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¿´ÍøÉϵÄÀý×Ó¼ÆËãsiÕý³£³öÏÖ¡°highest occupied, lowest unoccupied level¡±£¬ÎÒ¼ÆËãµÄgeȴûÓгöÏÖ¡£
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CODE:
&control
calculation='scf', disk_io='low', prefix='pwscf',
pseudo_dir='./', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-5
/
&system
ibrav= 0,
nat= 2, ntyp= 1,
occupations = 'smearing', smearing = 'gauss', degauss = 0.01
ecutwfc= 50, ecutrho = 500,
input_dft='hse'
exxdiv_treatment = 'gygi-baldereschi'
ecutvcut = 0.7
x_gamma_extrapolation = .true.
nqx1=8, nqx2=8, nqx3=8,
nosym=.true.
nosym_evc=.true.
noinv=.true.
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-9
mixing_mode = 'plain'
mixing_beta = 0.8d0
diagonalization = 'david'
/
&ions
ion_dynamics='bfgs'
/
&cell
press_conv_thr=0.1
/
atomic_species
ge 72.630 ge.pbe-v1.4.uspp.1.0.0.upf
atomic_positions (crystal)
ge 0.000000000 0.000000000 0.000000000
ge 0.250000000 0.250000000 0.250000000
k_points {automatic}
8 8 8 0 0 0
cell_parameters (angstrom)
2.877262414 2.877262414 0.000000000
0.000000000 2.877262414 2.877262414
2.877262414 0.000000000 2.877262414
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Ge_hse_scf.inp
2020-08-02 18:45:02, 1.1 K
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2020-08-02 18:48:42, 1.39 M
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2024-05-27
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