Timeline for Quantum ESPRESSO relaxation not converging (BFGS)
Current License: CC BY-SA 4.0
12 events
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| Aug 29 at 20:00 | history | bumped | CommunityBot | This question has answers that may be good or bad; the system has marked it active so that they can be reviewed. | |
| May 1 at 19:09 | history | bumped | CommunityBot | This question has answers that may be good or bad; the system has marked it active so that they can be reviewed. | |
| Apr 3 at 1:42 | comment | added | user14150 | Of course, I already have been increased nstep to 150. SCF convergence had proceeded well during the previous 48 BFGS steps, so isn't the inability to converge on the 48th BFGS step now a different issue? | |
| Apr 1 at 19:03 | comment | added | AbdulMuhaymin | How is the convergence trend? Are the Energy error and the Gradient error decreasing over consecutive steps? If yes, then you can increase nstep maybe to reach your etot_conv_thr and force_conv_thr - which you almost reached. | |
| Apr 1 at 18:59 | history | edited | AbdulMuhaymin | CC BY-SA 4.0 | code formatting |
| Apr 1 at 11:52 | answer | added | user23915364 | timeline score: 0 | |
| Apr 1 at 4:23 | history | edited | user14150 | CC BY-SA 4.0 | added 11089 characters in body |
| Mar 30 at 11:09 | comment | added | Nike Dattani | +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! Please copy and paste your outputs instead of posting screenshots (I have removed your screenshots because we don't allow users to preset text via image files when it's so easy to just copy and paste the text from the terminal). | |
| Mar 30 at 11:07 | history | edited | Nike Dattani | CC BY-SA 4.0 | added 3 characters in body; edited tags; edited title |
| Mar 30 at 11:00 | history | edited | Nike Dattani | CC BY-SA 4.0 | deleted 66 characters in body |
| S Mar 30 at 5:24 | review | First questions | |||
| Mar 30 at 11:00 | |||||
| S Mar 30 at 5:24 | history | asked | user14150 | CC BY-SA 4.0 |