Pierre Hirel
Pierre Hirel
Dear Sir, As stated in the documentation: [https://atomsk.univ-lille.fr/doc/en/format_outcar.html](https://atomsk.univ-lille.fr/doc/en/format_outcar.html) "Note that the OUTCAR file contains several configurations, **only if VASP performed ionic relaxation or molecular dynamics** (IBRION≥0). Otherwise, it only contains...
In the absence of response or comment for more than a month, I close this thread.
Thanks for the files, I was able to identify the problem. Actually I identified two problems, one that occurred because the keyword "IBRION" appeared in a comment in the OUTCAR...
Dear Sir, It is indeed possible to replace (substitute) atoms randomly with Atomsk, by using the command "-select" and then the command "-substitute". Examples are given in this tutorial: [https://atomsk.univ-lille.fr/tutorial_removeatoms.php](https://atomsk.univ-lille.fr/tutorial_removeatoms.php)...
In the absence of any answer for almost two months I close this issue.
Dear Sir, Thank you for reporting this. I was able to reproduce the bug with the files you provided. I have committed a new version on GitHub, which should fix...
Hi, I have found some time to work on this problem, and have committed a new version on GitHub which should fix completely this issue. If you have time to...
In the absence of response or comment for more than a month, I close this thread.
Without any response for more than 2 months I close this issue.
Hello, I will try to modify this function, however I will not have time to do so before next week. Bests Pierre