[Wien] spin-orbit in L2,3 (or M4,5) ELNES

2016-01-10 Thread Hajar Nejati
Dear WIEN2k developers,  Could anyone please explain to me the role of spin-orbit in L2,3(or M4,5)   ELNES calculations? Inparticular, suppose I am trying to get L2,3 ELNES of  non-magneticcompounds. Does ELNES know about spin-orbit coupling and L2 vs. L3? In otherwords, how can I get the cor

[Wien] spin-orbit in L2,3 (or M4,5) ELNES

2016-01-10 Thread Hajar Nejati
Dear WIEN2k developers,  Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of  non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? In other words, how can I get the corre

Re: [Wien] A question about the Rkm

2016-01-10 Thread Laurence Marks
Most common problem is use of the wrong version of blacs -- which the Intel link advisor will provide information about. I have very, very rarely seen anything beyond a wrong version of blacs. On Sun, Jan 10, 2016 at 6:27 PM, Gavin Abo wrote: > From the backtrace, it does look like it crashed i

Re: [Wien] A question about the Rkm

2016-01-10 Thread Gavin Abo
From the backtrace, it does look like it crashed in libmpi.so.1, which I believe is an Open MPI library. I don't know if it will solve the problem or not, but I would try a different Open MPI version or recompile Open MPI (while tweaking the configuration options [ https://software.intel.com/e

Re: [Wien] A question about the Rkm

2016-01-10 Thread Hu, Wenhao
(I accidentally replied with a wrong title. To ensure consistency, I send this post again. Maybe the mail list manager can delete the wrong post for me^) Hi, Peter: Thank you very much for your reply. By following your suggestion, I unified the version of all the library to be compiled or cons

Re: [Wien] Wien Digest, Vol 122, Issue 2

2016-01-10 Thread Hu, Wenhao
Hi, Peter: Thank you very much for your reply. By following your suggestion, I unified the version of all the library to be compiled or consistent with intel composer xe 2015 (MKL, fftw, openmpi etc.) and recompiled wien2k. The version of my openmpi is 1.6.5. However, I still get the same probl

Re: [Wien] A question about the Rkm

2016-01-10 Thread Peter Blaha
a) Clearly, for a nanowire simulation the mpi-parallelization is best. Unfortunately, on some clusters mpi is not set-up properly, or users do not use the proper mkl-libraries for hthe particular mpi. Please use the Intel link-library advisor, as was mentioned in previous posts. The mkl-scalapac

Re: [Wien] negative epsilon 1

2016-01-10 Thread Xavier Rocquefelte
Dear Brik What you found is usual and is simply the signature of a high absorption in this high energy region. Indeed, a simple way to understand the negative value of eps1 is to look at the following relation: eps1 = n^2 - k^2 with n the real part and k the imaginary part of the complex refr