The "information� in the MD caculations

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


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fegg7502

The "information� in the MD caculations

#1 Post by fegg7502 » Thu Oct 23, 2008 1:35 am

When I did MD calculations with VASP, I meet some problems. I got the following:
RMM: 13 -0.342857513085E+03 -0.33019E-04 -0.96752E-06 218 0.271E-03
4 T= 3809. E= -.30950592E+03 F= -.34285751E+03 E0= -.34285751E+03 EK= 0.315
13E+02 SP= 0.18E+00 SK= 0.17E+01
Information: wavefunction orthogonal band 158 0.8706
Information: wavefunction orthogonal band 159 0.8611
Information: wavefunction orthogonal band 162 0.8482
Information: wavefunction orthogonal band 159 0.8833
Information: wavefunction orthogonal band 160 0.7895
Information: wavefunction orthogonal band 161 0.8721
Information: wavefunction orthogonal band 162 0.8813
bond charge predicted
prediction of wavefunctions
Could you please help me out in resolving it?
The main parameters in my INCAR FILE is:
POTIM = 3.0
TEBEG = 353
TEEND = 1103
NSW = 100
Thanks a lot.
Last edited by fegg7502 on Thu Oct 23, 2008 1:35 am, edited 1 time in total.

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The "information� in the MD caculations

#2 Post by admin » Thu Oct 23, 2008 12:28 pm

the message indicates that bands have crossed during the scf procedure, which causes difficulties in the
extrapolation of the wave functions and charge densities.
these errors occur after the 4th ionic step.
Most probably, the ionic step widths are too large (due to the elevated temperature) to make a reasonable prediction of the wavefunctions and the charges for the next step.
You could check this from the information about the atoms' positions (and forces) which are given at the end of each ionic step in OUTCAR
Last edited by admin on Thu Oct 23, 2008 12:28 pm, edited 1 time in total.

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