[Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

[Peter Blaha]

You certainly don't want both lines active.

For a simultaneous optimization of internal coordinates, the recommended 
command in optimize.job is to add  -min to the run-command:

runsp_lapw -nlvdw -fc 1 -ec 0.001 -min

An older alternative (usually not recommended) is:

min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "


On 8/12/20 11:03 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>                                  I have edited the optimized.job by 
> uncommenting the following two lines for running simultaneous 
> optimization of atomic coordinates with a,b,c:
> 
>         runsp_lapw -nlvdw -ec 0.0001
> 
>        min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "
> 
> Is this method is correct?
> 
> Looking forward to hearing from you.
> 
> Thanks in advance
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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