mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 05:43:40 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
14 lines
344 B
Plaintext
14 lines
344 B
Plaintext
SrVO3
|
|
3.841
|
|
1.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 1.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 1.0000000000000000
|
|
Sr V O
|
|
1 1 3
|
|
Direct
|
|
0.5 0.5 0.5
|
|
0.0 0.0 0.0
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|