Re: [Wien] run_lapw

It is enough to replace the script. This is a shell-script, no fortran program. Thus no recompilation. Am 01.02.2023 um 14:00 schrieb pluto via Wien: Dear Prof. Blaha, I understand it is enough to simply replace the existing run_lapw file? Or does one need to recompile everything? Best,

Re: [Wien] run_lapw

Dear Prof. Blaha, I understand it is enough to simply replace the existing run_lapw file? Or does one need to recompile everything? Best, Lukasz On 2023-02-01 12:43, Peter Blaha wrote: Only 23. Am 01.02.2023 um 12:09 schrieb Laurence Marks: Which version(s) of Wien2k does this effect?

Re: [Wien] run_lapw

Only 23. Am 01.02.2023 um 12:09 schrieb Laurence Marks: Which version(s) of Wien2k does this effect? -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what

Re: [Wien] run_lapw

Which version(s) of Wien2k does this effect? -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Wed,

[Wien] run_lapw

Dear wien2k users, There is a small bug in run_lapw for cases without inversion symmetry. Most likely not critical except when the default case.in1c file would produce a QTL-B error, which would not be fixed automatically. A new version is attached and the web-version has been corrected

Re: [Wien] run_lapw command not found

Did you run userconfig_lapw [1] once to setup the WIENROOT variable in .bashrc (or .cshrc)? [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html On 1/15/2021 8:04 AM, Subhasis Panda wrote: Dear Users and experts, We have installed Wien2k_19.1 in a HPC (Processor:

Re: [Wien] run_lapw -hf (complex case)

zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] run_lapw -hf (complex case) >> >> >> Dear Wien2k community, >> >>On page 51 of the User Guide (Wien2k 14.2)

Re: [Wien] run_lapw -hf (complex case)

<wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] run_lapw -hf (complex case) Dear Wien2k community,    On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf "

[Wien] run_lapw -hf (complex case)

Dear Wien2k community, On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of commands corresponding to " run_lapw -hf " for the non-spin-polarized and real case: x lapw0 -grr (semilocal exchange) x lapw0 (semilocal exchange-correlation) x lapw1 (semilocal