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4 Commits

Author SHA1 Message Date
Oleg E. Peil
e8dff08fcf Added a possibility to read EFERMI from LOCPROJ
Noramlly, the Fermi energy is read from DOSCAR. However, this does
not work in case of a self-consistent calculation in which DOSCAR
is not written between iterations. One of the options is
to modify slightly the output to LOCPROJ and add EFERMI to the
first line.
2015-12-18 17:45:12 +01:00
Oleg E. Peil
41b3b63744 Modified input of eigenvalues and Fermi weights
In the new version of VASP LOCPROJ contains the eigenvalues and
Fermi weights. Also, during a charge self-consistency calculation
the file EIGENVAL is not written at intermediate iterations. It is,
thus, preferential to use LOCPROJ to get the named data.
At the moment, EIGENVAL will still be used if it is complete but
in the future this dependence should be removed completely.
2015-12-11 10:54:51 +01:00
Oleg E. Peil
921bba0c1a Added a spin factor to density matrix in 'elstruct.py' 2015-12-01 11:18:44 +01:00
Oleg E. Peil
0d65f38a61 Moved PLOVasp files to converters/plovasp 2015-11-27 10:48:15 +01:00