Re: [Wien] problem with compilation of parallel lapw0+fftw3, Wien2k 13.1

siteconfig should have some new functionality in 13.1 that should help you setup the fftw libraries for parallel compilation. Since you seem to be doing it manually, the error Cannot open include file 'fftw3-mpi.f03' suggests that it likely cannot find the fftw3-mpi.f03 file. I would try

Re: [Wien] problem with compilation of parallel lapw0+fftw3, Wien2k 13.1

Thank you very much for your advise, I just used siteconfig to setup the fttw3-options and recompiled successfully mpi-versions of all necessary programs. N. Pavlenko Am 2013-11-19 09:36, schrieb Gavin Abo: siteconfig should have some new functionality in 13.1 that should help you setup the

[Wien] How to show Charge density in contour plots interms of Numerical values on each isoline ?

Respected Community Members We want to view charge density in contour plots as a Numerical value on each isoline instead of colour basis as indicated by thermometer. Kindly provide guiding steps to complete this task. I will be grateful for your help. Thank You Best wishes Masood

[Wien] lapw0 cpu time

Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 granularity:1

[Wien] lapw0 cpu time

Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? may be with appropriate .machines (how) because there is no parallelisation for lapw0? i use 2 k points

Re: [Wien] lapw0 cpu time

You need the mpi version. Please check the UG. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has

Re: [Wien] problem with testpara

I use WIEN2k12 please tel me how to ceate a patch ? Le Samedi 16 novembre 2013 22h33, Gavin Abo gs...@crimson.ua.edu a écrit : What Wien2k version are you using? There is a patch for a version 12 bug at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07630.html On

Re: [Wien] problem with testpara

I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h35, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel me how to ceate a patch ? Le Samedi 16 novembre 2013 22h33, Gavin Abo gs...@crimson.ua.edu a écrit : What Wien2k version are you

Re: [Wien] problem with testpara

I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h38, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h35, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel

Re: [Wien] problem with testpara

For example, you can create an empty file with your favorite text editor (gedit, vi, etc.). Copy and paste the lines 2nd 'next part' lines: 60c60 if (-e $case.in1c -s $case.in1c ) set cmplx = c --- if ((-e $case.in1c) !(-z $case.in1c) ) set cmplx = c then save the file as

[Wien] DOS projected onto Jeff=1/2 and 3/2

Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate the electronic structure of Sr2IrO4 without spin polarization. Using wien2k but without using wannier, I want to reproduce the PDOS projected onto Jeff=1/2 and 3/2, as was done in

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

It is NOT necessary to use your own case.cf file. There are standard options for case.inq to obtain the j1/2-3/2 Use QSPLIT=0 (or -1). On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote: Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate