mirror of https://gitlab.com/QEF/q-e.git
30 lines
532 B
Plaintext
30 lines
532 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
title = 'TDDFPT-EELS Example Si (NC PP)'
|
|
restart_mode='from_scratch',
|
|
outdir='./out',
|
|
prefix='Si'
|
|
/
|
|
&system
|
|
ibrav = 2,
|
|
celldm(1) = 10.263048,
|
|
nat = 2,
|
|
ntyp = 1,
|
|
ecutwfc = 16.0,
|
|
nosym=.false.
|
|
noinv=.false.
|
|
/
|
|
&electrons
|
|
diagonalization='david'
|
|
mixing_mode = 'plain'
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-10
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.08 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS
|
|
Si 0.00 0.00 0.00
|
|
Si 0.25 0.25 0.25
|
|
K_POINTS {automatic}
|
|
3 3 3 1 1 1
|