[Wien] WIEN2k and gfortran II

2016-12-12 Thread Martin Kroeker
>Anyway, the openblas is really good, and if somebody would know how to >"vectorize" the cos, sin (exp) calls in gfortran this would be very >valuable. Zhang Xianyi, the mastermind behind OpenBLAS :-) , is also working on an "OpenVML" vector math library - but I must admit I did not get around

Re: [Wien] WIEN2k_16

2016-12-12 Thread Laurence Marks
I just checked the single SRC_mixer.tar.gz, and cannot reproduce your error with mixer, I suspect you did not download it correctly and/or you have the old Makeflle not the new one. Did you go through the steps of configuring the system etc? N.B., I also don't see 14.2 Version -- similarly I

Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora
Thank you, I will check it De: Wien en nombre de Laurence Marks Enviado: lunes, 12 de diciembre de 2016 05:41:16 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] WIEN2k_16 I just

Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora
Dear Lawrence, Thanks, looking into my compilation there is something wrong with my machine, I did everything again, I am in the right directory /home/Programas/WIEN2k-16 but it compiles in the /home/Programas/WIEN2k-14.2 and I find the compile.msg file; dic 12 21:27

Re: [Wien] WIEN2k_16

2016-12-12 Thread Peter Blaha
You have to start siteconfig as given in the instructions: cd /home/Programas/WIEN2k_16 ./siteconfig_lapw # and not just: siteconfig_lapw Am 13.12.2016 um 04:52 schrieb delamora: Dear Lawrence, Thanks, looking into my compilation there is something wrong with my machine, I did

Re: [Wien] WIEN2k and gfortran II

2016-12-12 Thread Peter Blaha
Inspired by the recent posts about gfortran and openblas, I made some timing tests myself. I was using the "Test-Case" (serial benchmark) from our website (a complex case with NMAT=3481. I tested it on an Intel I7-3939 (6 core) processor with either ifort+mkl (2016.3.210) or

Re: [Wien] Which formalism is adopted in the DFT+U method

2016-12-12 Thread Fecher, Gerhard
See manual section 7.3 pages 110-111 and section 13 References page 225 ff. , to learn and understand the method Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question

Re: [Wien] WIEN2k and gfortran II

2016-12-12 Thread Laurence Marks
That is quite an extraordinary time difference! The KKK/OpenBlas comparison is very clear, but I wonder if it is just the vectorization routines for the rest. One observation about ifort; it is really a very good optimizer, albeit sometimes too aggressive. There are quite a few loops in Wien2k

[Wien] Which formalism is adopted in the DFT+U method

2016-12-12 Thread Abderrahmane Reggad
Dear wien users We know all that there are two formalism for the DFT+U method : the Dudarev and the Liechtenstein formalisms. I want to know is adopted in the wien2k code for the DFT+U method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

[Wien] [wien2wannier] unit of |w(r)|^2 in case.xsf and case.psink

2016-12-12 Thread Xu Wenhu
Dear wien2wannier developers/users, I am using wien2wannier to generate and plot the wannier orbitals of an Fe compound. The wannier functions plotted in XCrySDen look reasonable and have the correct shape/symmetry of d orbitals. Then I want to check the normalization of the wannier function, so

[Wien] WIEN2k_16

2016-12-12 Thread Peter Blaha
Dear WIEN2k users, Finally, after a delay of almost one year, a new version is ready for distribution. WIEN2k_16 contains a lot of improvements and bug fixes and is a highly recommended, important update. lapw0: new meta-GGAs, the libxc-library and plotting of tau, .. lapw1: faster matrix

Re: [Wien] WIEN2k_16

2016-12-12 Thread delamora
Thank you Professor Blaha, I compiled it and found few errors; 1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/ XCRYSDENS => XCRYSDEN 2) in siteconfig it says version 14.2 and date july/15 => version 16 and date december /16