Difference between revisions of "Si sc response.inp"
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(Created page with "<pre> &calculation calc_mode = 'GS_RT' / &control sysname = 'Si' / &system iperiodic = 3 al = 10.26d0,10.26d0,10.26d0 isym = 8 crystal_structure = 'diamond' n...") |
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&kgrid | &kgrid | ||
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trans_longi = 'tr' | trans_longi = 'tr' | ||
ae_shape1 = 'impulse' | ae_shape1 = 'impulse' | ||
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epdir_re1 = 0.,0.,1. | epdir_re1 = 0.,0.,1. | ||
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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 /
