LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-15 02:23:49 +01:00
Code Issues Releases Wiki Activity
9782be2c93
dft_tools/python/converters/plovasp/examples/srvo3/KPOINTS

5 lines
38 B
Plaintext
Raw Normal View History

Added example on SrVO3
2015-12-01 13:19:24 +01:00
Automatic kpoint scheme
0
Gamma
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 19:25:34 +01:00
3 3 3
Reference in New Issue Copy Permalink