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! xtal.out available on request.
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
xtal.in
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
