3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
Commit Graph

7 Commits

Author SHA1 Message Date
Oleg E. Peil
bda2e5e2a3 Added copyright disclaimers to PLOVasp sources 2016-02-01 14:06:41 +01:00
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
34bc2b6225 Modified LOCPROJ parser to conform to new format
The format of LOCPROJ has been modified again (in VASP 5.4.2
build from Dec 02, 2015).
Now, there is an additional line before each projector block
providing the spin, k-, and band indices, as well as
eigenvalues and Fermi weights.
2015-12-04 12:08:33 +01:00
Oleg E. Peil
1bfacd3883 Fixed the input of f-state projectors from LOCPROJ 2015-12-03 14:19:08 +01:00
Oleg E. Peil
1fd2a1af6a Added a parser for the new LOCPROJ (VASP >= 5.4.2) 2015-11-27 15:38:51 +01:00
Oleg E. Peil
0d65f38a61 Moved PLOVasp files to converters/plovasp 2015-11-27 10:48:15 +01:00