Thank You All. I benefited from all of you on mailing list. You are absolutely right I should learn instead of spoon feeding. I can understand fully that experts are already handling the burden of below average questions.
Inspite of all your recommendation I wish that someone should suggest a road map of topics that leads to solution of making new structure in WIEN2k. I see many emails on mailing list that suggest the similar kind of problem of making structure for a specific space group. I really wanted to learn this but always lost in multiple topics. Many of seniors to whom I know personally know can not solve this problem. Just suggesting, that it will beneficial for newcomers if someone can prepare a tutorial on this issue. We sometimes do not work on compounds just because we cannot make structure file in wien2k. Best Regards Naseem On Fri, Jul 4, 2014 at 1:16 PM, Juan Manuel Perez Mato <wmppe...@lg.ehu.es> wrote: > Please, learn some elementary crystallography in the International year of > crystallography. > > regards, > > J. Manuel Perez-Mato > Fac. Ciencia y Tecnologia, > Universidad del Pais Vasco, UPV > 48080 BILBAO, > Spain > > tel. +34 946012473 > fax. +34 946013500 > *************************************************** > > El 04/07/2014, a las 02:37, Naseem Hassan escribió: > > Dear Sir, > > Every space group has some ideal positions. From little experience in the > past, I believe on selecting 3 atoms in the start of structure generation > and assigning positions for three atoms will give the primitive cell for > this space group. In this primitive cell other positions appear > automatically by Wien2k. Does a space group has not ideal positions ?. I > need ideal positions for three atoms and then I will relax the structure to > actual positions for this compound. Modeling a material is possible without > experimental results. I am hopeful that you will propose some kind of > solution. > > Thank you > Best Regards > Naseem Hassan > > > > > On Fri, Jul 4, 2014 at 1:22 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> Without atomic positions one cannot create a structure. >> >> Am 03.07.2014 19:46, schrieb Naseem Hassan: >> >>> Dear Wien2k experts >>> >>> I am reporting this difficulty after going through mailing list and >>> literature review. Kindly guide how can I generate structure file with >>> the following information. >>> >>> Compound Formula: V3S7Cl >>> Space Group: C mmm#65 Orthorhombic >>> lattice parameters: a=20.6 b=3.8, c=3.9 >>> >>> I need *general structure file* for this compound I will try to remove >>> error associated with RMTs and other initializing parameters by my self. >>> >>> Alternatively, >>> >>> If I select 3 atoms in the structure generation and I insert all the >>> parameters as stated above then I just miss the position of three atoms >>> in the structure file. In order to fill the positions I checked the >>> wycoff psoitions from the Bilbao Crystallographic server but I am unable >>> to understand which position should I give. *If this approach is >>> correct* then kindly just *provide the positions* which I can fill at >>> least ideal positions for this kind of space group so that I can fill >>> and later on I will relax my structure to get actual positons. Kindly do >>> guide. >>> >>> Best Regards >>> Naseem Hassan >>> >>> >>> >>> >>> _______________________________________________ >>> 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 >> +43-1-5880115671 >> _______________________________________________ >> 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 >> > > _______________________________________________ > 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 > > > > > _______________________________________________ > 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 > >
_______________________________________________ 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