Re: [Wien] join_vectorfiles and fold2bloch mismatch

The next wien2k version will support a -band switch like: x joinvec -band Regards Peter Blaha Am 10.09.2021 um 01:51 schrieb Rubel, Oleg: Dear Marcus, I just locked into ${WIENROOT}/x script. Here is the relevant part: case joinvec: set exe=joinvec set dopara=1 para=para cat <$def 4,'

Re: [Wien] Confusion regarding supercell calculation

No, at least not if your parent structure is a cubic perovskite. You should consider the different symmetries when you place your dopands. You should catch and compare eg: Put two C atoms "as close as possible"; "as far as possible" or the intermediate case. Find out the 3 possible differen

Re: [Wien] Confusion regarding supercell calculation

Dear Prof. Peter Blaha, Thank you for your kind response!! The system is orthorhombic in my case. May I follow the same procedure for this also ? -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wi

Re: [Wien] running wien2k using aprun command at Cray XC40

1) For lapw0, you do not need to have multiple nid00027:1, you can use nid00027:24 2) What mpi are you using? BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 is for Intel mpi (impi library), and will fail with others. 3) Do you have the right fftw (fftw_2) for fftw3? 4) If all you are changing is the WIEN_MP

[Wien] Error while doing AFM calculation

Respected sir, I have a R-3m compound.While making super cell its symmetry is lowered to P1.So while initialising the X symmetry it shows some warning that the sgroup is hexagonal and you have to change it to the appropriate s group.If i neglect this and run SCF cycle