Re: [Wien] error in mbj
Hi, There are one or two reasons why this can happen. Some explanations are given in pages 207-208 of the user's guide. Maybe they will help you: www.wien2k.at/reg_user/textbooks/usersguide.pdf F. Tran On Sun, 20 Oct 2013, Amine Slassi wrote: hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom -2.32207 E-top -200.000 please help me cordialy ___ 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
Re: [Wien] Bandstructure plot for SO calculations
You probably plotted the bandstructure for the regular scf-k-mesh. The proper steps after the normal scf cycle are: x lapw1 -band -up x lapw1 -band -dn x lapwso -up x spaghetti -up -so Subject: Bandstructure plot for SO calculations From: saurabh samant saurabhsama...@gmail.com Date: 10/20/2013 10:12 PM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Dear WIEN2k authors users, I have done spin-polarized SO calculation of Ni whose SCF ran successfully. While calculating band structure properties through w2web I got a band-structure plot of different nature which doesn't show the different symmetry points of BZ. Also there are many splitting of the plot. But for spin-polarized calculation without SO of Ni I got a familiar band structure which shows the different symmetry points of the BZ. I am sending both for your reference. Whether for SO calculations the band structure becomes like this or I am doing something wrong while calculating bandstructure with SO. An early response is eagerly awaited. Thanking you, Saurabh Samant -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] (no subject)
Dear Wien2k user, please help me to calculate and locate the file containing Sommerfeld value.___ 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
Re: [Wien] installation issues
When one installs a program, it does not mean you can already use it. You have to make sure that your environment is set properly. For WIEN2k, these two steps are siteconfig and userconfig. Now you have a problem with the Fortran-compiler (ifort+mkl). It was probably installed properly, but you cannot use it properly because you do not have the environment. Since your sysadmin did not configer the ifort environment properly, you need to add a line like the following into your .bashrc : source /whereever_your_ifort_is_installed/opt/intel/composer_xe_2013.4.183/composer_xe_2013.4.183/bin/compilervars.sh intel64 This will set the LD_LIBRARY_PATH variable properly On 10/18/2013 01:47 PM, Lawal Mohammed wrote: Thank you so much Prof. Peter Blaha, Abo Gavin, ... The link you provided help. The issues are now resolved using two commands 1) yum install gnutplot gnuplot-x11 2) yum install perl-CGI in fedora 16 and18. Another issue, in this regard, I got this error /home/mohammed/WIEN2K/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory stop error while running scf, Chakrabarti Shamik suggested that it is because the path for the file (libmkl_intel_lp64.so) is not properly given during compilation of wien2k (during userconfig_lapw). If that is the case, can anybody please tell me how to set the path for that file properly. Thanking you all in advance for your response. Best regards. On Friday, October 18, 2013 3:30 PM, Gavin Abo gs...@crimson.ua.edu wrote: 1- Is gnuplot installed on the non-working systems? Of note, it could be installed with sudo apt-get install gnuplot on older Ubuntu versions. However, I believe you have to use now sudo apt-get install gnuplot gnuplot-x11 on recent Ubuntu versions, since it seems that they decided to remove gnuplot-x11 as a dependency of gnuplot. 2- You likely need to install a missing Perl module. For example, for Fedora: https://ask.fedoraproject.org/question/8330/where-is-perl-module-cgipm-installed/ Since we don't know what operating systems you are using, you can search the Internet or your OS support (manual, forum, etc) on how to install these for your systems. On 10/18/2013 12:27 AM, Lawal Mohammed wrote: Dear users and developers We are having problems with two of our systems, and couldn't figure out what is wrong. Even after checking the mailing list. 1- We couldn't plot our output using rhoplot, For example, when we try electron density plots for TiC, there was no visual. However, it works in some of our systems under the same condition. 2- When I try to copy/upload the original case struct file into a new directory for supercell calculations I got this msg Can't locate CGI.pm in @INC (@INC contains: /usr/local/lib64/perl5 /usr/local/share/perl5 /usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 /usr/share/perl5 .) at /home/mohammed/WIEN2K/SRC_w2web/htdocs/util/upload2.pl line 3. BEGIN failed--compilation aborted at /home/mohammed/WIEN2K/SRC_w2web/htdocs/util/upload2.pl line 3. However, it works on one of our system. If there are any info that anybody may need to assist we will be grateful to provide. With best regards Mohammed lawal universiti Technologi Malaysia ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] Possible bug in lapw2 for parallel LDA+U/SO ?
Is it just me, or does the l2main.F of wien2k.13 contain a copy/paste error where the header lines for the individual atoms in the case.dmatup* files are written: Starting from around line 1550, there are three if blocks governing the output for the cases lorb_atom(jatom,1), lorb_atom(jatom,2) and lorb_atom(jatom,3). In the third case, starting line 1585, we have the WRITE(22,7102) in line 1596 output the same flag value 2 as appropriate for the (jatom,2) case of the preceding block. Surely there must be a 3 here ? The net effect seen is that sumpara reads only half of the values for the first atom (25 as appropriate for flag value 2) and subsequently aborts as it expects to read the integer number of the next atom but is still in the middle of the complex data block of the preceding one. -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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
Re: [Wien] :RTO not present in case.scf (WIEN2k 13.1)
Thanks for the answer. It looks logic to minimize the output during an optimization. Actually, I feel the optimization more fast now. I was using the MSR1a to optimize the internal positions. But, after the optimization I did a new full scf calculation, after save_lapw and init_lapw, and the :RTO was not present. I will check it again. Thanks a lot, Best regards. Yamiel. - Message: 2 Date: Mon, 14 Oct 2013 19:08:47 -0500 From: Laurence Marksl-ma...@northwestern.edu To: A Mailing list for WIEN2k userswien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] :RTO not present in case.scf (WIEN2k 13.1) Message-ID: CANkSMZCFuWGhObj4f8_DEgBv=CU04Yf3oG1G1d6=kpdahum...@mail.gmail.com Content-Type: text/plain; charset=UTF-8 The line is new -- it did not seem sensible (to me) to calculate :RTO when atom positions are changing, only when converging a density. (I was trying to minimize output a little.) This can be changed (i.e. comment out the if statement and corresponding endif) if people want it. On Mon, Oct 14, 2013 at 7:03 PM, Gavin Abogs...@crimson.ua.edu wrote: If SRC_mixer/mixer.F of Wien2k 13.1 is opened in a text editor, it looks like :RTO is printed by line 795. Line 792 seems new: if(.not.useatoms)then This if statement looks like it might not allow printing of :RTO for certain mixing algorithms: MSRxa, where x = 1 or 2 MSECa MSECb :RTO is likely printed for any of the other algorithms (described in the UG or SRC_mixer/README_6.0.pdf) set in case.inm. On 10/14/2013 2:35 PM, Yamiel Abreu Alfonso wrote: Hello WIEN2k Users: I am using WIEN2k 13.1 to calculate hyperfine parameters in semiconductors samples and I use the related values outputs: :EFG :ETA :HFF :RTO I recently updated to the last WIEN2k version (13.1) and the parameter :RTO is not present in the case.scf file after a complete SCF calculation. Did that parameter name change? I should set other options to get that parameter value? I checked the UserGuide and it is still mentioned in the section 4.4 The ?history? file case.scf. :RTOxx Density for atom xx at the nucleus (first radial mesh point) So, it is strange that is not present in the case.scf file. Any comment or answer is really appreciated. Best regards. Yamiel. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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
Re: [Wien] Possible bug in lapw2 for parallel LDA+U/SO ?
Yes, I agree, this must be 3. Please note, that the dmat-files from lapw2 will be uncorrect (except for Gamma-only or FBZ k-meshes. The dmats from lapw2 are therefore not used, but I agree, it could lead to a stupid crash in sumpara if you do it for f-electrons. On 10/21/2013 11:29 AM, Martin Kroeker wrote: Is it just me, or does the l2main.F of wien2k.13 contain a copy/paste error where the header lines for the individual atoms in the case.dmatup* files are written: Starting from around line 1550, there are three if blocks governing the output for the cases lorb_atom(jatom,1), lorb_atom(jatom,2) and lorb_atom(jatom,3). In the third case, starting line 1585, we have the WRITE(22,7102) in line 1596 output the same flag value 2 as appropriate for the (jatom,2) case of the preceding block. Surely there must be a 3 here ? The net effect seen is that sumpara reads only half of the values for the first atom (25 as appropriate for flag value 2) and subsequently aborts as it expects to read the integer number of the next atom but is still in the middle of the complex data block of the preceding one. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] optical properties
Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric for spin up ( here, the compound under study is a semiconductor ), this imaginary compound is not equal to 0 for gap energy ( even for absorption) ! this can be correct !! can you help me nd tell me where is the problem .?? best regards ___ 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
Re: [Wien] optical properties
Dear Imen, Try 0.0 as the broadening parameter in case.inkram. All the best, Luis 2013/10/21 ben amara imen imen.benama...@gmail.com Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric for spin up ( here, the compound under study is a semiconductor ), this imaginary compound is not equal to 0 for gap energy ( even for absorption) ! this can be correct !! can you help me nd tell me where is the problem .?? best regards ___ 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 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
Re: [Wien] Bandstructure plot for SO calculations
Dear Prof. Blaha and WIEN2k users, I tried your suggestions for spin up and the bandstructure is plotted successfully. But after plotting for spinup I gave the corresponding commands for spin-down for which I am getting an error after x lapwso -dn step as follows: [saurabh@saurabh ni]$ x lapw1 -band -dn LAPW1 END 2.777u 0.044s 0:02.83 99.2%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapw1 -band -up LAPW1 END 2.779u 0.039s 0:02.83 98.9%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapwso -dn ERROR IN OPENING UNIT: 9 FILENAME: ./ni.vector STATUS: old FORM:unformatted OPEN FAILED 0.002u 0.005s 0:00.00 0.0%0+0k 0+0io 0pf+0w [saurabh@saurabh ni]$ Sir, plz help to remove the problem. Thanking you, Saurabh Samant On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You probably plotted the bandstructure for the regular scf-k-mesh. The proper steps after the normal scf cycle are: x lapw1 -band -up x lapw1 -band -dn x lapwso -up x spaghetti -up -so Subject: Bandstructure plot for SO calculations From: saurabh samant saurabhsama...@gmail.com Date: 10/20/2013 10:12 PM To: A Mailing list for WIEN2k users w...@zeus.theochem.tuwien.ac.**atwien@zeus.theochem.tuwien.ac.at Dear WIEN2k authors users, I have done spin-polarized SO calculation of Ni whose SCF ran successfully. While calculating band structure properties through w2web I got a band-structure plot of different nature which doesn't show the different symmetry points of BZ. Also there are many splitting of the plot. But for spin-polarized calculation without SO of Ni I got a familiar band structure which shows the different symmetry points of the BZ. I am sending both for your reference. Whether for SO calculations the band structure becomes like this or I am doing something wrong while calculating bandstructure with SO. An early response is eagerly awaited. Thanking you, Saurabh Samant -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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
Re: [Wien] Sommerfeld Coefficient
please help me to calculate and locate the file containing Sommerfeld value. I believe this is given by the Cv/T line in case.outputt after tetra step of DOS calculation (UG section 3.11.2). ___ 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
Re: [Wien] Bandstructure plot for SO calculations
Drar Saurabh, I think you already got what you want by running: (note x lapwso -h tells there's no -dn option, -up indicates spin polarized. ) x lapw1 -band -dn x lapw1 -band -up x lapwso -up With SOC, you are working in (up,dn)- mixed space and up/dn is not a good quantum number anymore. with spaghetti -up, all up+dn bands are plotted already. you can get spin projected state with lapw2 -qtl -up/dn if you need Best, Kyoo 2013/10/22 saurabh samant saurabhsama...@gmail.com Dear Prof. Blaha and WIEN2k users, I tried your suggestions for spin up and the bandstructure is plotted successfully. But after plotting for spinup I gave the corresponding commands for spin-down for which I am getting an error after x lapwso -dn step as follows: [saurabh@saurabh ni]$ x lapw1 -band -dn LAPW1 END 2.777u 0.044s 0:02.83 99.2%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapw1 -band -up LAPW1 END 2.779u 0.039s 0:02.83 98.9%0+0k 0+3032io 0pf+0w [saurabh@saurabh ni]$ x lapwso -dn ERROR IN OPENING UNIT: 9 FILENAME: ./ni.vector STATUS: old FORM:unformatted OPEN FAILED 0.002u 0.005s 0:00.00 0.0%0+0k 0+0io 0pf+0w [saurabh@saurabh ni]$ Sir, plz help to remove the problem. Thanking you, Saurabh Samant On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You probably plotted the bandstructure for the regular scf-k-mesh. The proper steps after the normal scf cycle are: x lapw1 -band -up x lapw1 -band -dn x lapwso -up x spaghetti -up -so Subject: Bandstructure plot for SO calculations From: saurabh samant saurabhsama...@gmail.com Date: 10/20/2013 10:12 PM To: A Mailing list for WIEN2k users w...@zeus.theochem.tuwien.ac.**atwien@zeus.theochem.tuwien.ac.at Dear WIEN2k authors users, I have done spin-polarized SO calculation of Ni whose SCF ran successfully. While calculating band structure properties through w2web I got a band-structure plot of different nature which doesn't show the different symmetry points of BZ. Also there are many splitting of the plot. But for spin-polarized calculation without SO of Ni I got a familiar band structure which shows the different symmetry points of the BZ. I am sending both for your reference. Whether for SO calculations the band structure becomes like this or I am doing something wrong while calculating bandstructure with SO. An early response is eagerly awaited. Thanking you, Saurabh Samant -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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 -- Kyoo Kim, dept of Physics, POSTECH, Pohang , Korea ___ 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
