196949869351
Cu 3.93504923730314 3.78650289405234 9.64196949869351
Cu 6.55841539550525 3.78650289405234 9.64196949869351
Cu 10.49346463280833 6.05840463048371 9.64196949869351
Cu 5.24673231640416 6.05840463048371 9.64196949869351
Cu 7.87009847460627 6.05840463048371 9.64196949869351
Cu 0.00000000000944 0.00000000000545 11.78393899738706
Cu 2.62336615820526 0.00000000000545 11.78393899738706
Cu 5.24673231640731 0.00000000000545 11.78393899738706
Cu 1.31168307910735 2.27190173643141 11.78393899738706
Cu 3.93504923730316 2.27190173643141 11.78393899738706
Cu 6.55841539550522 2.27190173643141 11.78393899738706
Cu 2.62336615820838 4.54380347286278 11.78393899738706
Cu 5.24673231640419 4.54380347286278 11.78393899738706
Cu 7.87009847460625 4.54380347286278 11.78393899738706
H 6.55841539550525 3.78650289405234 12.54196949869352
And I am taking POTCAR from potpaw_PBE
but the binding energy is almost positive and if I using the same parameters for Oxygen ad-atom on Copper surface then its much worst. Please guide me on this
VASP POTCARs
Posted: Fri Dec 21, 2012 3:55 pm
by hosfa
And what do you expect to calculate by this INCAR?
VASP POTCARs
Posted: Fri Dec 21, 2012 5:50 pm
by cappri
the total energy of Copper and Hydrogen
VASP POTCARs
Posted: Fri Dec 28, 2012 8:19 am
by M Dave
Can you please tell me how did you specify the positions in POSCAR file? How did you generated this data?
<span class='smallblacktext'>[ Edited Fri Dec 28 2012, 08:19AM ]</span>