Relaxing Only a and b Lattice Parameters While Fixing c in VASP

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farah_shahzadi
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Relaxing Only a and b Lattice Parameters While Fixing c in VASP

#1 Post by farah_shahzadi » Fri Jun 07, 2024 7:43 am

I am working on a project where I need to relax only the a and b lattice parameters while keeping the c parameter fixed. Could anyone advise on how to set this up in VASP?

Thank you for your assistance!

Best Regards
Farah Shehzadi

svijay
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Re: Relaxing Only a and b Lattice Parameters While Fixing c in VASP

#2 Post by svijay » Fri Jun 07, 2024 11:37 am

Something like LATTICE_CONSTRAINTS might be useful? (wiki/index.php/LATTICE_CONSTRAINTS)

Sudarshan

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Re: Relaxing Only a and b Lattice Parameters While Fixing c in VASP

#3 Post by hszhao.cn@gmail.com » Sat Jun 08, 2024 10:52 pm

Dear svijay,

It seems that the official vasp implementation is not as flexible and powerful as the following implementation:
https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS

Regards,
Zhao

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