[Wien] Non linear optical susceptibilities
Dear all I want to know WIEN2k can calculate Non linear optical susceptibilities (Second harmonic generation) ? If can, could tell me how i can get it. Kind Regards Tuan Vu PhD. Student in Don State Technical University. ___ 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] Formula full-potential
Dear Pro. F. Tran Reason do i need details of the potential: Time is coming for me to protect my PhD dissertation as part of the University-supported project. One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me with this question about the full-potential. Rest regards PhD. Student Tuan Vu ___ 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] Values magnetic field
Dear all I have question: What values magnetic field in the use of Wien2k for SO-coupling. if i select the following parameters for calculation : RMT reduction = default ( RMT not changed ), Xc = PBE (13), R_Kmax = 7, L_max = 10, Type of Fermi calculation = default (TETRA), mixing factor = default (0.2), nkpoint = 1000. Sincerely. PhD. Student Tuan Vu ___ 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] Formula full-potential
Dear Prof. F. Tran The links on the site, we did not find detailed information on the construction and use of the full-potential in the code WIEN2k. As you can see the thesis P. Dufek, you mentioned? We will be very grateful, if you send us this thesis, even in hard copy at: Russian Federation, Rostov-on-Dou, pl. Gagarin 1, Don State University, the department of "Electrical and Electronics". Kind Regards Doctor of physical and mathematical sciences, Prof. Lavrentyev A.A. and PhD Student Tuan Vu ___ 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] Formula full-potential
Dear All I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations, formula 2.10), In its general form the LAPW (APW+lo) method expands the potential in the following form V(r) - inside sphere and outside sphere. Can you tell me where can I find more detailed formula for building potential used in the code WIEN2k? As an example, this is done in optics article “Linear optical properties of solids within the full-potential linearized augmented planewave method // Claudia Ambrosch-Draxl , Jorge O. Sofo // Computer Physics Communications 175 (2006) 1–14.” Kind Regards Tuan Vu PhD Student Rostov-On-Don, Russia. ___ 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] How to calculate U for 3d-fully filled
Thank Pro. Gavin Abo and Pro. Mehmet Topsakal i just read paper Calculating the effective U in APW methods. NiO // Georg K. H. Madsen and Pavel Novak For NiO , element Ni (3d^6 4s^2) - has 8 d electrons. we can make two calculations. One with 4.5 ↑, 4 ↓ and one with 4.5↑, 3 ↓ constrained d-electrons.Have put 8.5 and 7.5 electrons into the core. So for elements have filled eletrons (d^10)-d-fully filled . How can remove d electrons? ___ 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] How to calculate U for 3d-fully filled
Dear creators! I have come across a difficulty in realization your program. Can you explain, how to calculate the parameter U for the case, when the d-subshell is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb) I am grateful to you in advance. Yours sincerely, the third year post-graduate student of Don State Technical University ___ 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] About core-hole calculations for XSPEC:
Dear WIEN2k users I am using WIEN 14.2 version. I have some question, can explain me! 1) I want to calculate XAS S and P of Tl3PS4 compound. Can i remove electrons from 2 atom (S and P) at the same time? Or only can calculate XAS for each case. 2) For XAS need make core-hole in supercell, first remove 1-e of atom (case.ins) and add one valence e (case.in2). it's full core-hole? My question how make 0.5 core hole in supercell, what's file need change? 3)For XSPEC (case.inxs) *** 1.00(S) 2.0 (gamma0) *** For my case XAS for S and P, what value S and gamma0 for my case? Sincerely yours ___ 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] gfortran: error in WIEN2k_13
My system ubuntu 14.04 which ifort and icc and mpif90 (openmpi) i got error touch .parallel make PARALLEL='-DParallel' dstart_mpi \ FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/usr/local/include '-DParallel'' make[1]: Entering directory `/home/vutuan/WIEN2k_13/SRC_dstart' mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/usr/local/include -DParallel -c module.F gfortran: error: buffered_io: No such file or directory gfortran: error: unrecognized command line option ‘-mp1’ gfortran: error: unrecognized command line option ‘-prec_div’ gfortran: error: unrecognized command line option ‘-pc80’ gfortran: error: unrecognized command line option ‘-pad’ gfortran: error: unrecognized command line option ‘-ip’ gfortran: error: unrecognized command line option ‘-traceback’ gfortran: error: unrecognized command line option ‘-assume’ make[1]: *** [module.o] Error 1 make[1]: Leaving directory `/home/*/WIEN2k_13/SRC_dstart' make: *** [para] Error 2 My opption current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FFTW_OPT:-DFFTW3 -I/usr/local/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/local/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Can you help me !!! compile.msg Description: Binary data OPTIONS Description: Binary data parallel_options Description: Binary data ___ 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] SO+U
Hi WIen2k I want use SO+U . but i dont know what first need do and step after , i can you tell me how i can. and how to plot DOS with SO+U ___ 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] got error when use mbj
Hello I make step by step in user's guide about mbj for zns and got error (last command run_lapw -i 80) start (Fri Jul 4 15:03:08 MSK 2014) with lapw0 (40/99 to go) cycle 1 (Fri Jul 4 15:03:08 MSK 2014) (40/99 to go) lapw0 -grr -p (15:03:08) starting parallel lapw0 at Fri Jul 4 15:03:08 MSK 2014 .machine0 : processors running lapw0 in single mode 2.3u 0.0s 0:02.39 99.5% 0+0k 0+1760io 0pf+0w lapw0 -p(15:03:11) starting parallel lapw0 at Fri Jul 4 15:03:11 MSK 2014 .machine0 : processors running lapw0 in single mode 0.1u 0.0s 0:00.14 92.8% 0+0k 0+472io 0pf+0w error: command /home/vutuan/WIEN_13K/lapw0para -c lapw0.def failed stop error Please help. ___ 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
