Hello
I am a new VASP user. I am using vasp.5.2.12. I try to optimise a bulk structure having Al, Ca,O and I have chosen the following options.
Pseudo potentials: PAW
XC: GGA-PE
PREC = High
I did optimisation [ both ionic positions and cell] in this structuree
Optimisation gave me a deviation of 0.9 Ang from the expt or initial. Can any one comment on this?
INCAR
SYSTEM = C12A7_2O geometry optimisation
Start parameter for this run
ISTART = 0
ICHARGE = 2
INIWAV = 1
Electronic and Ionic Relaxation
PREC = High
NSW = 100
IBRION = 2
POTIM = 0.5
EDIFFG = -0.04
NELM = 40
NELMIN = 2
EDIF = 10E-4
ISIF = 3
ISPIN = 1
GGA = PE
DOS related values
ISMEAR = 0 ; SIGMA = 0.1
POSCAR
C127A_2O
1.000 ! universal scaling parameters
11.98748 0.000000 0.000000 ! lattice vector a
0.000000 11.98748 0.000000 ! lattice vector b
0.000000 0.000000 11.98748 ! lattice vector c
24 28 66 ! number of atoms: 24 Ca atoms: 28 Al atoms: 66 O atoms in the same order
cart ! positions in cartesian coordinates
X X X
KPOINTS
K-Points ! Comment
0 ! 0=automatic generation of k-points
Monkhorst Pack ! M use Monkhorst Pack
2 2 2 ! grid 2x2x2
0 0 0 ! shift (usually 0 0 0)
Can anyone comment on this please?
regards
Kugan75
VASP Optimisation
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kugan75
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VASP Optimisation
Last edited by kugan75 on Sat Feb 04, 2012 9:47 pm, edited 1 time in total.
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Danny
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VASP Optimisation
Do you have a proble with the result you obtain? If so, then what is the question you wish to ask?
Danny
Danny
Last edited by Danny on Wed Feb 08, 2012 4:24 pm, edited 1 time in total.