UT theoretical chemistry code forum

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.

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,...

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...

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...

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...