Hi,
I am a new user for VASP. Recently, I have submitted a program in VASP for geometry optimization. After 1-2 hours when I check the CONTCAR file via VESTA, I could see structure has been destroyed.
What would be the reason for this?
Kind regards,
Nimali
Structure destroy during geometry optimization
Moderators: Global Moderator, Moderator
-
nimali_rathnayake
- Newbie
- Posts: 13
- Joined: Sun Aug 23, 2020 11:26 pm
-
alex
- Hero Member
- Posts: 586
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Re: Structure destroy during geometry optimization
Hello Nimali,
two possible reasons for that came across my screen:
- the structure is a bit too tight, ending up in huge forces in the first step and exploding in the following relaxation,
- the electronic structure is far from being reasonable.
Or both of it at the same time.
Hth,
alex
two possible reasons for that came across my screen:
- the structure is a bit too tight, ending up in huge forces in the first step and exploding in the following relaxation,
- the electronic structure is far from being reasonable.
Or both of it at the same time.
Hth,
alex
-
nimali_rathnayake
- Newbie
- Posts: 13
- Joined: Sun Aug 23, 2020 11:26 pm
Re: Structure destroy during geometry optimization
Hi Alex,
Thank you for the reply. Reasons you said make sense. I can reduce the tightness of the structure by changing the size of my box. I am working on new structure. I think as you said, positions of the molecules could be different. could you please tell me how to find the correct electronic structure for a new structure in VASP?
Nimali
Thank you for the reply. Reasons you said make sense. I can reduce the tightness of the structure by changing the size of my box. I am working on new structure. I think as you said, positions of the molecules could be different. could you please tell me how to find the correct electronic structure for a new structure in VASP?
Nimali