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[求助]
请问使用EPW的虫友，在计算epw3.in时参数错误，请帮忙解答
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错误报告说我试图分配已经分配的变量“tau” 错误报告： At line 231 of file ephwann_shuffle.f90 Fortran runtime error: Attempting to allocate already allocated variable 'tau' Error termination. Backtrace: #0 0x7f8de11f9ed7 in ??? #1 0x7f8de11faa75 in ??? #2 0x7f8de11fae47 in ??? #3 0x557f17017a58 in ephwann_shuffle_ at /home/sunxiaomo/下载/qe6.1/qe-6.1/EPW/src/ephwann_shuffle.f90:231 #4 0x557f17005dae in elphon_shuffle_wrap_ at /home/sunxiaomo/下载/qe6.1/qe-6.1/EPW/src/elphon_shuffle_wrap.f90:766 #5 0x557f16fdea64 in epw at /home/sunxiaomo/下载/qe6.1/qe-6.1/EPW/src/epw.f90:153 #6 0x557f16fde41e in main at /home/sunxiaomo/下载/qe6.1/qe-6.1/EPW/src/epw.f90:23 问题在于当设置 epwread = .true.时就会报错，设置成 epwread = .false.时就没问题。这是什么原因？ 输入文件： -- &inputepw prefix = 'Al' amass(1) = 26.98 outdir ='./' iverbosity = 0 elph = .true. epbwrite = .false. epbread = .true. epwwrite = .false. epwread = .true. efermi_read = .true. fermi_energy = 7.934874 nbndsub = 6 nbndskip = 0 wannierize = .false. num_iter = 300 iprint = 2 dis_win_max = 15 dis_froz_max= 9 proj(1)='random' ! proj(1) = 'f=0,0,0:l=-3' !elinterp = .true. !phinterp = .true. !tshuffle2 = .true. !tphases = .false. elecselfen = .true. phonselfen = .false. a2f = .false. specfun = .true. wmin_specfun = -13 wmax_specfun = 12 nw_specfun = 500 parallel_k = .true. parallel_q = .false. fsthick = 1.36056981 ! eV eptemp = 300 ! K (same as PRB 76, 165108) degaussw = 0.03 ! eV dvscf_dir = '../phonons/save' filukk = './Al.ukk' !filqf = 'meshes/path.dat' nqf1 = 18 nqf2 = 18 nqf3 = 18 nkf1 = 50 nkf2 = 50 nkf3 = 50 nk1 = 6 nk2 = 6 nk3 = 6 nq1 = 6 nq2 = 6 nq3 = 6 / 16 cartesian 0.0000000 0.0000000 0.0000000 0.0092593 -0.1666667 0.1666667 -0.1666667 0.0740741 -0.3333333 0.3333333 -0.3333333 0.0740741 0.5000000 -0.5000000 0.5000000 0.0370370 0.0000000 0.3333333 0.0000000 0.0555556 -0.1666667 0.5000000 -0.1666667 0.2222222 0.6666667 -0.3333333 0.6666667 0.2222222 0.5000000 -0.1666667 0.5000000 0.2222222 0.3333333 0.0000000 0.3333333 0.1111111 0.0000000 0.6666667 0.0000000 0.0555556 0.8333333 -0.1666667 0.8333333 0.2222222 0.6666667 0.0000000 0.6666667 0.1111111 0.0000000 -1.0000000 0.0000000 0.0277778 0.6666667 -0.3333333 1.0000000 0.2222222 0.5000000 -0.1666667 0.8333333 0.2222222 -0.3333333 -1.0000000 0.0000000 0.1111111 |
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3楼2018-01-16 12:38:25
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