[Wien] Blank Case.inM for min.position

[Oliver Albertini]

You should run x pairhess -copy before the min_lapw. Then if you change
something in case.inM (like fixing atomic positions) run x pairhess -copy
again.
On May 25, 2013 7:38 AM, "Seyyed Mojtaba Zareii (Alavi Sadr)" <
smojtaba.zareii at gmail.com> wrote:

> Hi dear wien2k users
> I want to execute “mini.positions” program to obtain the equilibrium
> Wyckoff atomic positions (relaxation). I followed the following steps
> before executing “mini.positions”:
> 1-      Create case.struct file.
> 2-      Run initialization
> 3-      Run scf  in Terminal to evaluate FGL on each atoms as : “run_lapw
> –fc 1.0 –ec 0.0001 –in1ef”
> Once SCF calculations finished, I looked for the FGL values on each
> atoms (in case.scf or Analyse) and concluded that the forces (FGL) on
> some atoms are more than 5 mRy/bohr and hence it is necessary to run
> “min_lapw” program (“mini.positions”) for my compound. Everything is
> Okay to here.
> However, when I wanted to run “min_lapw” program, Case.inM file was
> blank and therefore
> min –j ‘run_lapw –I –i 1000 –fc 1.0 –ec 0.0001’
> was stopped with error messaage immediately.  I think the problem
> originated from the blank case.inM file, and I do not know why it is
> blank while it should be created automatically.
>
> Could anyone please help me to solve this problem?
> Thank you
> Zareii
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