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