mirror of https://gitlab.com/QEF/q-e.git
29 lines
741 B
Plaintext
29 lines
741 B
Plaintext
&control
|
|
calculation='scf'
|
|
tstress=.true.
|
|
/
|
|
&system
|
|
ibrav=2, celldm(1) =7.50,
|
|
nat=1, ntyp=1,
|
|
ecutwfc =15.0,
|
|
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
|
|
/
|
|
&electrons
|
|
/
|
|
ATOMIC_SPECIES
|
|
Al 26.98 Al.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.00 0.00 0.00
|
|
K_POINTS
|
|
10
|
|
0.1250000 0.1250000 0.1250000 1.00
|
|
0.1250000 0.1250000 0.3750000 3.00
|
|
0.1250000 0.1250000 0.6250000 3.00
|
|
0.1250000 0.1250000 0.8750000 3.00
|
|
0.1250000 0.3750000 0.3750000 3.00
|
|
0.1250000 0.3750000 0.6250000 6.00
|
|
0.1250000 0.3750000 0.8750000 6.00
|
|
0.1250000 0.6250000 0.6250000 3.00
|
|
0.3750000 0.3750000 0.3750000 1.00
|
|
0.3750000 0.3750000 0.6250000 3.00
|