dft_tools/readme.txt at e18795877499a34783bab757df99c0ce79100e6a - dft_tools - IRSAMC git-repository

LCPQ/dft_tools

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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

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   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.