Re: [Wien] How to Generate SuperLattice

Thanks alot Lyudmila Dobysheva Its mean that i should leave the idea of superlattice calculationsat least for some time.   Regards: Yasir Ali From: Lyudmila Dobysheva lyuk...@mail.ru To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at

[Wien] How to prepare a thin-film-on-a-substrate structure?

Dear all, I want to prepare a structure Co2FeAl thin film using structeditor program i also install octave for structeditor but I cant run using w2web commandline Is it possible to do so. If yes, how? During the siteconfigration it shows leaving directory No Makefile.orig in SRC_lib,

Re: [Wien] How to prepare a thin-film-on-a-substrate structure?

I want to prepare a structure Co2FeAl thin film using structeditor program i also install octave for structeditor but I cant run using w2web commandline Is it possible to do so. If yes, how? If you try to enter octave into the w2web commandline, you cannot input structeditor commands in the

[Wien] compilation error

Dear Gavin After successful installation of wien2k_12, I am installin it in parallel version in our cluster. I am giving my opt file: root@viper5:/opt# ls intell_fcompxe_2013.0.079 mpich-3.0.3.tar.gz WIEN2k_12.tar

Re: [Wien] compilation error

I can only guess. 1) You might have more than one mpich version installed on the system, and it using the wrong one. If there are other versions, removing them is likely the simplest solution. 2) You might not have correctly compiled mpich with ifort, and it compiled with gfortan instead. 3)

Re: [Wien] lapw0 in mBJ

Are you using the latest version and have read all related questions/answers about mBJ in the mailing list ? If yes, then how far does it come ?? Check case.output0. Could it do the xc-fit for some atoms and hangs in the interstital or already at the U-atom? Any messages in the case.dayfile or