Sir, Thank you Sir. Thank you very much for your response.
with regards, On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha <pbl...@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 >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html