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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

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

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