Re: [Wien] errors in lapw0 and lapw1 - parallel mode compilation

Google found some info here: https://software.intel.com/en-us/forums/topic/485528 You are mixing MKL libraries for the x86-64 target in R_LIB with MKL libraries targeting the Intel Phi (MIC) co-processor in RP_LIB (those in $MKLROOT/lib/mic/). Are you really targeting the Intel Phi

Re: [Wien] lapw2 error

You must run add -up and -dn to your command. Regards, -- Eamon On Mar 28, 2014, at 10:15 AM, ben amara imen imen.benama...@gmail.com wrote: Hello, I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went well. Then to calculate the DOS, I executed the command

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

Crystallography.nethttp://Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien

Re: [Wien] mbj error

Then the problem is exactly as Tomas has described it. If lapw1 is searching for a .vsp file (and not .vspup/.vspdn) then you are running 'run_lapw' when you have initialized for a spin-polarized case. I agree that you should re-start your calculation from a clean directory with only the

Re: [Wien] error in running the x opticc

no space left on device You have run out of disk space on the device containing your output directory, or for some other reason the process is unable to write to the disk (such as NFS issues). Best regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien

[Wien] error in lapw2 - parallel

I recommend checking for NaN's in your Cu.scf0 file. This behaviour looks similar to what I've seen before in some cases when using the broken FFT library in the early 12.1 release. It can be fixed for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and linking to an fftw in R_LIBS.