[Wien] lattice change mBJ+SO

Dear users I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the effect of lattice change on its magnetic properties. As i know for GGA calculation, i can just change the lattice and again run_lapw. But for mBJ we need some initialization. By this explanation, is it

[Wien] difference between Wien2k tar file and wien2k executable file

Dear Prb Blaha What is the difference between Wien2k tar file and wien2k executable file? Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

Indeed, forces are not implemented for hybrid functionals. Also not for SOC. So, no relaxation of atomic positions is possible. On Thu, 24 Dec 2015, kadda AMARA wrote: so much the better it is very cold here !!! (correct me if I am wrong) relaxation of atomic positions is possible only for

Re: [Wien] lattice change mBJ+SO

Yes, initialization is necessary only for the lattice. On Fri, 25 Dec 2015, emami seyyed amir abbas wrote: Dear users I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the effect of lattice change on its magnetic properties. As i know for GGA calculation, i can

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

Dear Kadda, A friend published a paper related to this issue; http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf Evaluation of hardness in Kohn-Sham theory with local