Give me your help

Problems running VASP: crashes, internal errors, "wrong" results.


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matylove

Give me your help

#1 Post by matylove » 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?
Last edited by matylove on Wed Jan 09, 2008 3:35 pm, edited 1 time in total.

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Give me your help

#2 Post by admin » Mon Jan 28, 2008 9:21 am

the details of INCAR depend on what you want to calcualte, of course, but it makes no sense to set NFREE=10 and IBRION=2 simultaneously.
concerning your second question: you have to wait until all 204 displacements have been calculated, this may take some time.
Last edited by admin on Mon Jan 28, 2008 9:21 am, edited 1 time in total.

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