<div dir="ltr"><div class="gmail_quote"><br><div dir="ltr"><div class="gmail_quote"><br><br>version:  PWSCF v.5.2.0<br>
The errors I get are below and output and input attached. I have<br>
greatly increased cell_factor to 3.0 and  ecutrho up to 1000, and this<br>
reduces the number of failures to about 20%, but still seems it<br>
shouldn't happen. I understand the cell changes a lot during the<br>
optimization. That is normal because I am doing crystal structure<br>
searching. It is automatic, so just rerunning by hand is not an<br>
option. Thank you for any help! xtal.out available on request.<br>
<br>
Sincerely,<br>
<br>
Ron<br>
<br>
<br>
<br>
----<br>
  A final scf calculation at the relaxed structure.<br>
     The G-vectors are recalculated for the final unit cell<br>
     Results may differ from those at the preceding step.<br>
<br>
     Parallelization info<br>
     --------------------<br>
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW<br>
     Min        1034     290     87                84318    12469    2057<br>
     Max        1035     291     88                84320    12498    2060<br>
     Sum        4137    1161    349               337275    49945    8231<br>
<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine ggen (337276):<br>
     too many g-vectors<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine ggen (337276):<br>
     too many g-vectors<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine ggen (12):<br>
     g-vectors missing !<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine ggen (337276):<br>
     too many g-vectors<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
     stopping ...<br>
<br>
<br>
---<br>
Ronald Cohen<br>
Geophysical Laboratory<br>
Carnegie Institution<br>
5251 Broad Branch Rd., N.W.<br>
Washington, D.C. 20015<br>
<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a><br>
office: <a href="tel:202-478-8937" value="+12024788937" target="_blank">202-478-8937</a><br>
skype: ronaldcohen<br>
<a href="https://twitter.com/recohen3" rel="noreferrer" target="_blank">https://twitter.com/recohen3</a><br>
<a href="https://www.linkedin.com/profile/view?id=163327727" rel="noreferrer" target="_blank">https://www.linkedin.com/profile/view?id=163327727</a><br>
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