[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

[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

[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

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

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

[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