[Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

[shamik chakrabarti]

Also after obtaining the c/a optimized struct file with optimized lattice
parameter & nearly optimized atomic coordinates for a hexagonal system I do
a force minimization by keeping the lattice parameter intact (as obtained
from c/a optimization curve). Whether this will give a wrong minima?

with regards,

On Wed, 12 Aug 2020 at 18:17, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
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>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>>
>>                                        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
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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