3
0
mirror of https://github.com/triqs/dft_tools synced 2024-10-31 19:23:45 +01:00
dft_tools/test/python/elk/elk_convert/GEOMETRY.OUT

39 lines
1.5 KiB
Plaintext
Raw Permalink Normal View History

scale
1.0
scale1
1.0
scale2
1.0
scale3
1.0
avec
7.888832000 7.888832000 0.000000000
7.888832000 -7.888832000 0.000000000
7.888832000 0.000000000 7.888832000
atoms
4 : nspecies
'O.in' : spfname
6 : natoms; atpos, bfcmt below
-0.23551000 -0.23551000 0.47102000 0.00000000 0.00000000 0.00000000
0.23551000 0.23551000 -0.47102000 0.00000000 0.00000000 0.00000000
0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
-0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
0.23551000 -0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
-0.23551000 0.23551000 0.00000000 0.00000000 0.00000000 0.00000000
'Ba.in' : spfname
2 : natoms; atpos, bfcmt below
0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
-0.25000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
'Ir.in' : spfname
1 : natoms; atpos, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'Y.in' : spfname
1 : natoms; atpos, bfcmt below
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000