mirror of https://github.com/abinit/abinit.git
65 lines
2.6 KiB
Plaintext
65 lines
2.6 KiB
Plaintext
#SLAB ending TiO2 double layer
|
|
# N=9
|
|
# paralelectric configuration
|
|
#Supercell and atoms
|
|
|
|
acell 4.0 4.0 28.0 Angstrom
|
|
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349730E+00
|
|
3.7794522658E+00 3.7794522658E+00 -3.2803418097E+00
|
|
0.0000000000E+00 3.7794522658E+00 -3.6627278067E+00
|
|
3.7794522658E+00 0.0000000000E+00 6.5250113947E-01
|
|
0.0000000000E+00 3.7794522658E+00 -1.0555036964E-01
|
|
3.7794522658E+00 3.7794522658E+00 3.2682166278E-01
|
|
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
|
|
3.7794522658E+00 3.7794522658E+00 4.0167907030E+00
|
|
3.7794522658E+00 0.0000000000E+00 7.7541444349E+00
|
|
0.0000000000E+00 3.7794522658E+00 7.6664087705E+00
|
|
3.7794522658E+00 3.7794522658E+00 7.7182324796E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
|
|
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
|
|
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
|
|
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
|
|
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
|
|
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
|
|
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
|
|
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
|
|
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
|
|
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
|
|
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
|
|
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
|
|
3.7794522658E+00 3.7794522658E+00 3.3515959935E+01
|
|
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
|
|
|
|
ntypat 3
|
|
|
|
znucl 56 22 8
|
|
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 3 3 2
|
|
natom 29
|
|
nband 120
|
|
|
|
#electronic structure
|
|
ecut 15.0
|
|
pawecutdg 30.0
|
|
|
|
occopt 7
|
|
tsmear 0.04
|
|
|
|
nstep 18
|
|
ngkpt 4 4 1
|
|
kptopt 3
|
|
tolwfr 1.0d-22
|
|
|
|
prtden 0
|
|
rfphon 1
|
|
irdwfk 1
|
|
rfatpol 1 1
|
|
rfdir 0 0 1
|
|
nqpt 1
|
|
qpt 0.0 0.25 0.0
|
|
|
|
timopt -2
|