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Qualiazero

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[交流] 请问使用hse计算scf结果里不出现带隙相关参数可能是什么原因?

单ge的结晶,输入文件和输出文件已上传
看网上的例子计算si正常出现“highest occupied, lowest unoccupied level”,我计算的ge却没有出现。
请问可能是哪里参数设置有误导致无法出现带隙?
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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  • 附件 1 : 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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Qualiazero

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有人吗
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