mirror of https://gitlab.com/QEF/q-e.git
26 lines
525 B
Plaintext
26 lines
525 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
tprnfor=.true.
|
|
tstress=.true.
|
|
/
|
|
&system
|
|
ibrav= 1, celldm(1)= 7.85,
|
|
nat= 4, ntyp= 1,
|
|
ecutwfc= 30.0, ecutrho= 250.0,
|
|
occupations='smearing', smearing='mp', degauss=0.02,
|
|
lda_plus_U = .true., Hubbard_U(1) = 4.4,
|
|
/
|
|
&electrons
|
|
mixing_beta= 0.7,
|
|
conv_thr= 1.d-9
|
|
/
|
|
ATOMIC_SPECIES
|
|
Au 196.966 Au.pz-rrkjus_aewfc.UPF
|
|
ATOMIC_POSITIONS {crystal}
|
|
Au 0.04 0.00 0.00
|
|
Au 0.00 0.50 0.50
|
|
Au 0.50 0.00 0.50
|
|
Au 0.50 0.50 0.00
|
|
K_POINTS {automatic}
|
|
4 4 4 1 1 1
|