Re: [Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

I doubt that this is of interest. Am 08.12.2016 um 14:11 schrieb Osama Yassin: Dear Colleague I came across the article: *Understanding density functional theory (DFT) and completing it in practice. **It may be of interest for develpers and users of DFT.*

Re: [Wien] lapwso_mpi error

What kind of job is it, that lapw0_mpi runs for 9800 seconds ??? Is there any speedup when using 40 instead of 20 cores ? Your error is in lapw1_mpi, not in lapwso_mpi ??? No idea about your software, but I doubt that it is wien2k. Am 08.12.2016 um 16:56 schrieb Md. Fhokrul Islam: Hi Prof

Re: [Wien] WIEN2k and gfortran II

Hello John, thank you very much for the useful information! Best regards Arthur Original Message Subject: [Wien] WIEN2k and gfortran II Local Time: 8. Dezember 2016 1:51 PM UTC Time: 8. Dezember 2016 12:51 From: j...@kth.se To: wien@zeus.theochem.tuwien.ac.at

Re: [Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

Be very careful with this article. The method it presents purports to give a correct set of DFT results - both total energy and band gap - with a prescription for constructing a finite-sized basis set. The explicit contradiction with the concept of the complete basis set limit should be cause

[Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

Dear Colleague I came across the article: *Understanding density functional theory (DFT) and completing it in practice. **It may be of interest for develpers and users of DFT.* http://scitation.aip.org/content/aip/journal/adva/4/12/10.1063/1.4903408 The article is open for free. Best wishes

[Wien] WIEN2k and gfortran II

Dear Arthur, "Linker Flags" and "R_LIB" are found by consulting google on "xianyi-openblas user manual". The "include" flag is necessary, otherwise there is a conflict with /usr/link/ld. Xianyi recommends -lopenblas and adds -lpthread -lgfortran with motivations understood by wise Linuxers.