Give me your help
Posted: Wed Jan 09, 2008 3:35 pm
I want to calculate amorphous SiO2 by using vasp.
But I have two problems.
one problem is I'm not sure that INCAR is correct.
my INCAR is
IALGO = 48
ISMEAR = 1
SIGMA = 0.050
LREAL = .T.
PREC = High
ISTART = 0
ENCUT = 700
LWAVE = .FALSE.
LCHARGE = .FALSE.
LVTOT = .FALSE.
NPAR = 1
LPLANE = .TRUE.
NSW = 200
ISIF = 5
IBRION = 2
NFREE = 10
POTIM = 0.01
The other problem is calculation is not finished.
I found this
Finite differences progress:
Degree of freedom: 1/102
Displacement: 1/ 2
Total: 1/204
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 0.110852058738E+03 0.11085E+03 -
RMM: 2 0.110851781123E+03 -0.27761E-03 -
RMM: 3 0.110851699187E+03 -0.81936E-04 -
Finite differences progress:
Degree of freedom: 1/102
Displacement: 2/ 2
Total: 2/204
calculation is still running.
Please help me, what am I supposed to do?
But I have two problems.
one problem is I'm not sure that INCAR is correct.
my INCAR is
IALGO = 48
ISMEAR = 1
SIGMA = 0.050
LREAL = .T.
PREC = High
ISTART = 0
ENCUT = 700
LWAVE = .FALSE.
LCHARGE = .FALSE.
LVTOT = .FALSE.
NPAR = 1
LPLANE = .TRUE.
NSW = 200
ISIF = 5
IBRION = 2
NFREE = 10
POTIM = 0.01
The other problem is calculation is not finished.
I found this
Finite differences progress:
Degree of freedom: 1/102
Displacement: 1/ 2
Total: 1/204
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 0.110852058738E+03 0.11085E+03 -
RMM: 2 0.110851781123E+03 -0.27761E-03 -
RMM: 3 0.110851699187E+03 -0.81936E-04 -
Finite differences progress:
Degree of freedom: 1/102
Displacement: 2/ 2
Total: 2/204
calculation is still running.
Please help me, what am I supposed to do?