Re: [Wien] struct file

2016-12-07 Thread delamora
Dear Gabin and Gerhard Thank you very much I have used the cif2struct file Pablo De: Wien en nombre de Fecher, Gerhard Enviado: miércoles, 7 de diciembre de 2016 12:03 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] struct file There are two

[Wien] WIEN2k and gfortran

2016-12-07 Thread Martin Kroeker
While it is true that MKL is in most but not all cases still a bit faster than OpenBLAS, there are a few other points to consider: - availability for platform where MKL is (at least to my knowledge) not available - no license fee - open source, so anybody can check verify the code (and fix any bu

Re: [Wien] Tb metal

2016-12-07 Thread Guo-ping Zhang
Dear Drs. Marks and Blaha, Thank you very much! Your suggestions are very helpful. I spent quite some time to investigate each of your suggestions. It seems the experience on this is publishable. Yes, I am sorry that I should have said that I got different results. I indeed noticed that sent

Re: [Wien] WIEN2k and gfortran

2016-12-07 Thread "Niedermayr, Arthur"
Hello Mr. Rundgren, I wanted to ask you, why do I need the link /opt/OpenBLAS/include in linker flags? And what about -lgfortran, -lpthread and "-I" option? What are they doing? I am also using OpenBLAS with following options (without compilation errors): L Linker Flags: $(FOPT) -L../SRC_lib -L

Re: [Wien] Parallel execution in clusters

2016-12-07 Thread MCDERMOTT Eamon 250772
Dear Rajiv, It is impossible to answer your question, since we have no idea what kinds of jobs you are trying to run (# of k-points, matrix size, memory requirements, etc) or the capabilities of your cluster (e.g. I guess your nodes do not have 56 cores). It is best to work with your cluster