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小莫2016

新虫 (小有名气)

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虫号: 4953995
注册: 2016-08-29

[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

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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