mirror of https://gitlab.com/QEF/q-e.git
42 lines
846 B
Plaintext
42 lines
846 B
Plaintext
&control
|
|
calculation='scf',
|
|
tefield=.true.,
|
|
dipfield=.true.,
|
|
/
|
|
&system
|
|
nat=5, ntyp=3,
|
|
ibrav=0, celldm(1)=4.70366666,
|
|
ecutwfc = 30.0
|
|
occupations='smearing', smearing='m-v', degauss=0.03
|
|
|
|
edir=3,
|
|
emaxpos=0.55,
|
|
eopreg=0.06,
|
|
eamp=0,
|
|
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.3
|
|
conv_thr = 1.0d-6
|
|
/
|
|
|
|
ATOMIC_SPECIES
|
|
C 1.0 C.pz-rrkjus.UPF
|
|
O 1.0 O.pz-rrkjus.UPF
|
|
Ni 1.0 Ni.pz-nd-rrkjus.UPF
|
|
|
|
CELL_PARAMETERS alat
|
|
1.00000000 0.00000000 0.00000000
|
|
0.00000000 1.41421356 0.00000000
|
|
0.00000000 0.00000000 9.10000001
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
|
|
C -0.00364039 0.02119538 1.54673745
|
|
O -0.00634860 0.04192428 2.02021975
|
|
Ni 0.48527378 0.00197332 0.97713547
|
|
Ni -0.00049546 0.70236680 0.45417840
|
|
Ni 0.50000000 0.00000000 0.00000000
|
|
|
|
K_POINTS {gamma}
|