[Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

[shamik chakrabarti]

Dear Prof. Blaha,

                   I have done some calculations by keeping both lines
active. What it does;
(!) It runs first runsp_lapw -ec 0.0001 for a given struct file
(2) After getting the energy convergence, it does the force minimization
for the given structure & saves the successive struct files as case_i.scf
for i=1,2....
(3) after getting the force optimized structure it saves the optimized
struct files in case....._default.struct.

What I do I take the optimized struct file which is near the minima i.e,
say case_coa____-5.00 _default .struct for next calculation & put the
lattice parameters in this file by calculating it by hand from c/a
optimized curve.

Is this give the wrong minimum?

Looking forward to your response in this regard.

with regards,

On Wed, 12 Aug 2020 at 17:59, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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