Hello,
I need to optimize ions and lattice constants a and b with c fixed of a slab. I do that in three separated steps with ISIF=2/7/2. Is that reasonable? And what is the convergence criteria for ISIF=7?
Thank you
Zhu
What is the convergence criteria for ISIF=7
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Re: What is the convergence criteria for ISIF=7
No ISIF=2/7/2 is not reasonable.
You need to use an external software for that purpose.
Cf. http://cms.mpi.univie.ac.at/vasp-forum/ ... get#p15686
Contact Tomas Bucko (tomas.bucko@univie.ac.at)
You need to use an external software for that purpose.
Cf. http://cms.mpi.univie.ac.at/vasp-forum/ ... get#p15686
Contact Tomas Bucko (tomas.bucko@univie.ac.at)