mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 13:53:40 +01:00
26 lines
1.4 KiB
Plaintext
26 lines
1.4 KiB
Plaintext
SrVO3
|
|
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
|
|
MODE OF CALC=RELA unit=bohr
|
|
7.261300 7.261300 7.261300 90.000000 90.000000 90.000000
|
|
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
|
|
MULT= 1 ISPLIT= 2
|
|
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
|
|
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000
|
|
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
|
|
MULT= 1 ISPLIT= 2
|
|
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
|
|
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000
|
|
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
|
|
MULT= 3 ISPLIT=-2
|
|
-3: X=0.50000000 Y=0.00000000 Z=0.50000000
|
|
-3: X=0.50000000 Y=0.50000000 Z=0.00000000
|
|
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
|
|
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
-1.0000000 0.0000000 0.0000000
|
|
0 NUMBER OF SYMMETRY OPERATIONS
|