mirror of https://gitlab.com/QEF/q-e.git
46 lines
1.3 KiB
Plaintext
46 lines
1.3 KiB
Plaintext
&control
|
|
calculation='scf',
|
|
restart_mode='from_scratch',
|
|
pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/',
|
|
outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
|
|
prefix='SiO2',
|
|
verbosity = 'high',
|
|
wf_collect=.true.,
|
|
&end
|
|
&system
|
|
ibrav = 4 ,
|
|
celldm(1)=9.28630318961333,
|
|
celldm(3)=1.10010,
|
|
nat = 9 ,
|
|
ntyp = 3 ,
|
|
nspin=1,
|
|
ecutwfc = 20.0,
|
|
ecutrho = 150.0,
|
|
nbnd=30,
|
|
smearing='mp',
|
|
occupations='smearing',
|
|
degauss=0.03,
|
|
&end
|
|
&electrons
|
|
diagonalization='david',
|
|
conv_thr = 1.d-9,
|
|
mixing_mode = 'plain',
|
|
mixing_beta = 0.3,
|
|
&end
|
|
ATOMIC_SPECIES
|
|
Sih 28.086 Si_PBE_USPP.UPF
|
|
Si 28.086 Si_PBE_USPP.UPF
|
|
O 15.9994 O_PBE_USPP.UPF
|
|
ATOMIC_POSITIONS crystal
|
|
Sih 0.47000000000000 0.000000000000 0.00000000000000
|
|
Si 0.00000000000000 0.47000000000000 0.6666666666666666
|
|
Si -0.47000000000000 -0.47000000000000 0.333333333333333
|
|
O 0.4131000000000000 0.267700000000000 0.11890000000000
|
|
O 0.267700000000000 0.4131000000000000 .54776666666666666666
|
|
O -0.267700000000000 0.1454000000000000 .78556666666666666666
|
|
O -0.4131000000000000 -0.1454000000000000 .21443333333333333333
|
|
O -0.1454000000000000 -0.4131000000000000 .45223333333333333333
|
|
O 0.1454000000000000 -0.267700000000000 -0.11890000000000
|
|
K_POINTS automatic
|
|
2 2 2 0 0 0
|