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[求助]
运行pw2wannier90.x报错 已有2人参与
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前两步scf和nscf运行都没有报错，在运行到pw2wannier90.x的时候报了一下这样的错误，请问这是什么原因引起的，我是初学pwscf所以不太懂，看着是K点有问题，但是具体还是不太懂。我是要和wannier90接口计算考虑自旋轨道耦合的能带。 MoS2.scf &CONTROL calculation = 'scf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 starting_magnetization(1) = -1 starting_magnetization(2) = -1 lspinorb=.true., noncolin=.true., / &ELECTRONS startingwfc= 'atomic+random' mixing_beta = 0.3 diagonalization= 'cg' conv_thr = 1.0e-8 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 K_POINTS (automatic) 8 8 1 0 0 0 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 MoS2.nscf &CONTROL calculation = 'nscf', restart_mode='from_scratch', prefix='MoS2', pseudo_dir= '.', outdir= './', wf_collect=.true. verbosity='high' / &SYSTEM ibrav = 0, nat = 3, ntyp = 2, ecutwfc = 50, occupations=smearing smearing=gauss degauss=0.01 lspinorb=.true. noncolin=.true. starting_magnetization(1) = -1 starting_magnetization(2) = -1 nbnd=50 nosym=.true. / &ELECTRONS startingwfc = 'atomic+random' diagonalization= 'cg' mixing_beta = 0.3, conv_thr = 1.0e-10 / ATOMIC_SPECIES Mo 95.94 Mo.UPF S 32.066 S.UPF ATOMIC_POSITIONS crystal Mo 0.6583390847450535 0.3262608922549414 0.6087099909999978 S 0.3250104481274709 0.6595895598725301 0.5563878991328407 S 0.3250104481274709 0.6595895598725301 0.6610320828671620 CELL_PARAMETERS angstrom 3.1603999138000001 0.0000000000000000 0.0000000000000000 -1.5801999569000000 2.7369866114999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 K_POINTS crystal 64 0.00000000 0.00000000 0.00000000 1.562500e-02 0.00000000 0.12500000 0.00000000 1.562500e-02 0.00000000 0.25000000 0.00000000 1.562500e-02 0.00000000 0.37500000 0.00000000 1.562500e-02 0.00000000 0.50000000 0.00000000 1.562500e-02 0.00000000 0.62500000 0.00000000 1.562500e-02 0.00000000 0.75000000 0.00000000 1.562500e-02 0.00000000 0.87500000 0.00000000 1.562500e-02 0.12500000 0.00000000 0.00000000 1.562500e-02 0.12500000 0.12500000 0.00000000 1.562500e-02 0.12500000 0.25000000 0.00000000 1.562500e-02 0.12500000 0.37500000 0.00000000 1.562500e-02 0.12500000 0.50000000 0.00000000 1.562500e-02 0.12500000 0.62500000 0.00000000 1.562500e-02 0.12500000 0.75000000 0.00000000 1.562500e-02 0.12500000 0.87500000 0.00000000 1.562500e-02 0.25000000 0.00000000 0.00000000 1.562500e-02 0.25000000 0.12500000 0.00000000 1.562500e-02 0.25000000 0.25000000 0.00000000 1.562500e-02 0.25000000 0.37500000 0.00000000 1.562500e-02 0.25000000 0.50000000 0.00000000 1.562500e-02 0.25000000 0.62500000 0.00000000 1.562500e-02 0.25000000 0.75000000 0.00000000 1.562500e-02 0.25000000 0.87500000 0.00000000 1.562500e-02 0.37500000 0.00000000 0.00000000 1.562500e-02 0.37500000 0.12500000 0.00000000 1.562500e-02 0.37500000 0.25000000 0.00000000 1.562500e-02 0.37500000 0.37500000 0.00000000 1.562500e-02 0.37500000 0.50000000 0.00000000 1.562500e-02 0.37500000 0.62500000 0.00000000 1.562500e-02 0.37500000 0.75000000 0.00000000 1.562500e-02 0.37500000 0.87500000 0.00000000 1.562500e-02 0.50000000 0.00000000 0.00000000 1.562500e-02 0.50000000 0.12500000 0.00000000 1.562500e-02 0.50000000 0.25000000 0.00000000 1.562500e-02 0.50000000 0.37500000 0.00000000 1.562500e-02 0.50000000 0.50000000 0.00000000 1.562500e-02 0.50000000 0.62500000 0.00000000 1.562500e-02 0.50000000 0.75000000 0.00000000 1.562500e-02 0.50000000 0.87500000 0.00000000 1.562500e-02 0.62500000 0.00000000 0.00000000 1.562500e-02 0.62500000 0.12500000 0.00000000 1.562500e-02 0.62500000 0.25000000 0.00000000 1.562500e-02 0.62500000 0.37500000 0.00000000 1.562500e-02 0.62500000 0.50000000 0.00000000 1.562500e-02 0.62500000 0.62500000 0.00000000 1.562500e-02 0.62500000 0.75000000 0.00000000 1.562500e-02 0.62500000 0.87500000 0.00000000 1.562500e-02 0.75000000 0.00000000 0.00000000 1.562500e-02 0.75000000 0.12500000 0.00000000 1.562500e-02 0.75000000 0.25000000 0.00000000 1.562500e-02 0.75000000 0.37500000 0.00000000 1.562500e-02 0.75000000 0.50000000 0.00000000 1.562500e-02 0.75000000 0.62500000 0.00000000 1.562500e-02 0.75000000 0.75000000 0.00000000 1.562500e-02 0.75000000 0.87500000 0.00000000 1.562500e-02 0.87500000 0.00000000 0.00000000 1.562500e-02 0.87500000 0.12500000 0.00000000 1.562500e-02 0.87500000 0.25000000 0.00000000 1.562500e-02 0.87500000 0.37500000 0.00000000 1.562500e-02 0.87500000 0.50000000 0.00000000 1.562500e-02 0.87500000 0.62500000 0.00000000 1.562500e-02 0.87500000 0.75000000 0.00000000 1.562500e-02 0.87500000 0.87500000 0.00000000 1.562500e-02 下面是报错信息： *** Orbital terms are not computed ----------------------------------- ---------------- *** Write bands ---------------- ----------------------------- *** Plot info is not printed ----------------------------- -------------------- *** Write parity info -------------------- Finding the 32 unkg's per band required for parity signature. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): Error in routine write_parity (1): incorrect number of g-vectors extracted 大家帮忙看看应该怎么修改，谢谢！ |
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7楼2018-11-14 16:02:07
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