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

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Mar 12 07:17:51 CET 2014

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
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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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