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[Wien] parallel compilation
if you do not select fine grained parallel, siteconfig_lapw does not give you options to tune parallel parameters. does that mean that it is not compiling parallel at all? if i do not do fine tuning, i can get a complete compilation. If one does NOT select fine grain parallel; siteconfig will not produce any mpi-executables. This is clearly the proper choice i) for beginners ii) on small computers, where you may not have installed mpi + fftw ; or have only a slow network between them. iii) when you intend to limit your unitcells to about 50 atoms/cell. (Still k-point parallelization is possible, and this is much more efficient than mpi for small systems). If you select fine grain parallelization, also the mpi-executables will be produced. But you need: i) a properly installed mpi (+ mpi-fortran compiler, which is usually created when mpi is installed. (Usually MPF is NOT ifort, but mpif90 !!) Note: mpi2 needs some small code changes in lapw0.F ii) a corresponding Scalapack+Blacs (also suitable for your compiler) (usually it comes together with the mkl) iii) FFTW routines (compiled with the mpi option. iv) you need to properly specify the installation place (-L) and the name of the libraries (-l). Also make sure you understand 32-bit vs 64bit (emt) issues. In addition, this code is useful ONLY if you have unitcells with more than about 50 atoms and you have hardware with fast network (Infiniband), i.e. Gbit ethernet may work, but will be slow. On a SINGLE Quadcore-computer, mpi-parallelization is probably NOT worth the effort (use OMP_NUM_THREAD 2 (or 4)) linuxif9:MPF:ifort unlikely! (see above) # Linux PC system with IFC 10 compiler + mkl 10 (-ip is broken; -static does not give traceback-lines) linuxif9:FC:ifortlinuxif9:MPF:ifort linuxif9:CC:cclinuxif9:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -O 3 -xW linuxif9:FPOPT:$(FOPT) -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -I/opt/mpich2/includelinuxif9:LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -pthread -i-static linuxif9:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl -liomp5 -lguide -lmkl_core linuxif9:DPARALLEL:'-DParallel' linuxif9:RP_LIBS: -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel _lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_intel_ilp64 - lmkl_scalapack_ilp64 -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib -lmpich -lfmpich linuxif9:MPIRUN:mpiexec _EXEC_ i am running on a xeon, CentOS5 machine. intel noncommercial. Any information would be appreciated. Thank you, JD On Mon, Sep 14, 2009 at 10:31 AM, Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com wrote: fftw was compiled into /opt/fftw-2.1.5 with flags $ ./configure --prefix=/opt/fftw-2.1.5/ --enable-mpi --enable-threads Thank you, JD On Mon, Sep 14, 2009 at 10:27 AM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: It looks like you did not compile fftw (or it is somewhere else). 2009/9/14 Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com: Hello again. i am having some issues compiling lapw0/1/2 modules in wein2k_09. i am running on a CentOS 5.3 box. intel non-commercial compilers and mkl. here are my current parallel settings from siteconfig. Current settings: RP RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib -lmpich FP FPOPT(par.comp.options): $(FOPT) -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -I/opt/mpich2/include -I/opt/fftw-2.1.5/fortran MP MPIRUN commando: mpiexec _EXEC_ all other modules compile correctly. if i do not enable parallel functionality, the compilation completes with no errors. when compiling /opt/wien2k/SRC_lapw0 it ends with these errors which i have not been able to track down. fftw_para.o: In function `exec_fftw_para_': fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_' fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_' fftw_para.o: In function `init_fftw_para_': fftw_para.F:(.text+0x101): undefined reference to
[Wien] parallel compilation
Peter, are you implying that it is possible to run one job on 2-4 cores in 'parallel' without any mpi and granularization? Could you elaborate on that? Jonas --- On Tue, 9/15/09, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: From: Peter Blaha pblaha at theochem.tuwien.ac.at Subject: Re: [Wien] parallel compilation To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, September 15, 2009, 1:33 AM if you do not select fine grained parallel, siteconfig_lapw does not give you options to tune parallel parameters.? does that mean that it is not compiling parallel at all?? if i do not do fine tuning, i can get a complete compilation. If one does NOT select fine grain parallel; siteconfig will not produce any mpi-executables. This is clearly the proper choice i) for beginners ii) on small computers, where you may not have installed???mpi + fftw? ; ? ? or have only a slow network between them. iii) when you intend to limit your unitcells to about 50 atoms/cell. (Still k-point parallelization is possible, and this is much more efficient than mpi for small systems). If you select fine grain parallelization, also the mpi-executables will be produced. But you need: i) a properly installed mpi (+ mpi-fortran compiler, which is usually created ???when mpi is installed. (Usually MPF is NOT? ifort, but???mpif90? !!) ???Note: mpi2 needs some small code changes in lapw0.F ii) a corresponding Scalapack+Blacs (also suitable for your compiler) ? ? (usually it comes together with the mkl) iii) FFTW routines (compiled with the mpi option. iv) you need to properly specify the installation place (-L) and the ? ? name of the libraries (-l). Also make sure you understand 32-bit vs ? ? 64bit (emt) issues. In addition, this code is useful ONLY if you have unitcells with more than about 50 atoms and you have hardware with fast network (Infiniband), i.e. Gbit ethernet may work, but will be slow. On a SINGLE Quadcore-computer, mpi-parallelization is probably NOT worth the effort (use? OMP_NUM_THREAD 2 (or 4)) linuxif9:MPF:ifort? ? ? ? ? unlikely! (see above) # Linux PC system with IFC 10 compiler + mkl 10 (-ip is broken; -static does not give traceback-lines) linuxif9:FC:ifortlinuxif9:MPF:ifort linuxif9:CC:cclinuxif9:FOPT:-FR -mp1 -w -prec_div? -pc80 -pad -align -DINTEL_VML -traceback -O 3 -xW linuxif9:FPOPT:$(FOPT) -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -I/opt/mpich2/includelinuxif9:LDFLAGS:? $(FOPT) -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -pthread -i-static linuxif9:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl -liomp5 ? -lguide -lmkl_core linuxif9:DPARALLEL:'-DParallel' linuxif9:RP_LIBS: -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel _lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_intel_ilp64 - lmkl_scalapack_ilp64? -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib ? -lmpich -lfmpich? ? ? ? ? ? ? ? ? ???linuxif9:MPIRUN:mpiexec _EXEC_ i am running on a xeon, CentOS5 machine.? intel noncommercial. Any information would be appreciated. Thank you, JD On Mon, Sep 14, 2009 at 10:31 AM, Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com wrote: ? ???fftw was compiled into /opt/fftw-2.1.5 with flags ? ? ???$ ./configure --prefix=/opt/fftw-2.1.5/ --enable-mpi --enable-threads ? ???Thank you, ? ???JD ? ???On Mon, Sep 14, 2009 at 10:27 AM, Laurence Marks ? ???L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: ? ? ? ???It looks like you did not compile fftw (or it is somewhere else). ? ? ? ???2009/9/14 Jeff DeReus jdereus at gmail.com ? ? ? ???mailto:jdereus at gmail.com: ? ? ? ? ? Hello again.? i am having some issues compiling lapw0/1/2 ? ? ? ???modules in ? ? ? ? ? wein2k_09.? i am running on a CentOS 5.3 box.? intel ? ? ? ???non-commercial ? ? ? ? ? compilers and mkl. ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? here are my current parallel settings from siteconfig. ? ? ? ? ? ? ? ? ? ? ? ? Current settings: ? ? ? ? ? ? ? ? RP? RP_LIB(SCALAPACK+PBLAS): ? ? ? ???-L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t ? ? ? ? ? -lmkl_lapack -lmkl_intel_lp64 -lmkl_scalapack_lp64 ? ? ? ???-lmkl_blacs_lp64 ? ? ? ? ? -lmkl_sequential -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw ? ? ? ???-L/opt/mpich2/lib ? ? ? ? ? -lmpich ? ? ? ? ? ? ? ? FP? FPOPT(par.comp.options): $(FOPT) -FR -mp1 -w ? ? ? ???-prec_div -pc80 -pad ? ? ? ? ? -align -DINTEL_VML -traceback -I/opt/mpich2/include ? ? ? ? ? -I/opt/fftw-2.1.5/fortran ? ? ? ? ? ? ? ? MP? MPIRUN commando? ? ? ? : mpiexec _EXEC_ ? ? ? ? ? ? ? ? ? ? all other modules compile correctly.? if i do not enable parallel ? ? ? ? ?
[Wien] parallel compilation
/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu http://www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ http://www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ 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 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/20090915/47870aa1/attachment.htm
[Wien] Bond Valence Sums
Dear Laurence, I have always used SoftBV to calculate Bond Valence Sums. It is not directly compatible with the Wien2k output, but it can read CIF files, which are converted into SHELX files before calculating the Bond Valence Sum. I don't know how well the conversion works for any type of CIF file, but I applied it quite successfully a while ago. As an alternative, I think it should be easy to convert a CIF file in a SHELX compatible format using some other type of crystallographic software. SoftBV is available online at: http://kristall.uni-mki.gwdg.de/softbv/ Hope this helps you, best regards Michael Fischer
[Wien] parallel compilation
The lapack/blas calls of the mkl are parallelized. This means, that the largest part of lapw1 /HNS and diagonalization) can be parallelized without any effort. One can activiate/deactivate it using setenv OMP_NUM_THREAD 2 or 1 (csh syntax, for bash use diferent). After userconfig this is even commented in your .bashrc/.cshrc file. Uncomment it and try it out. Jonas Baltrusaitis schrieb: Peter, are you implying that it is possible to run one job on 2-4 cores in 'parallel' without any mpi and granularization? Could you elaborate on that? Jonas --- On Tue, 9/15/09, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: From: Peter Blaha pblaha at theochem.tuwien.ac.at Subject: Re: [Wien] parallel compilation To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, September 15, 2009, 1:33 AM if you do not select fine grained parallel, siteconfig_lapw does not give you options to tune parallel parameters. does that mean that it is not compiling parallel at all? if i do not do fine tuning, i can get a complete compilation. If one does NOT select fine grain parallel; siteconfig will not produce any mpi-executables. This is clearly the proper choice i) for beginners ii) on small computers, where you may not have installed mpi + fftw ; or have only a slow network between them. iii) when you intend to limit your unitcells to about 50 atoms/cell. (Still k-point parallelization is possible, and this is much more efficient than mpi for small systems). If you select fine grain parallelization, also the mpi-executables will be produced. But you need: i) a properly installed mpi (+ mpi-fortran compiler, which is usually created when mpi is installed. (Usually MPF is NOT ifort, but mpif90 !!) Note: mpi2 needs some small code changes in lapw0.F ii) a corresponding Scalapack+Blacs (also suitable for your compiler) (usually it comes together with the mkl) iii) FFTW routines (compiled with the mpi option. iv) you need to properly specify the installation place (-L) and the name of the libraries (-l). Also make sure you understand 32-bit vs 64bit (emt) issues. In addition, this code is useful ONLY if you have unitcells with more than about 50 atoms and you have hardware with fast network (Infiniband), i.e. Gbit ethernet may work, but will be slow. On a SINGLE Quadcore-computer, mpi-parallelization is probably NOT worth the effort (use OMP_NUM_THREAD 2 (or 4)) linuxif9:MPF:ifort unlikely! (see above) # Linux PC system with IFC 10 compiler + mkl 10 (-ip is broken; -static does not give traceback-lines) linuxif9:FC:ifortlinuxif9:MPF:ifort linuxif9:CC:cclinuxif9:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -O 3 -xW linuxif9:FPOPT:$(FOPT) -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -I/opt/mpich2/includelinuxif9:LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -pthread -i-static linuxif9:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl -liomp5 -lguide -lmkl_core linuxif9:DPARALLEL:'-DParallel' linuxif9:RP_LIBS: -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel _lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_intel_ilp64 - lmkl_scalapack_ilp64 -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib -lmpich -lfmpich linuxif9:MPIRUN:mpiexec _EXEC_ i am running on a xeon, CentOS5 machine. intel noncommercial. Any information would be appreciated. Thank you, JD On Mon, Sep 14, 2009 at 10:31 AM, Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com wrote: fftw was compiled into /opt/fftw-2.1.5 with flags $ ./configure --prefix=/opt/fftw-2.1.5/ --enable-mpi --enable-threads Thank you, JD On Mon, Sep 14, 2009 at 10:27 AM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: It looks like you did not compile fftw (or it is somewhere else). 2009/9/14 Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com: Hello again. i am having some issues compiling lapw0/1/2 modules in wein2k_09. i am running on a CentOS 5.3 box. intel non-commercial compilers and mkl. here are my current parallel settings from siteconfig. Current settings: RP RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib -lmpich
[Wien] parallel compilation
In lapw0.F you have to replace all CALL MPI_ADDRESS(efgb(1)%v20, efgb_address(2), ierr) by CALL MPI_GET_ADDRESS(efgb(1)%v20, efgb_address(2), ierr) Intels ifort is also my recommendation. Check out our faq page on wien2k.at for scripts for queing systems. Of course, you will have to adapt it for your scheduler. Jeff DeReus schrieb: Peter, i am curious as to what code changes would need to be made for mpich2. especially as i am using the mpich2 libraries for compilation. are there issues with the ifort compiler? it was my assumption that if i was using the intel mkl then the intel fortran compiler would be preferred. this is being run on a 64-bit 64 node cluster. i am interested to know if anyone has had success running with a torque/maui scheduler setup and threads. as threads and processes are different and i use the OSC mpiexec (as opposed to mpirun), as it talks with torque better, have issues been run into in that matter? i have personally never tried to implement a thread mechanism on a cluster. i could see some issues with resource allocation but if anyone has run into it, any information would be appreciated. Thank you, JD On Tue, Sep 15, 2009 at 3:33 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: if you do not select fine grained parallel, siteconfig_lapw does not give you options to tune parallel parameters. does that mean that it is not compiling parallel at all? if i do not do fine tuning, i can get a complete compilation. If one does NOT select fine grain parallel; siteconfig will not produce any mpi-executables. This is clearly the proper choice i) for beginners ii) on small computers, where you may not have installed mpi + fftw ; or have only a slow network between them. iii) when you intend to limit your unitcells to about 50 atoms/cell. (Still k-point parallelization is possible, and this is much more efficient than mpi for small systems). If you select fine grain parallelization, also the mpi-executables will be produced. But you need: i) a properly installed mpi (+ mpi-fortran compiler, which is usually created when mpi is installed. (Usually MPF is NOT ifort, but mpif90 !!) Note: mpi2 needs some small code changes in lapw0.F ii) a corresponding Scalapack+Blacs (also suitable for your compiler) (usually it comes together with the mkl) iii) FFTW routines (compiled with the mpi option. iv) you need to properly specify the installation place (-L) and the name of the libraries (-l). Also make sure you understand 32-bit vs 64bit (emt) issues. In addition, this code is useful ONLY if you have unitcells with more than about 50 atoms and you have hardware with fast network (Infiniband), i.e. Gbit ethernet may work, but will be slow. On a SINGLE Quadcore-computer, mpi-parallelization is probably NOT worth the effort (use OMP_NUM_THREAD 2 (or 4)) linuxif9:MPF:ifort unlikely! (see above) # Linux PC system with IFC 10 compiler + mkl 10 (-ip is broken; -static does not give traceback-lines) linuxif9:FC:ifortlinuxif9:MPF:ifort linuxif9:CC:cclinuxif9:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -O 3 -xW linuxif9:FPOPT:$(FOPT) -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -I/opt/mpich2/includelinuxif9:LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -pthread -i-static linuxif9:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl -liomp5 -lguide -lmkl_core linuxif9:DPARALLEL:'-DParallel' linuxif9:RP_LIBS: -L/opt/intel/mkl/10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t http://10.2.1.017/lib/em64t -lmkl_lapack -lmkl_intel _lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_intel_ilp64 - lmkl_scalapack_ilp64 -L/opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw -L/opt/mpich2/lib -lmpich -lfmpich linuxif9:MPIRUN:mpiexec _EXEC_ i am running on a xeon, CentOS5 machine. intel noncommercial. Any information would be appreciated. Thank you, JD On Mon, Sep 14, 2009 at 10:31 AM, Jeff DeReus jdereus at gmail.com mailto:jdereus at gmail.com mailto:jdereus at gmail.com mailto:jdereus at gmail.com wrote: fftw was compiled into /opt/fftw-2.1.5 with flags $ ./configure --prefix=/opt/fftw-2.1.5/ --enable-mpi
[Wien] Crystal field splitting in empty 3d band of Fe2O3
Dear WIEN2k users, I am really new to WIEN2k, and wondering if you could give your advice and experience on following question concerning the crystal filed splitting calculated from WIEN2k. In order to understand if the pre-edge splitting appearing in the Fe K-edge spectra (1s-4p transition) measured by emission-XANES on Fe2O3 [Groot et al. J. Phys.: Condens. Matter 21 (2009) 104207 http://www.iop.org/EJ/abstract/0953-8984/21/10/104207/], is linked to crystal-filed splitting in 3d empty band. We did a very preliminary ground state calculation using WIEN2k based on GGA+U (and LSDA+U) with U = 4 eV structure to check the crystal field splitting in empty d band above Fermi level. As a result, we found that above 2-6 eV above Fermi level, the energy of t2g is higher than that of eg. This result is similar to what reported by Rollsman et al (PHYSICAL REVIEW B 69, 165107 (2004) http://prola.aps.org/abstract/PRB/v69/i16/e165107) on Fe2O3. In his calculation (GGA/LSDA+U , U= 4eV), the energy of t2g is also higher than that of eg. So my question is why the t2g and eg are reversed in DFT, but the Multiplet calculation gives contradictory results (i.e from Groot et al.). I noticed that Glatzel et al (PHYSICAL REVIEW B 77, 115133 (2008) http://prola.aps.org/abstract/PRB/v69/i16/e165107) reported that they obtained the right crystal field splitting using (LDA+U, U=6 eV) from WIEN2k. So we wonder if we might missed something in the calculations? Thanks in advance for your help, -- Yang Ding http://www.aps.anl.gov/Users/Scientific_Interest_Groups/HPSynC/people/%7EYDing.html Staff Scientist RM-B3180/Blgd-401 HPSynC at Advanced Photon Source Argonne National Laboratory 9700 S. Cass Avenue Argonne, IL 60439 Phone: 630-252-6288 Email: yangding at aps.anl.gov -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090915/6bb07f33/attachment.htm
