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Removing a Specific electron
Posted: Tue Sep 27, 2011 3:29 pm
by kmkumar
Dear All
Does any one know is it possible to remove an electron from a specific occupied band in VASP and continue the calculation thereafter.
If so please let me know.
Removing a Specific electron
Posted: Wed Sep 28, 2011 1:41 pm
by Danny
no, you can not.
Removing a Specific electron
Posted: Wed Sep 28, 2011 3:33 pm
by kmkumar
How about the FERDO/FERWE tag. It says that we can fix the occupation, but i do not know how it should be used.. Any help
Removing a Specific electron
Posted: Thu Sep 29, 2011 4:05 pm
by admin
With FERWE/FERDO you can fix the occupancy of bands. Here is an example for one k-point:
SYSTEM = C atom
ISPIN = 2
NBANDS = 8
ISMEAR = -2 (for input of occupancies from INCAR)
LDIAG = F (keeps the ordering of eigenstates fixed)
FERWE = 3*1 1 0 3*0
FERDO = 3*1 0 1 3*0
Cf. also discussions in another threads.
Removing a Specific electron
Posted: Thu Sep 29, 2011 4:08 pm
by kmkumar
I do checked other discussions. Could you please point me to the example of how to use this tag (or understanding its usage). The link you provided in the previous discussion doesn't seem valid.
Removing a Specific electron
Posted: Thu Sep 29, 2011 5:43 pm
by admin
Used are 8 bands, spin polarized calculation, alpha electrons occupy four depest bands (FERWE = 11110000), in beta bands one electron is excited (FERDO=11101000). Do the calculation and check the OUTCAR.