<div dir="ltr"><div>Hello, this bug should have been fixed a few months ago:</div><div><a href="https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html">https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html</a></div><div>Please try your job with the develop version of qe available on gitlab.</div><div>Best regards<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 28, 2020 at 1:07 PM <<a href="mailto:zhangkan3@mail.sysu.edu.cn">zhangkan3@mail.sysu.edu.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>
Dear experts,
</p>
<p>
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:
</p>
<p>
&input_pw2bgw<br>
prefix = 'carbyne'<br>
real_or_complex = 2 <br>
wfng_flag = .true.<br>
wfng_file = 'wfn'<br>
wfng_kgrid = .true.<br>
wfng_nk1 = 4 <br>
wfng_nk2 = 4<br>
wfng_nk3 = 7<br>
wfng_dk1 = 0.0 <br>
wfng_dk2 = 0.0<br>
wfng_dk3 = 0.0<br>
rhog_flag = .true.<br>
rhog_file = 'rho'<br>
vxcg_flag = .false.<br>
vxcg_file = 'vxc'<br>
vxc_flag = .true.<br>
vxc_file = 'vxc.dat'<br>
vxc_diag_nmin = 1<br>
vxc_diag_nmax = 24 <br>
vxc_offdiag_nmin = 0<br>
vxc_offdiag_nmax = 0<br>
/
</p>
<p>
</p><p>
call write_vxc_g
</p>
<p>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine rhoz_or_updw (1):<br>
wrong input<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
</p>
<p>
stopping ...
</p>
<p>
The files are uploaded to attachments.
</p>
<p>
all best,
</p>
<p>
Kan Zhang
</p>
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