[Wien] Regarding change of stoichiometry formula

2016-12-25 Thread mandeep hooda
Dear Wien2k users, I want to change NbSe3 to NbSe2.6 in Wien2k by creating supercell of NbSe3. I have read about how to add or remove electrons in .in2 file. How will I decide that this number of electrons should be removed so that I could get NbSe2.6. Thanking you in

Re: [Wien] Requesting Wien2k program

2016-12-25 Thread delamora
What you need is to apply for a license in the WIEN2k page http://susi.theochem.tuwien.ac.at/order/index.html WIEN 2k susi.theochem.tuwien.ac.at Fee and license This is a "group licence", which includes the source code and even further updates

Re: [Wien] Regarding change of stoichiometry formula

2016-12-25 Thread delamora
Hitchhikers Guide to the Galaxy: Page 24, third paragraph; On Christmas day you should NOT contradict anyone! Because they are too drunk to write back De: Wien en nombre de delamora Enviado: domingo,

Re: [Wien] Regarding change of stoichiometry formula

2016-12-25 Thread delamora
No, this is not correct; if you want to make NbSe2.4 then you make a supercell that has 3 formula units, that would be Nb3Se9, then you remove one Se to have Nb3Se8=NbSe2.4 >From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4 But if you change the number of electrons

Re: [Wien] Regarding change of stoichiometry formula

2016-12-25 Thread delamora
Hitchhikers Guide to the Galaxy: Page 24, third paragraph; On Christmas day you should contradict anyone! De: Wien en nombre de delamora Enviado: domingo, 25 de diciembre de 2016 12:47:44 p. m. Para:

Re: [Wien] Regarding change of stoichiometry formula

2016-12-25 Thread delamora
8/3=2.4 ? *Sorry, it is early in the morning (12:10 pm) Christmas day*** In general, just to remove one atom in such a small supercell will give not realy good results As it would lead to artificial symmetry, therfore, use better larger supercells and remove several atoms from

Re: [Wien] Regarding change of stoichiometry formula

2016-12-25 Thread Fecher, Gerhard
8/3=2.4 ? In general, just to remove one atom in such a small supercell will give not realy good results As it would lead to artificial symmetry, therfore, use better larger supercells and remove several atoms from different sites and finally average over various different configurations