Dear VASP Users,
I would like to study phase transitions in crystals using the annealing in the molecular dynamics (SMASS=-1). For this case, whether I have to use ISYM=0 or not? Whether I have to use the dense k-point mesh or only the gamma k-point? Thanks in advance for yours replies.
Best,
bandri
Question on ISYM
Moderators: Global Moderator, Moderator
-
bandri
- Newbie
- Posts: 15
- Joined: Wed Oct 29, 2008 6:44 pm
- License Nr.: 933
- Location: Sniadeckich street 2, PL-75-453 Koszalin, Poland
Question on ISYM
Last edited by bandri on Tue Nov 12, 2013 4:11 pm, edited 1 time in total.
Code: Select all
[center][i]B.Andr[/i][/center]-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Question on ISYM
1. yes, 2. this depends on the size of your cell. Usually the subject of the MD run has the cell large enough for using the gamma version.
Last edited by admin on Wed Nov 13, 2013 11:31 am, edited 1 time in total.
-
bandri
- Newbie
- Posts: 15
- Joined: Wed Oct 29, 2008 6:44 pm
- License Nr.: 933
- Location: Sniadeckich street 2, PL-75-453 Koszalin, Poland
Question on ISYM
Dear Head Admin,
thank you very much.
Best,
bandri
thank you very much.
Best,
bandri
Last edited by bandri on Wed Nov 13, 2013 8:30 pm, edited 1 time in total.
Code: Select all
[center][i]B.Andr[/i][/center]