I have got a problem in a AIMD run for a 57 nions supercell with a vacuum layer. It is up to my compilation or input file?
The job quit after the first loop and the stdout read like below:
...
1T = NaN E= NaN F= -.4760809E+03 E0=-0.476E+03 EK= NaN SP = 0 SK=NaN
Bond charge predicted
RSPHER: internal ERROR: 20 -7 7 1
RSPHER: internal ERROR: 19 -7 7 1
...
And the INCAR as below:
EDIFF = 1E-3
NSW=100
ISYM = 0
LREAL = A
ISMEAR = 0
SIGMA = 0.05
ALGO = Fast
POTIM = 2
ISPIN = 1
VOSKOWN = 1
NPAR =6
TEIN = 200
TEBEG = 500
TEEND = 500
LWAVE = F
SMASS = 1
<span class='smallblacktext'>[ Edited ]</span>
RSPHER: internal ERROR from AIMD with VASP
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cenwanglai
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RSPHER: internal ERROR from AIMD with VASP
Last edited by cenwanglai on Fri Apr 19, 2013 3:00 am, edited 1 time in total.
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cenwanglai
- Newbie
- Posts: 16
- Joined: Mon Jan 18, 2010 12:35 pm
- License Nr.: 1148
- Location: Hangzhou City, Zhejiang Province, P.R.China
RSPHER: internal ERROR from AIMD with VASP
With the same INCAR, I have try a test AIMD run with a single SO2 molecule in a cubic box. That run is OK.
Last edited by cenwanglai on Fri Apr 19, 2013 3:03 am, edited 1 time in total.