[Wien] FW: Internal Coordinates minimization for Monoclinic

[Ghosh SUDDHASATTWA]

I have posted this question before. I am not sure if I am asking too simple
a question. But I have a few doubts on minimization. I would be extremely
grateful if anybody can give suggestions on the following issue of
optimization. 

 

[SuddhasattwaGhosh] 

Dear Wien2k users, 

I am working on a system with a monoclinic lattice. I am a bit disappointed
that my queries on monoclinic lattice have not been answered before even
when it has neither been addressed before nor been discussed. Hopefully this
question would be answered. 

 

Coming back to my question, doing a 4-D optimization of a monoclinic case by
choosing Option 7, can we say with authority that 

1. Internal coordinates minimization of monoclinic case (with 18 atoms per
unit cell) keeping the lattice parameters same would be enough to know the
total energy. 

In any case, after lapw_mini, the optimized coordinates are saved in the
case.struct, so running the SCf again would give the optimized total energy.


Is the approach correct. 

 

With the best regards 

Suddhasattwa Ghosh 

 

 

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