Dear all,
I tried to calculate tensile stress, and found out that I need to compile vasp with additional lines in "CONSTR_CELL_RELAX.F"
I changed it to as follows,
________________________________________________
SUBROUTINE CONSTR_CELL_RELAX(FCELL)
USE prec
REAL(q) FCELL(3,3)
SAVE=FCELL(1,1)
FCELL=0
FCELL(1,1)=SAVE
RETURN
END SUBROUTINE
________________________________________________
I calculate a system with new vasp command, and it seems the system is relaxed with only y and z direction. ( z fixed) However, the calculated total energy is lowered than that of fully relaxed energy. Is this right?
Since current system is fixed on y and z direction, I think it should have higher energy.
If you have any comments, please let me know.
Regards,
<span class='smallblacktext'>[ Edited ]</span>
VASP compile for uniaxial tensile stress
Moderators: Global Moderator, Moderator
-
againsmile
- Newbie
- Posts: 10
- Joined: Tue Jun 14, 2005 2:15 pm
- License Nr.: 290 LEFT
VASP compile for uniaxial tensile stress
Last edited by againsmile on Mon Sep 09, 2013 3:32 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: VASP compile for uniaxial tensile stress
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP