[Wien] Electronic density for a given K point.
Hi everyone In the plots from paper? DOI:?10.1002/qua.560230435 (P. Blaha and K. Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the electronic density for a K point, named Delta (which is in between the Gamma and X points) was calculated, as well as for two eigen-values with Delta symmetry. How can we calculate the corresponding electronic density for a given K point? We have searched for information both in the user guide and the Mailig list. thanks in advance. ? Jos? A. Camargo Mart?nez DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/39735344/attachment.htm
[Wien] Syntax error in array constructor (gfortran)
Hello, I encountered the follwoing errors when compiling in SRC_hf with GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3. if there are any options of gfortran to avoid these errors, please advise. // gfortran -ffree-form -O2 -ffree-line-length-none -c calc_exhfvv_tmp_.F calc_exhfvv_tmp_.F:269.22: igv = (/ 1:ng /) 1 Error: Syntax error in array constructor at (1) calc_exhfvv_tmp_.F:272.22: igv = (/ 1:(igs-1),(igs+1):ng /) 1 Error: Syntax error in array constructor at (1) make[1]: *** [calc_exhfvv.o] Error 1 // Or, should I modify the codes as like below? igv = (/ (i, i=1,ng,1) /) Any information would be appreciated. With best regards, Tomo
[Wien] Electronic density for a given K point.
Delta is a direction, not a point ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jose Alfredo Camargo Martinez [sork8686 at yahoo.es] Gesendet: Donnerstag, 21. Februar 2013 05:23 An: Wien2K Betreff: [Wien] Electronic density for a given K point. Hi everyone In the plots from paper DOI: 10.1002/qua.560230435 (P. Blaha and K. Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the electronic density for a K point, named Delta (which is in between the Gamma and X points) was calculated, as well as for two eigen-values with Delta symmetry. How can we calculate the corresponding electronic density for a given K point? We have searched for information both in the user guide and the Mailig list. thanks in advance. Jos? A. Camargo Mart?nez DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F.
[Wien] Electronic density for a given K point.
You can for instance put the coordinates of the desired k-point put into case.klist (ix,iy,iz,i-denominator), then x lapw1 examine case.output1 and find the eigenvalue you want to plot: x lapw2 -all emin emax (where emin/emax should bracket the desired eigenvalue. If the k-point is already in klistm you may simply bracket the eigenvalue very closely, so that no other eigenvalue falls into that region. Am 21.02.2013 05:23, schrieb Jose Alfredo Camargo Martinez: Hi everyone In the plots from paper DOI: 10.1002/qua.560230435 (P. Blaha and K. Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the electronic density for a K point, named Delta (which is in between the Gamma and X points) was calculated, as well as for two eigen-values with Delta symmetry. How can we calculate the corresponding electronic density for a given K point? We have searched for information both in the user guide and the Mailig list. thanks in advance. Jos? A. Camargo Mart?nez DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] reg: supercell calculation
Dear users, I am doing the super-cell calculation for the first time. Is it possible to create the super-cell of having the same space group as the parent structure. Suppose, I have the crystal structure of tetragonal symmetry. When I am creating the super-cell of 2*1*1 or 2*2*1, it is changing the space group tetragonal to the monoclinic type (P-P) In this case if I want my symmetry to be same (Tetragonal) in the super-cell, Is it possible to do in Wien2k. If, it is possible, then what should I do for the same. Thanking you. -- Swetarekha Ram, Research Scholar,
[Wien] reg: supercell calculation
The space group depends on the cell. If you change the cell, you will change the space group (except if the symmetry is very low). In your case, I imagine that you can keep the tetragonal symmetry if you create an adequate supercell (keeping the 4-fold axis symmetry), but the space group will not be preserved. Best Regards Xavier Le 2/21/2013 10:22 AM, Swetarekha Ram a ?crit : Dear users, I am doing the super-cell calculation for the first time. Is it possible to create the super-cell of having the same space group as the parent structure. Suppose, I have the crystal structure of tetragonal symmetry. When I am creating the super-cell of 2*1*1 or 2*2*1, it is changing the space group tetragonal to the monoclinic type (P-P) In this case if I want my symmetry to be same (Tetragonal) in the super-cell, Is it possible to do in Wien2k. If, it is possible, then what should I do for the same. Thanking you.
[Wien] Symmetso-error
004038B3 MAIN__161 main.f kgen 004034FC Unknown Unknown Unknown libc.so.6 2B34A08C0C8D Unknown Unknown Unknown kgen 004033F9 Unknown Unknown Unknown Stop error -- Thank you very much in advance, Waiting for your reply. With Kind regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/4d2a8554/attachment.htm
[Wien] Symmetso-error
kgen 004949E5 Unknown Unknown Unknown kgen 00464DA0 Unknown Unknown Unknown kgen 00459E0A Unknown Unknown Unknown kgen 00459600 Unknown Unknown Unknown kgen 0041E73C Unknown Unknown Unknown kgen 004038B3 MAIN__ 161 main.f kgen 004034FC Unknown Unknown Unknown libc.so.6 2B34A08C0C8D Unknown Unknown Unknown kgen 004033F9 Unknown Unknown Unknown Stop error -- Thank you very much in advance, Waiting for your reply. With Kind regards, Prasenjit Roy Radboud University Nijmegen ___ 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/20130221/5823f428/attachment.htm
[Wien] cat: .ieds: No such file or directory during initso_lapw
Dear Peter and Wien2k users, During the running of initso_lapw, I notice the following if I hit N (or choose no for all types after hitting c) in response to Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: No such file or directory Dr. Gavin Abo pointed out --- This comes from line 154 in the script make_inso_lapw in the $WIENROOT directory. There is code to create the file on line 143 with an echo command. However, the goto statement on line 71 always jumps over the code that seems to create it. My question is: When NO_RLO is in effect, do we still need the file .ieds? Can I simply comment out the line 154 -- cat .ieds $file.inso ? Thanks, Jianxin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/d814ee7b/attachment.htm
[Wien] cat: .ieds: No such file or directory during initso_lapw
This concerns the make_inso_lapw script in Wien2k 12.1. The same script file is different in 11.1. On 2/21/2013 12:40 PM, Zhu, Jianxin wrote: Dear Peter and Wien2k users, During the running of initso_lapw, I notice the following if I hit N (or choose no for all types after hitting c) in response to Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: No such file or directory Dr. Gavin Abo pointed out --- This comes from line 154 in the script make_inso_lapw in the $WIENROOT directory. There is code to create the file on line 143 with an echo command. However, the goto statement on line 71 always jumps over the code that seems to create it. My question is: When NO_RLO is in effect, do we still need the file .ieds? Can I simply comment out the line 154 -- cat .ieds $file.inso ? Thanks, Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/19fc6a6e/attachment.htm
[Wien] trying to install WIEN2k on Ubuntu 12.04 64-bit
MPICH2 via Ubuntu Software Center is probably compiled with gfortran The following command in a terminal might tell you what compiler was usedto make MPICH2: mpif90 -v Most likely you should get a source package from: http://www.mpich.org/downloads/ Then, compile it with ifort (./configure, make, and make install). FFTW3 via Ubuntu Software Centercan workfor serial, but the development package may not have the libfftw3_mpi.a package neededfor mpi. Most likely you should get and compile the source package from: http://www.fftw.org/download.html On 2/21/2013 10:20 PM, Long Zhang wrote: Hello, I am trying to install the current version 12.1 on Ubuntu 12.04 (64-bit). I met some problem related to mpi, can someone please give me some hint? Thanks in advance. The situation is like this, on a freshly installed Ubuntu 12.04 64bit, I installed current version Intel Fortran Composer XE 2013.2.146, and installed MPICH2 and FFTW3 via Ubuntu Software Center. Before run the siteconfig_lapw, I checked which ifort /opt/intel/composer_xe_2013.2.146/bin/intel64/ifort which mpif90 /usr/bin/mpif90 and did the following 3 lines in the terminal source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 export MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl/ Then I run the siteconfig_lapw, and selected system as ifort12+mkl (the first one), selected compilers as ifort and cc, selected finegrained parallel and mpif90, and got error message like this: --- cut1 --- Compile time errors (if any) were: SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [rp] Error 2 SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [cp] Error 2 SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2 --- cut1 --- I looked into SRC_lapw1/compile.msg, and the detailed error is: --- cut2 --- mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback -DParallel -c modules_tmp_.F -- The Open MPI wrapper compiler was unable to find the specified compiler gfortran in your PATH. Note that this compiler was either specified at configure time or in one of several possible environment variables. -- make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_lapw1' make: *** [rp] Error 2 --- cut2 --- It seems OpenMPI was invoked and it looked for gfortran. I don't have gfortran installed at all, but I found I have openmpi installed. I then used Ubuntu Software Center to search openmpi and uninstalled related packages. I restarted the system and repeated the siteconfig_lapw. However I still get error message, not same but similar, it still looks for gfortran, for examplethe SRC_lapw1/compile.msg shows: --- cut3 --- mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback -DParallel -c modules_tmp_.F /usr/bin/mpif90: line 370: gfortran: command not found make[1]: *** [modules.o] Error 127 make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_lapw1' make: *** [rp] Error 2 --- cut3 --- I did not specify to use gfortran anywhere in the setupof siteconfig_lapw, I don't see why mpif90 keeps looking for it. How can I fix this problem? Thanks a lot. Regards, Long Zhang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/ddae90b6/attachment.htm
