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[求助]
用electron_phonon = 'epa'运行ph.x，报错了请问怎么解决谢谢 已有1人参与
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这是我的ph.in PbSnSe &inputph prefix = 'PbSnSe' outdir = '../tmp/' reduce_io = .false. tr2_ph = 1.0d-14 trans = .true. fildyn = 'PbSnSe.dyn' fildvscf = 'dvscf' electron_phonon = 'epa' ldisp = .true. epsil = .true. nq1 = 6 nq2 = 6 nq3 = 1 这是ph.out里面报错的信息 negative rho (up, down): 1.652E-02 0.000E+00 Reading collected, re-writing distributed wavefunctions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (1): Electron-phonon only for metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (1): Electron-phonon only for metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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2楼2023-08-15 01:02:51