[Wien] minimization error
Dear users During minimization of forces for graphene structure I got the following error Please help me how to deal with this? regards Error in LAPW1 r in LAPW1 Cholesky INFO = 1935 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Cholesky INFO = 1935 'SECLR4' - POTRF (Scalapack/LAPACK) failed.___ 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] Need your attention please
Dear all How can i get the equilibrium energies of the pure atomic components like Sc2CrZ compounds, so how i can get for ESc, ECr and EZ. with best regards Kalsoom___ 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] Need your attention please
Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom___ 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
Re: [Wien] Need your attention please
There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol WC closer to experiment. I myself do not consider agreement between expt calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 30, 2014 8:13 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom ___ 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
Re: [Wien] Need your attention please
Thank sir Laurence Marks For your kind reply. with best regards kalsoom On Thursday, January 30, 2014 3:38 PM, Laurence Marks l-ma...@northwestern.edu wrote: There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol WC closer to experiment. I myself do not consider agreement between expt calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 30, 2014 8:13 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom ___ 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] wyckoff positions
Dear Expert Users, I am trying to generate a structure of the compound A(B4C4D2)X4Y10 with space group 63 cmcm using wien2k. here A(B4C4D2) is cation and X4Y10 is an anion. I have some questions as follows, Kindly guide me how can I make its structure file ? For example if want to make structure file of spinel ZnAl2O4. we just have to select 3 atoms and their poisitions are as fallow Zn 0.125, 0.125, 0.125 Al 0.5, 0.5, 0.5 O 0.25,0.25, 0.25 (Ideally) Similarly, please indicate How many number of atoms have to select for A(B4C4D2)X4Y10 and what are their respective positions ? Regards, Junaid___ 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
