DYNMAT - only completes 1 ionic iteration

Vasp transition state theory tools

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marinok
Posts: 2
Joined: Mon Mar 19, 2007 7:09 pm

DYNMAT - only completes 1 ionic iteration

Post by marinok »

I am trying to calculate frequencies for 9 degrees of freedom, so I set NSW = 10 in the INCAR. My DISPLACECAR file is read (according to the OUTCAR file), but I end up with only one ionic iteration in my OSZICAR file. Do you know what I could be doing wrong?
Thanks

Here is my INCAR file:
ISTART = 1
ICHARG = 0
ENCUT = 350
PREC = high
ISPIN = 2
LREAL = .FALSE
ISMEAR = 1
SIGMA = 0.2
NELMIN = 2
EDIFF = 1E-8
EDIFFG = -0.01
NSW = 10
ISYM = 0
IBRION = 3
ISIF = 2
POTIM = 0.00
ICHAIN = 1
LCHARG = .FALSE
IALGO = 48

The first 15 lines of my DISPLACECAR, which contains the 9 DOF I am trying to calculate frequencies for:
0.02 0.02 0.02 1 3.24302535022087
0 0 0 2 5.63520673327259
0 0 0 3 5.63520673327259
0 0 0 4 7.25581864870804
0.02 0.02 0.02 5 3.24302535022087
0 0 0 6 5.63520673327259
0 0 0 7 5.63520673327259
0 0 0 8 7.25581864870804
0.02 0.02 0.02 9 3.51599838195337
0 0 0 10 4.99166679115114
0 0 0 11 5.80881112929954
0 0 0 12 6.82893660660087
0 0 0 13 3.51599838195337
0 0 0 14 4.99166679115114
0 0 0 15 5.80881112929954
graeme
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Post by graeme »

Try setting EDIFFG to a very small value (1e-6 for example). If your minimum has a force below your stopping criteria of 0.01 eV/Ang, vasp will think it is converged and quit.
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