Dear experts, I have encountered an error to call off the job when doing a pw2bgw.x calculation after a band structure calculation. I intend to do a GW calculation by using berkeleyGW. This belongs to one step of the whole calculations. Here the input and error report:
&input_pw2bgw
prefix = 'carbyne'
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn'
wfng_kgrid = .true.
wfng_nk1 = 4
wfng_nk2 = 4
wfng_nk3 = 7
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
rhog_flag = .true.
rhog_file = 'rho'
vxcg_flag = .false.
vxcg_file = 'vxc'
vxc_flag = .true.
vxc_file = 'vxc.dat'
vxc_diag_nmin = 1
vxc_diag_nmax = 24
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
/
call write_vxc_g
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine rhoz_or_updw (1):
wrong input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The files are uploaded to attachments.
all best,
Kan Zhang
in_out_log.rar
Description: Binary data
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