[QE-users] Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

[Fabrizio Ferrari]

Hello, this bug should have been fixed a few months ago:
https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html
Please try your job with the develop version of qe available on gitlab.
Best regards

On Tue, Apr 28, 2020 at 1:07 PM <zhangkan3 at mail.sysu.edu.cn> wrote:

> 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
>
>
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>
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