Re: [Wien] difference between Wien2k tar file and wien2k executable file

Thank you Dr. Gavin. It means if we dont no the path of compiles and libraries it detects automatic. Am I right? Sincerely Bhamu On Sat, Dec 26, 2015 at 9:36 PM, Gavin Abo wrote: > The first one, the tar package, contains the source code, but it has no > executable files. The source code can b

Re: [Wien] In1.file

From K. Schwarz's presentation titled "From APW to LAPW to (L)APW+lo" [ http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf ]: * use APW+lo for states, which are difficult to converge: (f or d-states, atoms with small spheres) * use LAPW+LO for all other atoms and angular momenta On 12/26/201

Re: [Wien] uplapw1.error for SO

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13206.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html On 12/26/2015 6:19 AM, Tarek Hammad wrote: Dear all I am running SO calculations for SmFe2. However, for spin-polarised caculations I have no p

Re: [Wien] difference between Wien2k tar file and wien2k executable file

The first one, the tar package, contains the source code, but it has no executable files. The source code can be compiled to create executable files (32 bit or 64 bit). The second one, the executable package, contains the executable files (only 64 bit), but it has no source code. The executa

Re: [Wien] Case.in1

Thanks a lot for your kind reply. > Date: Sat, 26 Dec 2015 11:00:58 +0100 > From: t...@theochem.tuwien.ac.at > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] Case.in1 > > http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf > > On Sat, 26 Dec 2015, Tarek Hammad wrote: > > > D

Re: [Wien] Case.in1

http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf On Sat, 26 Dec 2015, Tarek Hammad wrote: Dear all Is it possible to find more explaination of file case.in1 than described in the userguide?? Thanks a lot. Dr. Tarek Hammad. ___ Wien mai