Difference between revisions of "Si sc response.inp"

Latest revision as of 11:29, 27 October 2017

&calculation
  calc_mode = 'GS_RT'
/

&control
  sysname = 'Si'
/

&system
  iperiodic = 3
  al = 10.26d0,10.26d0,10.26d0
  isym = 8 
  crystal_structure = 'diamond'
  nstate = 32
  nelec = 32
  nelem = 1
  natom = 8
/


&pseudo
  iZatom(1)=14
  pseudo_file(1) = './Si_rps.dat'
  Lloc_ps(1)=2
/

&functional
  xc ='BJ_PW'
  cval = 1d0
/

&rgrid
  num_rgrid = 12,12,12
/

&kgrid
  num_kgrid = 8,8,8
/

&tgrid
 nt=3000
 dt=0.16  
/

&propagation
  propagator='etrs'
/

&scf
  ncg = 5
  nscf = 120
/

&emfield
  trans_longi = 'tr'
  ae_shape1 = 'impulse'
  epdir_re1 = 0.,0.,1.
/

&analysis
 nenergy=1000
 de=0.001
/

&atomic_red_coor
	'Si'	.0	.0	.0	1
	'Si'	.25	.25	.25	1
	'Si'	.5	.0	.5	1
	'Si'	.0	.5	.5	1
	'Si'	.5	.5	.0	1
	'Si'	.75	.25	.75	1
	'Si'	.25	.75	.75	1
	'Si'	.75	.75	.25	1
	/