LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-26 22:33:48 +01:00
Code Issues Releases Wiki Activity
e187958774
dft_tools/test/plovasp/proj_shell/one_site
History
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
..
IBZKPT Fixed tests to make them runnable with build pytriqs 2016-03-10 12:24:05 +01:00
LOCPROJ Fixed 'proj_shell' test suite 2016-03-24 19:34:29 +01:00
POSCAR Fixed tests to make them runnable with build pytriqs 2016-03-10 12:24:05 +01:00
PROJCAR Fixed tests to make them runnable with build pytriqs 2016-03-10 12:24:05 +01:00
readme.txt Fixed 'proj_shell' test suite 2016-03-24 19:34:29 +01:00

readme.txt 

  A remark on how to get nice test results for a very small k-mesh.

  To reproduce this test one first performs a self-consistent cacluation of SrVO3
with 8x8x8 k-points and then obtains projectors (LOCPROJ) with a non-selfconsistent
calculation for the grid 3x3x3.