[Wien] crystal field splitting
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 read several papers, they use wannier90 to calculate the on site energy, then interpret that on site energy difference as crystal field splitting. However, when I apply this method, I got controversy results as our group theory analysis. I seriously doubt about this kind of interpretation, hope you can help me. Thanks very much. Sincerely Wangwei Lan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] crystal field splitting
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 know how to calculate the orbital splitting using WIEN2k? Wangwei, The answer is not simple and there can be more than one opinion living around. Let me express mu 0.02 euros. Crystal field splitting parameters (delta-D, i.e. t2g-eg splitting, Racah parameters, etc) is by fitting a model to the theoretical or experimental true calculations of total energy diferences between correlated electronic states. In other terms, there are no such a thing as orbital splitting as a well defined element. The orbital approach is a interpretative description, not a physical definition. There are decades that I not contribute to this old subject and I reccomend you to follow the more recent papers by Profs. Luis Seijo and Zoila Barandiarán, from the UAM (Universidad Aotónoma de Madrid). You will find in their work a good description of old and modern treatments, laike MOLCAS calculations, relativity contributions, and the huge importance of large correlation treatments. Both contribute to the development of MOLCAS. http://www.uam.es/personal_pdi/ciencias/lseijo/ http://www.uam.es/personal_pdi/ciencias/yara/ Notice that the field emerged from dealing with impurities within crystals, so most of the evolution that I learned was releted to the moleculartreatment of embedded impurities neighborhoods. On a solid state perspective, and your mention of wannier functions lets me thing you may prefer that, notice that d-d, d-s and d-p transitions correspond to heavily correlated problems, and the wave funcion perspective has a much longer tradition than TD-DFT ones, but let me just say that I know less abiout them. The conferences by Stefano Baroni on the calculation of the color of natural dies are simple awesome. http://stefano.baroni.me/presentations.html Best regards and good luck if you come new to this field, Dr. Vñictor Luaña -- . .In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==+= ! Dr.Víctor Luaña, in silico chemist prof. ! I hate the bureaucracy ! Departamento de Química Física y Analítica ! imposed by companies to ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: ! e-mail: vic...@fluor.quimica.uniovi.es ! amazon, ResearchGATE and ! phone: +34-985-103491 fax: +34-985-103125 ! the like. ++ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] 'libfftw3_mpi.so.3' is not found
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-installation of Wien2k with parallel option does not give any errors, I am getting error while running lapw0_mpi (in volume optimization process). These errors are === clmextrapol_lapw has generated a new Gd3Mn2vol.clmdn /opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh/hup: Not a directory. /home/shuvra/wien2k/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory /home/shuvra/wien2k/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory /home/shuvra/wien2k/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory /home/shuvra/wien2k/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory /home/shuvra/wien2k/lapw0_mpi: error while loading shared libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file or directory stop error ERROR status in Gd3Mn2vol_vol__-8.0 = However, libfftw3_mpi.so.3 file is present the in the respective path and wien2k unable to locate it..? these are the setting of the parallelization = Current settings: FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/home/shuvra/fftw334/lib + -DFFTW3 -I/home/shuvra/fftw334/include (already set) RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ = Kindly, help me thanking you Best regards, venkatesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] f orbital under an external magnetic field
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 by P.Blaha: paper too big for the mailing list ! You can find the paper at http://www.wien2k.at/reg_user/unsupported/ at the CFP section. # The method can also be applied to RE intermetalics, though there we have much less experience. Let me know if you are interested. Pavel Dear Martin Pieper, Thank you for your reply. Actually, the energy difference can be observed by the photoluminescence experiment. I want to make a demonstration for the experiment from first-principles calculation. May I just ask why you go for the energy and not for the magnetization or the susceptibility? I don't know how to calculate the susceptibility of a material from first-principles calculation. According to the definition, it is a constant indicates the response of a material to an external magnetic field. I have got the magnetic moments for a give field, then how to get the susceptibility? Besides, I think the magnetic moments are almost the same as 4T when I changed the magnitude of the magnetic field. If there is some change of the crystal field ground state this should show. Do you mean that the magnetic filed may be change the crystal field? I am not quite sure how to connect these two things, the magnetic field and crystal field. Best, Bin -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
