[Wien] crystal field splitting

2015-08-23 Thread Lan, Wangwei
Dear Wien2k user: I am very new in WIEN2k. Now I am running case on our crystal system which contains a transition metal Cr. I am particularly interested in the d orbital splitting, the energy levels of 5 d orbitals. Does anyone know how to calculate the orbital splitting using WIEN2k? I'v

Re: [Wien] crystal field splitting

2015-08-23 Thread Víctor Luaña Cabal
On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote: Dear Wien2k user: I am very new in WIEN2k. Now I am running case on our crystal system which contains a transition metal Cr. I am particularly interested in the d orbital splitting, the energy levels of 5 d orbitals. Does anyone

[Wien] 'libfftw3_mpi.so.3' is not found

2015-08-23 Thread venkatesh chandragiri
Dear Wien2k users, Recently, I have installed Wien2K_13.1 program in my SMP, having 12 threads. I have run serial calculations without giving an error with this PC. Now, I want to implement parallel calculations and installed 'fftw-3.3.4', 'l_mpi_p_5.1.0.038' and 'openmpi-1.8.8'. Although, the

Re: [Wien] f orbital under an external magnetic field

2015-08-23 Thread Peter Blaha
Von: nov...@fzu.cz Datum: 07.08.2015 09:30 Dear Bin Shao, we routinely calculate rare-earth magnetism in oxides and fluorides using combination of WIEN2k, Wannier90 and atomic-like program. Attached is our latest paper submitted to J. Rare Earth on RE Kramers ions in garnets. comment