7 Commits

Author	SHA1	Message	Date
Oleg E. Peil	2bb45c775c	Fixed 'proj_shell' test suite ... This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.	2016-03-24 19:34:29 +01:00
Oleg E. Peil	a347360302	Cleaned up example 'simple'	2016-03-24 18:02:58 +01:00
Oleg E. Peil	2e1633c037	Added an example of Ce HF calculation	2015-12-18 17:51:26 +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 Scripts 'run_plovasp.sh' have been replaced by a template in which the path must be set by the user.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	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	0d65f38a61	Moved PLOVasp files to converters/plovasp	2015-11-27 10:48:15 +01:00