<div dir="ltr">> 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!<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">rcohen@carnegiescience.edu</a><br>> office: 202-478-8937<br>> skype: ronaldcohen<br>> <a href="https://twitter.com/recohen3">https://twitter.com/recohen3</a><br>> <a href="https://www.linkedin.com/profile/view?id=163327727">https://www.linkedin.com/profile/view?id=163327727</a><br><br></div>