[Wien] Blank Case.inM for min.position
Seyyed Mojtaba Zareii (Alavi Sadr)
smojtaba.zareii at gmail.com
Sat May 25 16:38:41 CEST 2013
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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