Search found 5 matches
- Sat Jun 17, 2023 8:31 pm
- Forum: VTSTTools
- Topic: Migration barrier unexpected too large
- Replies: 2
- Views: 26990
Re: Migration barrier unexpected too large
Thank you very much, Professor Henkelman. I repeated the migration with the correct executable and it seems to have worked perfectly. The current barrier values are nearly 10 times smaller, which makes much more sense. I apologise for any inconvenience.
- Mon Jun 05, 2023 3:50 pm
- Forum: VTSTTools
- Topic: Migration barrier unexpected too large
- Replies: 2
- Views: 26990
Migration barrier unexpected too large
Dear Henkelman, I am studying the compound Cu4TiTe4 in a 2x2x1 supercell that contains 36 atoms. One of the Cu atoms has a partial occupation of 1/4, and I would like to calculate the migration from one of those positions to another within the same 'subcell'. However, when calculating the migration,...
- Fri Apr 07, 2023 9:08 am
- Forum: VTSTTools
- Topic: RELAXATION EXPLOSION
- Replies: 3
- Views: 7023
Re: RELAXATION EXPLOSION
Thank you very much to both of you, Henkelman and Rebecca. Finally, I was able to solve the problem by following Henkelman's advice, that is, by first using the Damped Molecular Dynamics method (IBRION=3) for about 15 steps. This allowed the atoms to gradually relax avoiding explosions until they re...
- Mon Jan 30, 2023 9:07 pm
- Forum: VTSTTools
- Topic: RELAXATION EXPLOSION
- Replies: 3
- Views: 7023
RELAXATION EXPLOSION
I am studying a W grain boundary, which contains 456 atoms. In particular, I am trying to converge a configuration in which I have a vacancy between 1) 2 He (in white) and 2) an interstitial atom. As you can see in the file attached, in the first few steps, the surrounding atoms seem to 'explode' sl...
- Tue Apr 26, 2022 11:32 pm
- Forum: VTSTTools
- Topic: NEB converge problem
- Replies: 1
- Views: 5428
NEB converge problem
Dear Professor Graeme Henkelman, I am trying to do a NEB calculation of He on an W interface (W110/W112). However, even though I decrease the precision of EDIFF and EDIFFG more and more, the calculations do not converge. Also, to avoid overlapping atoms, I used the 'nebavoid.pl' script. I am using I...