Re: [Wien] How to use the LIBXC library?

2017-01-18 Thread Abderrahmane Reggad
Thank you Dr for your detailed explanation as usual. Now, It becomes clear to me But the link of the userguide is for that of WIEN2k 14.2 version. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel:

Re: [Wien] How to use the LIBXC library?

2017-01-18 Thread Gavin Abo
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf - When a new WIEN2k version is released, the file at that link gets updated. At least for me, when I enter that link today (January 18, 2017) into my web browser, it is showing me on the cover page: User’s Guide, WIEN2k 16.1

Re: [Wien] [please pay attention] query for mpi job file

2017-01-18 Thread Lyudmila Dobysheva
18.01.2017 22:35, Dr. K. C. Bhamu wrote: > On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu > wrote: I do not use mpi, only simple parallelization over k-points, so I will answer only some of your questions. > (1) is it ok with mpiifort

Re: [Wien] How to use the LIBXC library?

2017-01-18 Thread Abderrahmane Reggad
Thanks Dr gavin for all I still get the old version , I don't know why Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien mailing list

Re: [Wien] Broadening error in TELNES3

2017-01-18 Thread MCDERMOTT Eamon 250772
In a slightly related bug, my telnes3 isn't writing an E0 parameter when it overwrites the case.inb file, which is now required. A. Yamaguchi below has a valid case.inb, but I imagine it is adapted from SRC_templates after telnes is run. This results in an error in 'broadening.error': 'BROADE'

Re: [Wien] [please pay attention] query for mpi job file

2017-01-18 Thread Dr. K. C. Bhamu
Dear Experts, Could someone please help me in running mpi job for below query: Sincerely Bhamu On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu wrote: > Dear Experts > > I just installed Wien2k_16 on a sge cluster (linuxifc) with 40 nodes with > each node having 16 core

Re: [Wien] [not solved] WARNING: K-list has changed

2017-01-18 Thread Dr. K. C. Bhamu
Dear Gavin and Prof Marks The problem reported in this thread was still persists. As you suggested the ""case.scf: :WARNING: K-list has change" warning may be due to -NI switch in job script but it is not so. Previously I resubmit the job without -NI switch and the above warning has gone but I