mirror of https://gitlab.com/QEF/q-e.git
23 lines
378 B
Plaintext
23 lines
378 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
/
|
|
&system
|
|
ibrav= 2,
|
|
celldm(1) =26.0,
|
|
nat= 1, ntyp= 1,
|
|
ecutwfc=25
|
|
nbnd=9
|
|
occupations='from_input'
|
|
/
|
|
&electrons
|
|
conv_thr = 1.0d-6
|
|
tqr=.true.
|
|
/
|
|
ATOMIC_SPECIES
|
|
Cu 1.000 Cu.pbe-kjpaw.UPF
|
|
ATOMIC_POSITIONS {alat}
|
|
Cu 0.0 0.0 0.0
|
|
K_POINTS {gamma}
|
|
OCCUPATIONS
|
|
2.0 2.0 2.0 2.0 2.0 1.0 0.0 0.0 0.0
|