mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
46 lines
1.5 KiB
Plaintext
46 lines
1.5 KiB
Plaintext
|
tasks
|
||
|
|
0
|
||
|
|
820
|
||
|
|
|
||
|
|
ngridk
|
||
|
|
4 4 4
|
||
|
|
|
||
|
|
! Path for species files
|
||
|
|
sppath
|
||
|
|
'/home/elk-6.2.8/species/'
|
||
|
|
|
||
|
|
! Maximum length for G+k vectors
|
||
|
|
rgkmax
|
||
|
|
7.0
|
||
|
|
|
||
|
|
plot1d
|
||
|
|
2 10
|
||
|
|
0.00000000 0.00000000 0.00000000 !Gamma
|
||
|
|
0.50000000 0.00000000 0.00000000 !X
|
||
|
|
|
||
|
|
avec
|
||
|
|
7.260500000 0.000000000 0.000000000
|
||
|
|
0.000000000 7.260500000 0.000000000
|
||
|
|
0.000000000 0.000000000 7.260500000
|
||
|
|
|
||
|
|
atoms
|
||
|
|
3 : nspecies
|
||
|
|
'Sr.in' : spfname
|
||
|
|
1 : natoms; atposl, bfcmt below
|
||
|
|
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||
|
|
'V.in' : spfname
|
||
|
|
1 : natoms; atposl, bfcmt below
|
||
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
'O.in' : spfname
|
||
|
|
3 : natoms; atposl, bfcmt below
|
||
|
|
0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!Wannier projectors
|
||
|
|
wanproj !projector flag
|
||
|
|
1 !number of projectors - next 3 lines are repeated for each projector
|
||
|
|
2 2 3 !species, l, reduced max lm (rlmmax) value
|
||
|
|
7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
|
||
|
|
-0.294 0.27562 ![-8.0, 7.5] eV t2g correlated energy window
|