I have meet a problem with a LELF = T run that after the electron steps were converged, the job was keeping running for a absolutely abnormal long period. So I have to kill the job.
after that, the output files list contains CHG CHGCAR WAVCAR OUTCAR OSIZCAR as usual. But with empty DOSCAR , ELFCAR, CONTCAR, EIGENVAL,XDATCAR and vasprunxml.
cp scf/* elf/
INCAR was revised as below:
ICHARG = 11
LELF = T
LWAVE = F
The system is a slab with 81 atoms including 27 CeO2 unit.PAW+U was considerated.
I have tested ELF run with a SO2 molecule in a box. This work could be finshid successfully.
My questions are :
ELF could be calculated within a ICHARG = 11 Non-scf run?
Are there any suggestions for my system to run the ELF calculation?
Thanks!
Could ELF be calculated at ICHARG = 11 after a as-converged static SCF sun?
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cenwanglai
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Could ELF be calculated at ICHARG = 11 after a as-converged static SCF sun?
Last edited by cenwanglai on Tue Dec 14, 2010 7:51 am, edited 1 time in total.
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support_vasp
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Re: Could ELF be calculated at ICHARG = 11 after a as-converged static SCF sun?
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