Dear Peter Blaha Sir, Thank you very much for your reply.
with best regards, On Wed, Mar 21, 2012 at 8:17 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > It varies a,b,and c and does NOT keep volume constant. But when you "try" > it, you could find it out > yourself !! > > Note: For such low symmetry cases, usually one must also optimize internal > coordinates for each calculation. > Thus edit the optimize.job file. > > Am 21.03.2012 15:25, schrieb shamik chakrabarti: > >> Dear wien2k users, >> >> We are working on an orthorhombic cell and want to find out the >> lattice parameters and unit cell volume after extraction of some ions from >> that unit cell. There is an option : >> *OPTION 6 in volume optimization in which we can vary a, b and c (3D >> case)* >> >> >> Now my query are the followings: >> >> (1) whether a, b, and c are varied by keeping the volume constant? >> >> (2) if volume is indeed kept constant then is there any method in which I >> can very both volume and a,b,c?...as that is indeed happen experimentally >> if we extract some ions from a >> unit cell >> >> I do not want to use the case : vary volume with constant a:b:c >> ratio...as even a:b:c ratio will vary and depends from which position we >> are extracting the ions!! >> >> any response in this regard will be very useful for us. >> >> 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 at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > > 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 WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/77c16870/attachment.htm>