[Wien] A question about unit of electric field in in0
You must multiply by 4 ! (because field varies from +100 to -100 and since it is a zig-zag, it varies in half the period) zhao schrieb: Dear Prof. P. Blaha, In your paper, PRB-63-165205(2001), you say that external potential 100mRy corresponds to 700 kV/mm. When I tried to get this unit transformation, I was confused by something. The following is my problem. -- c=8*sqrt(3)*a0 a0=5.65 Angs Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm -- I cannot get 700 kV/mm. Can you tell me what's wrong with myself? Thank you very much. Best wishes, Sincerely, Yong-Hong Zhao ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] electron density plot
You might also try Xcrysden to run the density calculations (File- Open WIEN2K- Calculate and Render Density). This is also the way to go if you want to calculate 3D grids of the electron density. regards, Georg muniroh schrieb: Dear wien users, Although sound quite silly, but can any one tell me exactly as how to electron density calculated? Which input and output files are related? Thanks in advance.. regards, zira ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer Chemische Physik und Materialwissenschaften Universitaetsstr. 1 86159 Augsburg E-Mail: georg.eickerling at physik.uni-augsburg.de Phone: +49-821-598-3354 FAX:+49-821-598-3227 WWW:http://www.physik.uni-augsburg.de/cpm/ =
[Wien] Segmentation fault in LAPW1
Thanks ! Installed openSuse 10.3(64bit) on Intel Core(TM)2 Quad Q6600 and ifort(10.1) + mkl(10.0) (following Gerhard's Notes) = wien2k_8.2 works fine with default options ! Dimitris Lyudmila Dobysheva wrote: On Tuesday 13 May 2008 18:03 Dimitris Kechrakos: I have installed Wien2K_8.2 on an Intel(R) Core(TM)2 Quad Q6600 @ 2.40GHz, 4GB RAM using ifort 10.1.012, mkl 10.0.1.0.14) and options : O Compiler options:-FR -w -O3 -traceback L Linker Flags:-L/opt/intel/fc/10.1.012/lib -lguide R R_LIB (LAPACK+BLAS): -L/opt/intel/mkl/10.0.1.014/lib/32 -I/opt/intel/mkl/10.0.1.014/include -lmkl_lapack -lmkl_ia32 -lmkl_core -lm No error message appeared during compilation and linking. (Checked all I tried the example TiC , but I get the following message: LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred For the Intel(R) Core(TM)2 Quad CPUQ6600 @ 2.40GHz with ifort 10.1.015, mkl 10.0.1.0.14 operating system Debian (generic), architecture x86_64 Kernel 2.6.24-16-generic glibc /lib/libc-2.7.so --- Intel recommends here 2.3-2.6.x I compiled lapw1 with: FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW -threads LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t -lpthread R_LIBS = -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread Lapw2 with FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -xW -threads I had to add limit stacksize unlimited: when I put the command in command line x lapw2 -up it worked, but if I did it with at it stopped. Maybe some large value (99) should be given instead of unlimited. So, in the batch file I have: #!/bin/csh -f setenv LD_LIBRARY_PATH /opt/intel/fce/10.1.015/lib/ limit stacksize unlimited runsp_lapw ... And it was necessary for me to put export OMP_NUM_THREADS=1 in bashrc. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru http://fti.udm.ru/ltt/personals/dobysh.htm -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080523/ee7fdfe1/attachment.html
[Wien] calculating integration of the 3 spherical harmonics for calculating the charge density (Gaunt coefficients).
Dear all; I have a question about calculating integration of the 3 spherical harmonics for calculating the charge density (Gaunt coefficients). Which method did you use for this calcultion? and where do I see the subroutine of this calculation in the source of code? I need to calculate this integral for my special project. I'm anxiously looking forward your reply and guidelines. -- Best Regards Fatemeh Mirjani Computational Condensed Matter Research Lab. Affiliated ICTP Center, Physics Department, Isfahan University of Technology, Iran Email: f_mirjani at ph.iut.ac.ir Tel/Fax Office: +98311-3913746 Tel Lab.: +98311-3913731 Mobile: +98913-2111369
