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2bb45c775c
dft_tools/python/converters/plovasp/examples/srvo3
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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
..
.gitignore Added example on SrVO3 2015-12-01 13:19:24 +01:00
conv_example.py Added example on SrVO3 2015-12-01 13:19:24 +01:00
INCAR Fixed 'proj_shell' test suite 2016-03-24 19:34:29 +01:00
KPOINTS Fixed 'proj_shell' test suite 2016-03-24 19:34:29 +01:00
plo.cfg Added example on SrVO3 2015-12-01 13:19:24 +01:00
POSCAR Added example on SrVO3 2015-12-01 13:19:24 +01:00
POTCAR Added example on SrVO3 2015-12-01 13:19:24 +01:00
run_plovasp.sh Fixed some files in examples 2015-12-01 13:24:58 +01:00