mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
12 lines
679 B
Plaintext
12 lines
679 B
Plaintext
|
Title
|
||
|
|
F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m
|
||
|
|
MODE OF CALC=RELA unit=bohr
|
||
|
|
9.750000 9.750000 9.750000 90.000000 90.000000 90.000000
|
||
|
|
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
|
||
|
|
MULT= 1 ISPLIT= 2
|
||
|
|
Ce NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 58.0
|
||
|
|
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
||
|
|
0.0000000 1.0000000 0.0000000
|
||
|
|
0.0000000 0.0000000 1.0000000
|
||
|
|
0 NUMBER OF SYMMETRY OPERATIONS
|