[Wien] Blank Case.inM for min.position

[Peter Blaha]

In the later versions of Wien2k pairhess is run automatically when
you invoke min_lapw and case.inM is not present.

Update wien2k.

Am 25.05.2013 16:44, schrieb 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 <mailto: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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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