[Wien] SCF calculation with noncentrosymmetric materials
? a spinpolarized calculation: ? cp case.vsp case.vspup ? cp case.vsp case.vspdn ? cp case.vectorso case.vectorsoup ? x lapw2 -fermi -so -c ? cp case.weight case.weightup ? cp case.weight case.weightdn ? x optic -so -up ? x joint -up --- Do I need some `special' technique to execute the calculation? Or if someone knows the procedure of the calculation I want to do, could you please tell me? Thanks in advance and best regards, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail :geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember. Can you check with a more simple non-centrosymmetric example (something with Zincblende structure) and if it works increase the number of k-points in steps (rerun only lapw1c to have the energy files) Last not least: all inputs are correct ? Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Sonntag, 12. Februar 2012 07:33 An: A Mailing list for WIEN2k users Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials Sorry for having a mistake with the title of the latest mail, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why the program does not work in the case of non-centrosymmetric compounds, but if someone knows how to deal with it, could you tell me? Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Dr. Gerhard. Did you switch to CALC in intrans or did you stay with NOCALC ? This was the cause! It worked after changing NOCALC -- CALC. Thank you very very much. Best, Gaku (12/02/13 21:29), Fecher, Gerhard wrote: Did you switch to CALC in intrans or did you stay with NOCALC ? I guess its clear what the latter means. Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Montag, 13. Februar 2012 13:02 An: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember. Can you check with a more simple non-centrosymmetric example (something with Zincblende structure) and if it works increase the number of k-points in steps (rerun only lapw1c to have the energy files) Last not least: all inputs are correct ? Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Sonntag, 12. Februar 2012 07:33 An: A Mailing list for WIEN2k users Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials Sorry for having a mistake with the title of the latest mail, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why the program does not work in the case of non-centrosymmetric compounds, but if someone knows how to deal with it, could you tell me? Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Dr. Gerhard. Did you switch to CALC in intrans or did you stay with NOCALC ? This was the cause! It worked after changing NOCALC -- CALC. Thank you very very much. Best, Gaku (12/02/13 21:29), Fecher, Gerhard wrote: Did you switch to CALC in intrans or did you stay with NOCALC ? I guess its clear what the latter means. Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Montag, 13. Februar 2012 13:02 An: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember. Can you check with a more simple non-centrosymmetric example (something with Zincblende structure) and if it works increase the number of k-points in steps (rerun only lapw1c to have the energy files) Last not least: all inputs are correct ? Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Sonntag, 12. Februar 2012 07:33 An: A Mailing list for WIEN2k users Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials Sorry for having a mistake with the title of the latest mail, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why the program does not work in the case of non-centrosymmetric compounds, but if someone knows how to deal with it, could you tell me? Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Calculation of the size of Fermi surface
Hello all, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why the program does not work in the case of non-centrosymmetric compounds, but if someone knows how to deal with it, could you tell me? Thanks in advance, Gaku Eguchi (12/02/06 2:13), EGUCHI Gaku wrote: Hello all, Recently I'm trying to find `the size of a Fermi surface' from the result of a band calculation, since the paper :DOI:10.1103/PhysRevB.19.4545 demonstrates how to calculate Fermi velocity and mean free path from the value. If anyone know how to get the value from wien2k with XCrysDen, could you tell me how to do. Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Sorry for having a mistake with the title of the latest mail, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why the program does not work in the case of non-centrosymmetric compounds, but if someone knows how to deal with it, could you tell me? Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Calculation of the size of Fermi surface
Hello all, Recently I'm trying to find `the size of a Fermi surface' from the result of a band calculation, since the paper :DOI:10.1103/PhysRevB.19.4545 demonstrates how to calculate Fermi velocity and mean free path from the value. If anyone know how to get the value from wien2k with XCrysDen, could you tell me how to do. Thanks in advance, Gaku Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Need Help to insstall wien2k
Dear Gavin Abo, SANJAY KUMAR SINGH and WIEN2k users, The reference http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html that I have wrote is for 64-bit version, and if one want to install on 32-bit system, use gcc instead of icc, or it would be failed. Please note that the calculation itself give correct results, but only 1 core is used for the calculation. At present I have no idea how to activate the all cores. Best, Gaku Eguchi (12/01/18 15:48), Gavin Abo wrote: Update 3 rather than 1 is suggested. For update 3 (or update 1) installed in the default location, set the environmental variables for ifort and mkl with the following line in your .bashrc for 64-bit: source /opt/intel/composerxe-2011/bin/compilervars.sh intel64 Only if you are using Intel's icc compiler (instead of an alternative like gcc), then you will have to find the necessary script file somewhere under /opt/intel and source it in the .bashrc as well. For specify a system, use LINUX (Intel ifort 12.0 compiler + mkl) for Composer XE 2011 when running ./siteconfig. Then, the default compiler settings that Wien2k suggests should work. If one has time and are willing to figure it out on their own, one should be able to compile blas and lapack found in the interfaces folder (e.g., /opt/intel/composerxe-2011.3.174/mkl/interfaces/) for their system, then modify the compiler settings to use them rather than letting it use the prebuilt ones by Intel. Of note, a quote from http://www.ehow.com/about_6720668_32-bit-vs_-64-bit.html: If you have less than 4 GB of RAM, moving to 64-bit could actually decrease system performance. Seeing now that you only have 3 GB of RAM, these means you might benefit from using Ubuntu 10.04 LTS 32 bit. I suggest you reference the following Ubuntu 11.04 install instructions, installing on Ubuntu 10.04 should be very similar (if you had checked or followed the mailing list you should have found this): http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html -Correction: 4-3. gunzip *.gz On 1/17/2012 9:11 PM, SANJAY KUMAR SINGH wrote: Respected Prof. Peter Blaha and all wien2k users, I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE 2011 update 1 has been installed. I am installing on Dell inspiron N4110 Intel((R) core(TM) i3 2330M CPU @ 2.2 GHz 3 GB RAM 64 bit operating system. Can any one guide me to give correct settings in .bashrc and settings in compilations. I am waiting for your kind response. I will be very grateful to you all. With Regards, /SANJAY KUMAR SINGH/ SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY GWALIOR - 474 011 (M.P.),INDIA Mobile : +91-9229979962 PHONE : +91-751-2442781 (Office) FAX : +91-751-2442784 ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120118/77fadb38/attachment.htm
[Wien] WIEN2k installation
Dear All, Finally I could come to the phase that my SCF-run converged at 14th cycle. I would upload a report for my installation process, hoping that it'd help someone else who struggle with the installation. It still have some trouble with plotting DOS and so on, but this is probably due to my forgetting the installation of gnuplot. Note that, this is the installation process not for parallel calculation, but for single computer, BY one of a beginner of Linux. I appreciate the all who give me a lot of advices, including the people in the mailing list up to date. Here is the setting: --- CPU: 2.2 GHz Intel Core i7 Memory: 8 GB 1333 MHz DDR3 OS: Ubuntu 11.04, 64bit (installed on Mac OS X Lion10.7.2 via Parallel Desktop 7) Installation process: 0. Install Ubuntu 11.04, and did an update which was launched automatically. (Internet connection is done automatically, or execute `pppoeconf' in a terminal.) 1. Install sun-java-JDK and JRE. 1-1. sudo add-apt-repository ppa: ferramroberto/java 1-2. sudo apt-get update 1-3. sudo apt-cache search sun (to check the Sun-Java files) 1-4. sudo apt-get install sun-java6-jre sund-java6-jdk *Refer `http://d.hatena.ne.jp/a_halka/20110429/1304009116' 2. Install gcc-multilib, rpm etc. 2-1. sudo apt-get install build-essential 2-2. sudo apt-get install gcc-multilib 2-3. sudo apt-get install rpm 2-4. sudo apt-get install openjdk-6-jre-headless 2-5. sudo apt-get install g++ 2-6. Download `libstdc++5_3.3.6-20_amd64.deb' from `http://packages.debian.org/stable/base/libstdc++5' and install it by double-clicking. 2-7. Download `libstdc++5_3.3.6-20_i386.deb' from `http://packages.debian.org/stable/base/libstdc++5'. Don't install yet. 2-8. Go to the directory of `libstdc++5_3.3.6-20_i386.deb' in a terminal and type `sudo bash' to become root. 2-9. dpkg --extract libstdc++5_3.3.6-18_i386.deb ./ 2-10. cd usr/lib 2-11. cp libstdc++.so.5.0.7 /usr/lib32 2-12. cd /usr/lib32 2-13. ln -s libstdc++.so.5.0.7 libstdc++.so.5 *Refer`http://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu/'. 3. Download and Install `Intel Fortran Composer XE Linux, 64bit, 2011 Update3 (2011.3.174)' and `Intel C++ Composer XE Linux, 64bit, 2011 Update3 (2011.3.174)' 3-1. Double click the downloaded `l_fcompxe_intel64_2011.3.174.tar' and expand. 3-2. Go to the generated folder and double click `install.sh', and choose `Run in Terminal'. 3-3. Choose `2' to execute with sudo command. 3-4. `accept', and type Serial number. 3-5. Launch other terminal and type`gedit ~/.bashrc'. 3-6. Add `source /opt/intel/composerxe-2011.3.174/bin/compilervars.sh intel64' to the end of the file. 3-7. Launch another terminal and type `ifort -v' to check whether the installation goes well or not. 3-8. Repeat 3-1 to 3-7 for C++ installation. *Refer `http://cosmo0920.wordpress.com/2010/12/26/ubuntu10-10?intel?- fortran- composer-xe-for-linux???/ ' 4. Install WIEN2k_v11 4-1. In a Terminal, go to the folder of WIEN2k_11.tar. 4-2. tar -xvf WIEN2k_v11.tar 4-3. gunzip .gz 4-4. chmod +x ./expand_lapw 4-5. ./expand_lapw 4-6. ./siteconfig_lapw 4-7. System: Linux (Intel ifort 12.0 compiler + mkl ) 4-8. Compiler: ifort icc 4-9. Compiler options: (Default setting, nothing was changed) Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread 4-10. Parallel execution: No 4-11. Dimention Parameters: (Default setting, nothing was changed) 4-12. Compile 4-13. Perl path: (Default setting, nothing was changed) *Refer`http://www5.hp-ez.com/hp/calculations/page65'. 5. ./userconfig_lapw (Default setting, nothing was changed) 6. sudo gedit /etc/ld.so.conf 6-1. Add `/opt/intel' to the end of the file, and save. 6-2. sudo ldconfig *Refer `http://www.ecs.shimane-u.ac.jp/~stamura/NumericalComputation-Tips.html' 7. Reboot Ubuntu 8. On a terminal, type `w2web' 9. Open FireFox and type URL:`http://ubuntu:7890' 10. Create new session. 11. Generate .struct file with StrutGen. 12. Execute initialize calc. 13. run SCF, and the cycle converged at 14th. 14. Cannot generate .ps file, probably due to the failure of gnuplot. -- Current -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] Error at lapw1 cycle
Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem, because I could run w2web and went through to `Struct- Gen' and `initialize calc.' without any problem. I also ran `./siteconfig' but couldn't find `-O3' option. Yeah it's the problem of memory, but it looks difficult for me to deal imme- diately. I'd like to re-install the Composer XE 2011 Update 3, but I don't know how to find it in the current situation. If someone knows how to obtain it, could you tell me? Best, Gaku Eguchi (11/11/29 0:00), Laurence Marks wrote: You will see from the mailing list (e.g. http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015651.html ) that there is an issue with some of the recent versions of ifort, and by the looks of it the version you are using won't work. One comment. if you do a google search on free(): invalid next size you will see that this is a memory problem. 2011/11/28 EGUCHI Gakugeguchi at scphys.kyoto-u.ac.jp: Hello All, Recently I reinstalled WIEN2k_v11 with the latest ifort and icc (composer_xe_2011_sp1.7.256), or the ifort and gcc to Ubuntu 11.04, and consequently I've fallen into suffering from the following error at the SRC run. Is this also the problem for the compiler, which is difficult to deal with for the beginner? The installation has done without any problem. I executed everything in bash and the setting by userconfig_lapw is done to .bashrc. I'm happy if I could keep using ifort because of the simplicity of the installation. Best, Gaku Eguchi --- LAPW0 END *** glibc detected *** /home/parallels/Downloads/wien2k_v11/lapw1c: free(): invalid next size (normal): 0x024e8f40 *** === Backtrace: = /lib/x86_64-linux-gnu/libc.so.6(+0x78a8f)[0x2b5847c4aa8f] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x73)[0x2b5847c4e8e3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x4a8d0c] /home/parallels/Downloads/wien2k_v11/lapw1c[0x465a9a] /home/parallels/Downloads/wien2k_v11/lapw1c[0x40e828] /home/parallels/Downloads/wien2k_v11/lapw1c[0x442bf3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404ccc] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xff)[0x2b5847bf0eff] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404bc9] === Memory map: 0040-005a6000 r-xp 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007a5000-007b4000 rw-p 001a5000 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007b4000-00a3d000 rw-p 00:00 0 0221c000-033ae000 rw-p 00:00 0 [heap] 2b58447dd000-2b58447fe000 r-xp 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58447fe000-2b584480 rw-p 00:00 0 2b58449fd000-2b58449fe000 r--p 0002 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58449fe000-2b5844a0 rw-p 00021000 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b5844a0-2b5844f8e000 r-xp 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b5844f8e000-2b584518e000 ---p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584518e000-2b584519c000 rw-p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584519c000-2b58451a2000 rw-p 00:00 0 2b58451a2000-2b5845e9a000 r-xp 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5845e9a000-2b5846099000 ---p 00cf8000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5846099000-2b58461f1000 rw-p 00cf7000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b58461f1000-2b58461f4000 rw-p 00:00 0 2b58461f4000-2b584700b000 r-xp 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584700b000-2b584720a000 ---p 00e17000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584720a000-2b584721e000 rw-p 00e16000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584721e000-2b584722e000 rw-p 00:00 0 2b584723d000-2b5847255000 r-xp 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847255000-2b5847455000 ---p 00018000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847455000-2b5847456000 r--p 00018000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847456000-2b5847457000 rw-p 00019000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847457000-2b584745c000 rw-p 00:00 0 2b584745c000-2b58474e r-xp 08:01 3673882 /lib/x86_64-linux-gnu/libm-2.13.so 2b58474e-2b58476df000 ---p 00084000 08:01 3673882 /lib/x86_64-linux-gnu/libm-2.13.so 2b58476df000-2b58476e r--p 00083000 08:01 3673882 /lib/x86_64-linux-gnu/libm-2.13.so 2b58476e-2b58476e1000 rw-p 00084000 08:01 3673882
[Wien] Error at lapw1 cycle
Dear Dr. Maxim Rakitin, Thanks for your reply. But it seems that the download page was already removed. Best regards, Gaku Eguchi (11/11/29 4:08), Maxim Rakitin wrote: Please see my comment there about how to find it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015688.html. Maxim 28.11.2011 22:02, EGUCHI Gaku ?: Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem, because I could run w2web and went through to `Struct- Gen' and `initialize calc.' without any problem. I also ran `./siteconfig' but couldn't find `-O3' option. Yeah it's the problem of memory, but it looks difficult for me to deal imme- diately. I'd like to re-install the Composer XE 2011 Update 3, but I don't know how to find it in the current situation. If someone knows how to obtain it, could you tell me? Best, Gaku Eguchi (11/11/29 0:00), Laurence Marks wrote: You will see from the mailing list (e.g. http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015651.html ) that there is an issue with some of the recent versions of ifort, and by the looks of it the version you are using won't work. One comment. if you do a google search on free(): invalid next size you will see that this is a memory problem. 2011/11/28 EGUCHI Gakugeguchi at scphys.kyoto-u.ac.jp: Hello All, Recently I reinstalled WIEN2k_v11 with the latest ifort and icc (composer_xe_2011_sp1.7.256), or the ifort and gcc to Ubuntu 11.04, and consequently I've fallen into suffering from the following error at the SRC run. Is this also the problem for the compiler, which is difficult to deal with for the beginner? The installation has done without any problem. I executed everything in bash and the setting by userconfig_lapw is done to .bashrc. I'm happy if I could keep using ifort because of the simplicity of the installation. Best, Gaku Eguchi --- LAPW0 END *** glibc detected *** /home/parallels/Downloads/wien2k_v11/lapw1c: free(): invalid next size (normal): 0x024e8f40 *** === Backtrace: = /lib/x86_64-linux-gnu/libc.so.6(+0x78a8f)[0x2b5847c4aa8f] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x73)[0x2b5847c4e8e3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x4a8d0c] /home/parallels/Downloads/wien2k_v11/lapw1c[0x465a9a] /home/parallels/Downloads/wien2k_v11/lapw1c[0x40e828] /home/parallels/Downloads/wien2k_v11/lapw1c[0x442bf3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404ccc] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xff)[0x2b5847bf0eff] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404bc9] === Memory map: 0040-005a6000 r-xp 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007a5000-007b4000 rw-p 001a5000 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007b4000-00a3d000 rw-p 00:00 0 0221c000-033ae000 rw-p 00:00 0 [heap] 2b58447dd000-2b58447fe000 r-xp 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58447fe000-2b584480 rw-p 00:00 0 2b58449fd000-2b58449fe000 r--p 0002 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58449fe000-2b5844a0 rw-p 00021000 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b5844a0-2b5844f8e000 r-xp 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b5844f8e000-2b584518e000 ---p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584518e000-2b584519c000 rw-p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584519c000-2b58451a2000 rw-p 00:00 0 2b58451a2000-2b5845e9a000 r-xp 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5845e9a000-2b5846099000 ---p 00cf8000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5846099000-2b58461f1000 rw-p 00cf7000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b58461f1000-2b58461f4000 rw-p 00:00 0 2b58461f4000-2b584700b000 r-xp 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584700b000-2b584720a000 ---p 00e17000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584720a000-2b584721e000 rw-p 00e16000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584721e000-2b584722e000 rw-p 00:00 0 2b584723d000-2b5847255000 r-xp 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847255000-2b5847455000 ---p 00018000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847455000-2b5847456000 r--p 00018000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847456000-2b5847457000 rw-p 00019000 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13
[Wien] Error at lapw1 cycle
Dear All, Dr. Gavin Abo send me how to download the `Update3' from the Intel' website, and I finally did it. Thanks for your help. Best regards, Gaku Eguchi (11/11/29 14:40), EGUCHI Gaku wrote: Dear Dr. Maxim Rakitin, Thanks for your reply. But it seems that the download page was already removed. Best regards, Gaku Eguchi (11/11/29 4:08), Maxim Rakitin wrote: Please see my comment there about how to find it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015688.html. Maxim 28.11.2011 22:02, EGUCHI Gaku ?: Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem, because I could run w2web and went through to `Struct- Gen' and `initialize calc.' without any problem. I also ran `./siteconfig' but couldn't find `-O3' option. Yeah it's the problem of memory, but it looks difficult for me to deal imme- diately. I'd like to re-install the Composer XE 2011 Update 3, but I don't know how to find it in the current situation. If someone knows how to obtain it, could you tell me? Best, Gaku Eguchi (11/11/29 0:00), Laurence Marks wrote: You will see from the mailing list (e.g. http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015651.html ) that there is an issue with some of the recent versions of ifort, and by the looks of it the version you are using won't work. One comment. if you do a google search on free(): invalid next size you will see that this is a memory problem. 2011/11/28 EGUCHI Gakugeguchi at scphys.kyoto-u.ac.jp: Hello All, Recently I reinstalled WIEN2k_v11 with the latest ifort and icc (composer_xe_2011_sp1.7.256), or the ifort and gcc to Ubuntu 11.04, and consequently I've fallen into suffering from the following error at the SRC run. Is this also the problem for the compiler, which is difficult to deal with for the beginner? The installation has done without any problem. I executed everything in bash and the setting by userconfig_lapw is done to .bashrc. I'm happy if I could keep using ifort because of the simplicity of the installation. Best, Gaku Eguchi --- LAPW0 END *** glibc detected *** /home/parallels/Downloads/wien2k_v11/lapw1c: free(): invalid next size (normal): 0x024e8f40 *** === Backtrace: = /lib/x86_64-linux-gnu/libc.so.6(+0x78a8f)[0x2b5847c4aa8f] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x73)[0x2b5847c4e8e3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x4a8d0c] /home/parallels/Downloads/wien2k_v11/lapw1c[0x465a9a] /home/parallels/Downloads/wien2k_v11/lapw1c[0x40e828] /home/parallels/Downloads/wien2k_v11/lapw1c[0x442bf3] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404ccc] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xff)[0x2b5847bf0eff] /home/parallels/Downloads/wien2k_v11/lapw1c[0x404bc9] === Memory map: 0040-005a6000 r-xp 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007a5000-007b4000 rw-p 001a5000 08:01 1580323 /home/parallels/Downloads/wien2k_v11/lapw1c 007b4000-00a3d000 rw-p 00:00 0 0221c000-033ae000 rw-p 00:00 0 [heap] 2b58447dd000-2b58447fe000 r-xp 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58447fe000-2b584480 rw-p 00:00 0 2b58449fd000-2b58449fe000 r--p 0002 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b58449fe000-2b5844a0 rw-p 00021000 08:01 3673832 /lib/x86_64-linux-gnu/ld-2.13.so 2b5844a0-2b5844f8e000 r-xp 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b5844f8e000-2b584518e000 ---p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584518e000-2b584519c000 rw-p 0058e000 08:01 797568 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b584519c000-2b58451a2000 rw-p 00:00 0 2b58451a2000-2b5845e9a000 r-xp 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5845e9a000-2b5846099000 ---p 00cf8000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b5846099000-2b58461f1000 rw-p 00cf7000 08:01 797580 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b58461f1000-2b58461f4000 rw-p 00:00 0 2b58461f4000-2b584700b000 r-xp 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584700b000-2b584720a000 ---p 00e17000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584720a000-2b584721e000 rw-p 00e16000 08:01 795641 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b584721e000-2b584722e000 rw-p 00:00 0 2b584723d000-2b5847255000 r-xp 08:01 3673910 /lib/x86_64-linux-gnu/libpthread-2.13.so 2b5847255000-2b5847455000 ---p 00018000 08:01 3673910 /lib/x86_64-linux
[Wien] A problem with icc and wien2k
Dear Gerhard H. Fecher and R.K.Thapa Sorry for missing the processor information. processor: intel Atom N270 (1.60 GHz) The PC is an outdated netbook, and I installed just for single PC. Even though, a SRC run for simple bcc Sodium with default setting was finished within one minute. Eguchi (11/02/25 5:45), Gerhard Fecher wrote: Why do you use the ia32 library path and not the emt64, I don't know youre environment but are you sure that you don't mix 32 bit and 64 bit versions ? Ciao Gerhard 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 vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Donnerstag, 24. Februar 2011 13:06 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L:(FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ Wien mailing list 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L: (FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi (11/02/23 23:40), Peter Blaha wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I
[Wien] A problem with icc and wien2k
Thanks. I'd add these 3 options and recompile it. N.B., did you use an energy or select a localization -- I've found the later to be tricky. I used the energy: -6.0 Ry, the default setting (I use w2web), and I do not change any other parameters. (11/02/20 4:21), Laurence Marks wrote: Can you add -traceback to your compilation option, perhaps also -C -g just for lstart. This should give the line where the error is occurring and allow the source to be found. Otherwise it is pure guesswork on anyones part.. N.B., did you use an energy or select a localization -- I've found the later to be tricky. On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jp wrote: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail :geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
The lstart successfully worked by adding `DVC=137.0359895'. I could not notice it if you weren't tell. Thanks. After the lstart, I came across another error during SRC run on w2web. The STDOUT is: LAPW0 END LAPW1 END forrtl: severe (408): fort: (18): Dummy character variable 'COORD' has length 5 which is greater than actual variable length 2 Image PCRoutineLineSource lapw2 081B3053 Unknown Unknown Unknown lapw2 081B1D70 Unknown Unknown Unknown lapw2 081757DE Unknown Unknown Unknown lapw2 081418A4 Unknown Unknown Unknown lapw2 08141BB6 Unknown Unknown Unknown lapw2 08081DB5 d5splt_19 d5splt.f lapw2 08081260 csplit_69 csplit.f lapw2 080E1BF6 l2main_ 1054 l2main_tmp_.F lapw2 080FD509 MAIN__546 lapw2_tmp_.F lapw2 0804A5F4 Unknown Unknown Unknown libc.so.6 411E8BD6 Unknown Unknown Unknown lapw2 0804A501 Unknown Unknown Unknown stop error It looks like there are no errors in compile.msg files and necessary files for LAPW2 (lapw2.def case.struct, case.in2, case.vsp, and case.energy. But I could not open case.vector for a error message`cannot open the file'). It might already be discussed, but I'd ask a favor to give a hint for the problem. I have participated this mailing list for a month. Best regards, G. Eguchi (11/02/20 16:52), Peter Blaha wrote: If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail :geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 Ciao Gerhard 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuentecesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuentecesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge
