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
e35c6fd5c0
Fixed some files in examples
...
Scripts 'run_plovasp.sh' have been replaced by a template in which
the path must be set by the user.
Also, .gitignore has been added to example 'lunio3'.
2015-12-01 13:24:58 +01:00
Oleg E. Peil
22da0dae4a
Added example on SrVO3
2015-12-01 13:19:24 +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
3620784798
Replaced R- and C-TRANSFORM with TRANSFORM option
...
Also, some tests were modified accordingly.
2015-11-30 20:24:34 +01:00
Oleg E. Peil
f0fae2b10a
Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
Oleg E. Peil
3ccb047329
Fixed example 'simple' and corresponding tests
...
The calculation of the example was redone to generate LOCPROJ
in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +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
46b3dd0667
Renamed module 'c/vasp' to 'c/plovasp'
2015-11-27 10:52:07 +01:00
Oleg E. Peil
0d65f38a61
Moved PLOVasp files to converters/plovasp
2015-11-27 10:48:15 +01:00
