mirror of https://gitlab.com/QEF/q-e.git
21 lines
429 B
Plaintext
21 lines
429 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
tstress=.true.
|
|
/
|
|
&system
|
|
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
|
ecutwfc =12.0, nbnd = 8,
|
|
input_dft='hse', nqx1=2, nqx2=2, nqx3=2,
|
|
exxdiv_treatment='gygi-baldereschi'
|
|
x_gamma_extrapolation = .true.
|
|
/
|
|
&electrons
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.086 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.00 0.00 0.00
|
|
Si 0.25 0.25 0.25
|
|
K_POINTS automatic
|
|
4 4 4 1 1 1
|