[Wien] Band structure after mBJ potential
Dear wien2k users I have calculated the mBJ potential of monoclinic ZrO2 which has a band gap of ~6.0ev in experimental findings as well as in earlier reported GW calculation with the help of the procedures given in the userguide of wien11.1. ZrO2 with the help of ordinary LSDA?is calculated differently. I have found that the bandstructures of these two looks exactly the same and are naer about 4ev.?It seems that mBJ potential work has no contribution. Kinly help me. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120709/9ecc0827/attachment.htm
[Wien] compilation error in lapw1_mpi
Dear Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows: /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)http://10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a%28igesd2d_.o%29: In function `igesd2d_': _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int' _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte' with so many lines. The OPTIONS file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/ 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_ Please tell me how to reduce this error. Thanks in advance. With kind regards, -- Dr. Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120709/2fada568/attachment.htm
[Wien] GGA+U and case. ineece
Dear Prof. Blaha and users Is it necessary to use 'case. ineece' in all functionals in the GGA+U method, or it should be used only for Hybrid functional in the GGA+U method? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120708/d8856144/attachment.htm
[Wien] GGA+U and case. ineece
case. ineece is only for hybrid functionals. For GGA+U you need case.indm and case.inorb. On Sun, 8 Jul 2012, ali ghafari wrote: Dear Prof. Blaha and users Is it necessary to use 'case. ineece' in all functionals in the GGA+U method, or it should be used only for Hybrid functional in the GGA+U method? Best Regards Ali
[Wien] (no subject)
Dear WIEN2k users, I am new to WIEN2k. I am using WIEN2k11.1. I follow the link below to calculate the value of U parameter. http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf But, i am not able to do so. A file is also attached in which case.inst, case_upcore.error and steps i am following. I will be very thankful to you all Regards Suhayb Ehsan
[Wien] GGA+U and case. ineece
Dear Prof. Tran Thank you very much for your replay. what about mbj+U? should I use case. ineece ? Best Regards Ali From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, July 9, 2012 9:10 AM Subject: Re: [Wien] GGA+U and case. ineece case. ineece is only for hybrid functionals. For GGA+U you need case.indm and case.inorb. On Sun, 8 Jul 2012, ali ghafari wrote: Dear Prof. Blaha and users Is it necessary to use 'case. ineece' in all functionals in the GGA+U method, or it should be used only for Hybrid functional in the GGA+U method? Best Regards Ali ___ 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/20120709/857ab0df/attachment.htm
[Wien] GGA+U and case. ineece
No, for any method +U, you don't need case.ineece. case. ineece is only for hybrid functionals. On Mon, 9 Jul 2012, ali ghafari wrote: Dear Prof. Tran Thank you very much for your replay. what about mbj+U? should I use case. ineece ? Best Regards Ali From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, July 9, 2012 9:10 AM Subject: Re: [Wien] GGA+U and case. ineece case. ineece is only for hybrid functionals. For GGA+U you need case.indm and case.inorb. On Sun, 8 Jul 2012, ali ghafari wrote: Dear Prof. Blaha and users Is it necessary to use 'case. ineece' in all functionals in the GGA+U method, or it should be used only for Hybrid functional in the GGA+U method? Best Regards Ali ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] How to flip the spins in instgen_lapw
07.07.2012 06:26, Madhav Ghimire wrote: I am trying to view the picture of spins of the selected atoms under various AFM configuration like neel, stripe and zigzag. Dear M. P. Ghimire, Recently I looked at a result of arrows program which allows to visualize forces acting at atoms with nice arrows. Maybe it is possible to take the input file containing forces (scf), and replace forces - arrange them in such a way that they correspond to your desired magnetic structure. Then program arrows prepares input for x-crysden and xcrysden draws: xcrysden --xsf case_forces.xsf Best regards 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.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] new version of Wien2k
Dear Prof. Blaha In the webpage of Wien2k, the new version of UG WIEN2k 12.1 is available. while there?isn'tany new version of code in the webpage. How can I download the new version? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120709/3ba2afc1/attachment.htm
