[Wien] Question regarding simultaneous optimization of lattice parameters and atomic coordinates

[shamik chakrabarti]

Sir,

     Thank you Sir. Thank you very much for your response.

with regards,


On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Forget the   case_1, ..2,... files. These are intermediate files during
> force optimization.
>
> As you said, you will get final case_abc_1.scf, ..2,.. files. They should
> have small forces (check it out)
> and have optimized internal positions. These files (energies) and the
> corresponding struct files
> should be used for analysis.
>
> Am 12.03.2014 04:54, schrieb shamik chakrabarti:
>
>> Dear wien2k users,
>>
>>                       I have started simultaneous optimization of a,b,c
>> of an orthorhombic lattice by using "Option 6" in structure optimization
>> script.
>>
>> I have also comment (#) runsp_lapw and uncomment "min_lapw...." in
>> optimize.job such that the script should do force minimization of each
>> struct files prepared during x
>> optimize.
>>
>> Now, the script will copy case_abc_1.struct to case.struct and this file
>> will then be used by "min_lapw..." and save the results as case_1.struct.
>> This procedure will be
>> continued for each of the struct files generated during x optimize.
>>
>> Now after completing the whole process we will get several scf files
>> named as case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find
>> optimized a.b.c.
>>
>> Also, after "min_lapw..." new structure files are getting saved like
>> case_1.struct, case_2.struct...etc for a particular case_abc_i struct files
>>
>> So my question is,
>>
>> after completing the whole process we will ultimately get case_1.scf,
>> case_2.scf generated from the last case_abc_i type files...and we can not
>> get force optimized files
>> for each case_abc_i type files.......is it true?
>>
>> If it is true....then what should we do to get force optimized struct
>> files for each case_abc_i type files such that we can achieve simultaneous
>> optimization of a,b,c and
>> force for the orthorhombic lattice?
>>
>> Any response in this regard is eagerly awaited.
>>
>> Thanks in advance,
>>
>> with regards,
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
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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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>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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