Dear all,
Does the VASP write down the CBM and VBM for each ionic step? Actually I want to CBM and VBM values in MD simulations at each ionic step. Any suggestions would be highly appreciable in this regard.
Many thanks in advance!
Regards,
Anoop Kishore
CBM and VBM
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anoop
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CBM and VBM
Last edited by anoop on Wed Oct 30, 2013 6:51 pm, edited 1 time in total.
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admin
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CBM and VBM
VASP give the list of KS-eigenvalues at k-point for each ionic step (please have a look at the lines following E-fermi in OUTCAR. the CBM and VBM are not determined by VASP automatically, but you can determine them from the written data.
Last edited by admin on Thu Nov 07, 2013 11:36 am, edited 1 time in total.
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anoop
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CBM and VBM
Dear Admin,
Many thanks for your reply. I have noticed KS-eigen values at k-point for each ionic step only for the SCF runs not for MD runs. For MD runs only first & last ionic step are written out. Your input in this regard will be highly helpful.
Regards,
Anoop Kishore
Many thanks for your reply. I have noticed KS-eigen values at k-point for each ionic step only for the SCF runs not for MD runs. For MD runs only first & last ionic step are written out. Your input in this regard will be highly helpful.
Regards,
Anoop Kishore
Last edited by anoop on Thu Nov 07, 2013 1:11 pm, edited 1 time in total.
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anoop
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CBM and VBM
hii..Any suggestions related to this are highly appreciable.
Last edited by anoop on Wed Nov 13, 2013 10:59 am, edited 1 time in total.