[Wien] DOS of isolated H atom
Dear WIEN2k community, I am trying to plot DOS for isolated hydrogen atom in a large box (20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5; 0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But when I try to plot the total H DOS or total DOS of the cell, I get zero values. Does anybody have any idea what I did wrong? Is it possible to plot DOS of isolated atoms in principle? Thank you in advance. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru
[Wien] [?? Probable Spam] Re: DOS of isolated H atom
Dear Prof. Fecher, Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Thanks, Maxim 10.09.2012 19:01, Fecher, Gerhard ?: what do you expect when you try to plot the density of states of a single hydrogen atom ? a delta function at -1 Ry ? 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;Maxim Rakitin [rms85 at physics.susu.ac.ru] Gesendet: Montag, 10. September 2012 14:52 An: A Mailing list for WIEN2k users Betreff: [Wien] DOS of isolated H atom Dear WIEN2k community, I am trying to plot DOS for isolated hydrogen atom in a large box (20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5; 0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But when I try to plot the total H DOS or total DOS of the cell, I get zero values. Does anybody have any idea what I did wrong? Is it possible to plot DOS of isolated atoms in principle? Thank you in advance. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/4619ae05/attachment.htm
[Wien] [?? Probable Spam] Re: Re: DOS of isolated H atom
Dear Stefaan, Thanks for useful information. Maxim 10.09.2012 20:08, Stefaan Cottenier ?: Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Have a look in case.outputtup/dn : next to the column with the DOS (exactly the same as the one you find in case.dos1up/dn), you'll find also a column with an accurately calculated integrated DOS. It will jump from zero to one at some place, even if the energy grid is too sparse to capture the DOS-peak itself. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien .
[Wien] Regarding Wien2k parallel installation
Please see http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013890.html how to configure your fftw2 libs. It should help. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 02.07.2012 3:16, Kondaiah Samudrala ?: Dear all, Thank you for correct me. Even i checked with same version of MKL linker flags (11.1/038), i got same error /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): In function `fftwnd_f77_mpi_create_plan_': fftw_f77_mpi.c:(.text+0xfd): undefined reference to `fftw_reverse_int_array' fftw_f77_mpi.c:(.text+0x146): undefined reference to `fftw_reverse_int_array' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi': fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd' fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw' fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd' fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi_destroy_plan': fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi_create_plan': fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan' fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In function `fftw_mpi': fftw_mpi.c:(.text+0x2da): undefined reference to `fftw' fftw_mpi.c:(.text+0x378): undefined reference to `fftw' fftw_mpi.c:(.text+0x418): undefined reference to `fftw' fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw' fftw_mpi.c:(.text+0x52c): undefined reference to `fftw' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585): more undefined references to `fftw' follow /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In function `fftw_mpi_create_plan': fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan' fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0' make: *** [para] Error 2 Please make me correct path. Thanks in advance S.Appalakondaiah ___ 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/20120702/697b95a4/attachment.htm
[Wien] arrows program on Windows
Dear WIEN2k experts, I'm trying to view forces on atoms using *arrows *utility in WIEN2k package (version 9.2). I followed the instructions in the corresponding version of WIEN2k user's guide. I copied my /case.struct /and /case.scf /to /case_initial.struct/ and /case_initial.scf/ respectively. Then I viewed the structure using XCrysDen program (version 1.4) in Windows through X-server and saved the structure as /case_initial.xsf/ file. The command 'x arrow' finished successfully, and it generated *case_initial.forces* file, but in the UG it says that the file should be case_forces.xsf. I tried both commands: xcrysden --xsf case forces.xsf or xcrysden --xsf case_initial.forces As a result I cannot see neither structure nor forces (empty screen in xcrysden). I believe that the problem is connected with the names of the file with forces, but I cannot identify correct name. Could anybody help me to make it working? Should I attach any files? Thanks, Maxim -- Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120516/67d2e91f/attachment.htm
[Wien] Question about units of bulk modulus B0
Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru
[Wien] urgent help required
Hi, The information you provided is not enough to help you. There were some similar posts in the mailing list, e.g.: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011702.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011703.html There is also a description of possible reasons of the error in a mailing list of another calculation package: http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html Search for more information in WIEN2k mailing list. Providing your options can be a good idea. Best regards, Maxim Rakitin Young researcher SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 30.01.2012 12:03, arqum hashmi ?: Dear wien2k users , my system is Intel(R) Xeon(R) CPU E5440 @ 2.83GHz. i used suse linux. i used ifort compiler 10.1.008 and mkl library is 10.1.0.015. i installed the wien2k version 11 succesfully. after installing succesfully, i run the example of TiC. when i run the Scf cycle it gives this error below. LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2 0812197B Unknown Unknown Unknown lapw2 0809F9CF read_vec_ 99 read_vec_tmp_.F lapw2 0807FB2E l2main_ 632 l2main_tmp_.F lapw2 0809344B MAIN__564 lapw2_tmp_.F lapw2 0804A491 Unknown Unknown Unknown libc.so.6 5620D8AC Unknown Unknown Unknown lapw2 0804A3D1 Unknown Unknown Unknown stop error please tell me why this error occured and whats its solution. i will be very thankful to you. thanks and regards arqum hashmi ___ 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/20120130/3812af2a/attachment.htm
[Wien] Intel Composer xe sp1.8.273
Hi Marcin, I tried l_fcompxe_2011.8.273.tgz on my Open SUSE 12.1 (Intel Core 2 Duo processor) with WIEN2k 11.1, it compiles and works fine without any problems. Update 6 on this system produced crashes on the same calculation. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 25.01.2012 18:41, Marcin Kowalik ?: Dear Wien2k users, Could You tell if is the Intel Composer 2011 XE sp1.8.273 defective like version 1.6 (update 6)? I have a problem with lapw1 crash in very first second of calculations with message: ?error: command .../wien2k/lapw1 lapw1.def failed?. I have tried several different settings of compiler options, but with no success. The search engine for this group is not very effective and I have not been able to find answer to my question.
[Wien] help
It seems that the problem can be with messed real and complex input parameters. Do you have TiC.in2 file in the directory? Did you use w2web to create the calculation? If so, did you check 'complex calculation (no inversion)' check box on the 'Check info' page of w2web? There is not enough information to help you now. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 26.12.2011 12:14, arqum hashmi ?: --- On *Sun, 12/25/11, arqum hashmi /arqumhashmi at yahoo.com/* wrote: From: arqum hashmi arqumhashmi at yahoo.com Subject: help To: wien-request at zeus.theochem.tuwien.ac.at Date: Sunday, December 25, 2011, 9:58 PM dear users i am new user of wien2k. firstly i run the TiC example, and i find error in calculating DOS i am runing wien2k version10 pentium (R) dual core Xenon processor operating system is linux fortran compiler 11.0.074 math libraries 10.1.0.015 Yes, I have already browsed the archives AND READ THE USERS GUIDE and the FAQ pages Peter provides, but I couldn't solve my problem that way. i have following error during DOS, please guide me about this Commandline: *x lapw2 -so -qtl * Program input is: ** forrtl: severe (24): end-of-file during read, unit 5, file /home/hashumi/WIEN2k/TiC/TiC.in2c Image PCRoutineLineSource lapw2c 0810B1CB Unknown Unknown Unknown lapw2c 0810A7EB Unknown Unknown Unknown lapw2c 080CF1DE Unknown Unknown Unknown lapw2c 0809EAF8 Unknown Unknown Unknown lapw2c 0809E782 Unknown Unknown Unknown lapw2c 080B51E1 Unknown Unknown Unknown lapw2c 080860FE MAIN__199 lapw2_tmp_.F lapw2c 0804A611 Unknown Unknown Unknown libc.so.6 563E8BE5 Unknown Unknown Unknown lapw2c 0804A541 Unknown Unknown Unknown 0.008u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w error: command /home/hashumi/WIEN2k/lapw2c lapw2.def failed ___ 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/20111226/9963ff8a/attachment.htm
[Wien] thanks
I meant if you selected/checked that option: In a case of TiC you shouldn't do it, bacause you have TiC.in2 without 'c' letter in the end of the name, which means 'real' calculation. Maxim 26.12.2011 12:55, arqum hashmi ?: thanks a lot sir Maxim Rakitin of your guidance. yes i used w2web and i have TiC.in2 file. but i did not under stand your this sentence.did you check 'complex calculation (no inversion)' check box on the 'Check info' page of w2web? thanks and regards ___ 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/20111226/09caaf55/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: ajjedhdc.png Type: image/png Size: 6740 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111226/09caaf55/attachment.png
[Wien] help
Try 'x dstart' NOT 'x dstart -c'. Send us a detailed log of what you do during the initialization of the calculation. It's very difficult to guess what you have on your computer and what commands you enter. Maxim 26.12.2011 14:03, arqum hashmi ?: dear users Thanks a lot especially sir Maxim but when i stat my calculations with complex i find error in start in initalize calculation and the error is Commandline: *x dstart -c* Program input is: ** DSTART - Error 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w and in error file the error is /home/hashumi/WIEN2k/TiC/dstart.error 'DSTART' - can't open unit: 15 'DSTART' -filename: TiC.in2c 'DSTART' - status: old form: formatted whats this error means and how i can remove this. i will be very gratified to you. ___ 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/20111226/2150b0c2/attachment.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
Dear all, As for Intel compilers/mkl, Update 4 of Intel Composer XE works fine with different WIEN2k versions (I tested it on 09.2 and 11.1). Dest regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 22.12.2011 18:10, Gavin Abo ?: Dear Sufyan, It might be a compiler/mkl problem. Most of the Intel Fortran composer xe compilers don't seem to work with Wien2k (they are giving runtime memory errors like you have reported). It looks like you are using Update 6: composer_xe_2011_sp1.6.233 Since you have an Intel processor, you should try using Update 3 of composer xe and see if the error goes away. A previous post for Update 3: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015781.html It looks like Intel recently released a Update 8 (on 14 Dec 2011). However, I haven't tested or heard from /Intel processor/ user's of Wien2k whether it works or is bad too. Kind Regards, Gavin On 12/22/2011 5:17 AM, sufyan wrote: Dears users, i am new user in wien2k community and i need your help ,i use the version WIEN11.1 on (opensuse, INTEL I5 64) first i run the example of TiC in the user guide and it works very well . but when i run my case i have: Commandline: runsp_lapw -i 560 -ec 0.0001 -cc 0.01 -NI has been sent to system for execution cd /home/sufyan2020/WIEN2k/EuMn2O5;runsp_lapw -i 560 -ec 0.0001 -cc 0.01 -NI LAPW0 END *** glibc detected *** /home/sufyan2020/WIENROOT/lapw1: malloc(): memory corruption: 0x018bde90 *** === Backtrace: = /lib64/libc.so.6[0x2b9e85ab3c76] /lib64/libc.so.6[0x2b9e85ab6d0e] /lib64/libc.so.6(__libc_malloc+0x79)[0x2b9e85ab8a59] /home/sufyan2020/WIENROOT/lapw1[0x4a99b3] /home/sufyan2020/WIENROOT/lapw1[0x481824] /home/sufyan2020/WIENROOT/lapw1[0x480a14] /home/sufyan2020/WIENROOT/lapw1[0x485128] /lib64/libpthread.so.0[0x2b9e8510bc00] /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so[0x2b9e94a4ea10] === Memory map: 0040-005a7000 r-xp 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007a6000-007a7000 r--p 001a6000 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007a7000-007b6000 rw-p 001a7000 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007b6000-01a41000 rw-p 00:00 0 [heap] 2b9e82646000-2b9e82664000 r-xp 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82664000-2b9e82666000 rw-p 00:00 0 2b9e82863000-2b9e82864000 r--p 0001d000 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82864000-2b9e82865000 rw-p 0001e000 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82865000-2b9e82df3000 r-xp 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e82df3000-2b9e82ff2000 ---p 0058e000 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e82ff2000-2b9e8300 rw-p 0058d000 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e8300-2b9e83005000 rw-p 00:00 0 2b9e83005000-2b9e83d3f000 r-xp 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e83d3f000-2b9e83f3f000 ---p 00d3a000 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e83f3f000-2b9e8409d000 rw-p 00d3a000 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e8409d000-2b9e840a1000 rw-p 00:00 0 2b9e840a1000-2b9e84eb7000 r-xp 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e84eb7000-2b9e850b6000 ---p 00e16000 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e850b6000-2b9e850c9000 rw-p 00e15000 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e850c9000-2b9e850da000 rw-p 00:00 0 2b9e850fd000-2b9e85113000 r-xp 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85113000-2b9e85313000 ---p 00016000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85313000-2b9e85314000 r--p 00016000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85314000-2b9e85315000 rw-p 00017000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85315000-2b9e85319000 rw-p 00:00 0
[Wien] Error at lapw1 cycle
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.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
[Wien] Error at lapw1 cycle
Dear EGUCHI Gaku, There was a dot at the end of the link, so the mailing list made the link with this dot. Remove the dot or use this link: http://registrationcenter-download.intel.com/akdlm/irc_nas/2096/l_fcompxe_2011.3.174.tgz http://registrationcenter-download.intel.com/akdlm/irc_nas/2096/l_fcompxe_2011.3.174.tgz. Best regards, Maxim 29.11.2011 11:40, EGUCHI Gaku ?: 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
[Wien] core dumped
Try this link: http://registrationcenter-download.intel.com/akdlm/irc_nas/2096/l_fcompxe_2011.3.174.tgz. I hope it's not prohibited in the mailing list to publish links to the Intel compilers. Actually you can follow the link which Intel sent you after the registration, then select a product and http-type of download. After that click download now, but cancel pop-up window. Now you are able to select the version of the Fortran compiler to download: Maxim 11.11.2011 12:01, susanta mohanta ?: thanks for your reply. can you provide me the link to download the version you said. whenever I am trying, I am getting the latest version fron intel site. with regards susanta 2011/11/10 Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Hi Susanta, It looks like you are using update 7 of composer xe: l_fcompxe_intel64_2011.*7*.256 First, try compiling with -O1 instead of -O2. If you still get an error, it is probably another broken version 12 of the ifort compiler for Wien2k. Update 3 seems to be stable, l_fcompxe_intel64_2011.3.174 If you want to save time, try compiling with update 3 and the -O1. Gavin On 11/10/2011 6:05 AM, susanta mohanta wrote: Dear Prof. Blaha and wien2k users, I have successfully compiled wien2k 11.1 (current) version with Fedora 15 in intel i7 (6 cores, 12 processors) machine. While running a test case in lapw1 its showing core dumped and lapw1.def failed. My compiler options are as below current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64 -lsvml -openmp -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread error: command /home/surendra/wien2k/lapw1 uplapw1.def failed 56.313u 1.337s 0:16.06 358.9%0+0k 0+2296io 0pf+0w lapw1 -up (17:20:45) Abort (core dumped) lapw0 (17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w cycle 1 (Thu Nov 10 17:20:13 IST 2011) (400/99 to go) start (Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go) using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k on mishra with PID 4120 Calculating Sm_Cr in /root/wien_simuls/Sm_Cr I am using the current ifort i.e. composer_xe_2011_sp1 (l_fcompxe_intel64_2011.7.256). can anyone suggest what can be the problem ? thanking in advance with regards susanta ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2011/4939bfac/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: bfagcggg.png Type: image/png Size: 13459 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2011/4939bfac/attachment.png
[Wien] errors during instalation.
Did you source Intel environment variables? They can be found in intel install dir in bin directory. Could you please provide a log of the installation? Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 08.11.2011 7:21, Gavin Abo ?: The latest version of ifort (Composer XE 2011 Update 7) will likely not compile Wien2k correctly. Try Composer XE 2011 Update 3 (composerxe-2011.3.174), it seems stable for Wien2k. The lapw0 error is probably because you need to change the compiler optimization flag to -O1. By default, it might be -O3, which has been known to break code loops using ifort 12. In the directory of Wien2k files, try the following command to rerun the installation in the terminal: ./siteconfig_lapw Alternatively, you can type: ./siteconfig - Selecting the O option should take you where you can check or set the compiler flag to -O1. Also, try searching the mailing list archive (http://www.wien2k.at/reg_user/index.html) for similar discussions. Hope this helps. On 11/7/2011 2:08 PM, Zahra Talebi wrote: Hi dear user, We tried to instal the new version of wien with the latest version of ifort on our university computer. our computer have centos 5.5 and is 32 bit. During the instalation, we accept any recomendation that the program give us, but at the end of instalation we got alot of errors. we didn`t know how to solve the errors, for now we can open the wien page after typing w2web in the terminal but when we try to run an example in the begining of run it will give an error and would say it cannot find lapw0. There is a part during instalation which wien ask us about the address of library and some things else in that place we just accept what the computer had recommend, but now we think we have to change it. How can we go back to that part? Do we have to start instalation again. I am sorry if my question is so bad, I just don`t know how I have to explaina bout my problem. thanks for your help ___ 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/2008/9c72d5cb/attachment.htm
[Wien] bug in join_vectorfiles
Dear Prof. Blaha, What areas can whis bug affect on previous builds? Will it cause any problems with usual runsp/min_lapw calculations? Thanks. Best regards, Maxim Rakitin Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 19.09.2011 17:37, Peter Blaha ?: Thank's. I can confirm the problems and solution your email. It will be fixed in the next release. Am 19.09.2011 13:34, schrieb katrusiat: Hi, I've found a bug in join_vectorfiles (folder SRC_trig). To remove it, do the following replacements: 1) file util.f, line 46 read(unit,(A16,I2))dummy,mult == read(unit,(A15,I2))dummy,mult 2) file util.f, line ~ 102 read(unit_struct,(A16,I2))dummy,mult == read(unit_struct,(A15,I2))dummy,mult Bests, Kateryna Foyevtsova ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Different Rmt's for atoms of one type
Dear WIEN2k community, Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe? I need to calculate total energy of a systems containing one interstitial carbon atom in bcc iron matrix. Carbon has quite large MT-radius comparing with H atom, so StructGen sets Rmt(Fe) to 1.59 a.u. and Rmt(C) to 1.41 a.u. for lattice constant 5.394 a.u. In some papers (C. Domain et al., PRB 69, 144112 (2004)) Rmt(C) is even large than I got (~1.6 a.u.) and Rmt(Fe) is also much larger (~2.4 a.u.). But if I use the radii from the article, WIEN2k doesn't allow me to perform further procedures - nn gives me information about overlapping spheres. Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms? Thanks in advance for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru
[Wien] Different Rmt's for atoms of one type
Thank you Evgenia, I've already seen that link, but I'd like to get information why it is not possible from physical point of view. Maxim 21.04.2011 16:53, ??? ?: Dear Maxim, identical elements should have identical RMT's. This link might help you http://www.wien2k.at/reg_user/faq/rmt.html . 2011/4/21 Maxim Rakitin rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru Dear WIEN2k community, Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe? I need to calculate total energy of a systems containing one interstitial carbon atom in bcc iron matrix. Carbon has quite large MT-radius comparing with H atom, so StructGen sets Rmt(Fe) to 1.59 a.u. and Rmt(C) to 1.41 a.u. for lattice constant 5.394 a.u. In some papers (C. Domain et al., PRB 69, 144112 (2004)) Rmt(C) is even large than I got (~1.6 a.u.) and Rmt(Fe) is also much larger (~2.4 a.u.). But if I use the radii from the article, WIEN2k doesn't allow me to perform further procedures - nn gives me information about overlapping spheres. Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms? Thanks in advance for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Evgeniya Kabliman. Insitute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC, A-1060 Vienna, Austria Tel: +43 1 58801 15674Fax: +43 1 58801 15698 evgeniya at theochem.tuwien.ac.at mailto:evgeniya at theochem.tuwien.ac.at http://www.imc.tuwien.ac.at ___ 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/20110421/2d8b9525/attachment.htm
[Wien] Different Rmt's for atoms of one type
Thank you Laurence and Evgenia, Laurence, do you mean x_lapw script which attached to 2 emails in the mailing list? 1) [Wien] severe bug in x_lapw by Peter Blaha on 22.06.2010 2:03. 2) Re: [Wien] LAPW2 crashed in parallel mode by Peter Blaha on 01.07.2010 16:09. Thanks a lot for your help. Maxim 21.04.2011 19:57, ??? ?: Maxim, perhaps, you are interesting in calculation of the formation energies. And therefore, I am personally not sure, how is then better (and correct) to estimate this value when Fe atoms have different RMT's in one supercell. As Laurence very well explained, when you use different RMTs for the Fe in effect you make them different. 2011/4/21 Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu An approximate explanation, but first a caveat: dealing with small RMT's in Wien2k is not completely trivial. In Wien2k you have two different basis sets, a radial grid + orbitals inside the RMT, plane waves outside. If you use different RMTs for the Fe in effect you make them different. For instance, try setting up a Fe cell with two different RMTs (i.e. a supercell), converge it then do aim. You will find that there has been a small charge transfer between the Fe's, which will go to zero as you increase RKMAX. For your problem, I would go beyond setrmt (which is OK, but not always optimal) and use a smaller RMT for the C (maybe 1.3) and increase that for the Fe. You will have to do this by hand. Be careful about going too small with the C as if you do you will lose core charge (although .lcore helps); you also need to be careful about losing core electrons from the Fe. In both cases look in case.outputm to see how far the core integrals are from integers. Scale RKMAX so RKMAX/min(RMT) is roughly the same (e.g. 3.5), although you need to add a bit when you decrease the RMTs. Probably something like 5-6 should be good for your problem. How to chose the right RMTs? I don't have any great wisdom, others might have. I tend to use RMTCheck (look in the mailing list, or I can ask Peter to add it to the contributed software) and check that the step in the gradients at the RMT for the different atoms are comparable. In most cases this gives results similar to setrmt. In principle you can also do calculations for different values with RKMAX/min(RMT) fixed and look for the minimum energy -- the few times I've done this the results are about the same. Another method would be to try and balance the charge lost in the core integrals, which gives a similar result. 2011/4/21 Maxim Rakitin rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru: Thank you Evgenia, I've already seen that link, but I'd like to get information why it is not possible from physical point of view. Maxim 21.04.2011 16:53, ??? ?: Dear Maxim, identical elements should have identical RMT's. This link might help you http://www.wien2k.at/reg_user/faq/rmt.html . 2011/4/21 Maxim Rakitin rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru Dear WIEN2k community, Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe? I need to calculate total energy of a systems containing one interstitial carbon atom in bcc iron matrix. Carbon has quite large MT-radius comparing with H atom, so StructGen sets Rmt(Fe) to 1.59 a.u. and Rmt(C) to 1.41 a.u. for lattice constant 5.394 a.u. In some papers (C. Domain et al., PRB 69, 144112 (2004)) Rmt(C) is even large than I got (~1.6 a.u.) and Rmt(Fe) is also much larger (~2.4 a.u.). But if I use the radii from the article, WIEN2k doesn't allow me to perform further procedures - nn gives me information about overlapping spheres. Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms? Thanks in advance for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Evgeniya Kabliman. Insitute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC, A-1060 Vienna, Austria Tel: +43 1 58801 15674Fax: +43 1 58801 15698 evgeniya
[Wien] Different Rmt's for atoms of one type
Unfortunately I haven't got the SRC_RMTCheck in my WIEN2k install dir, maybe because I use 8.3 version. Could you please send it to me or publish on the WIEN2k web site? Thanks, Maxim 21.04.2011 21:39, Laurence Marks ?: No, SRC_RMTCheck (search for RMTCheck). If you cannot find it, let me know -- I have to teach in a few minutes... 2011/4/21 Maxim Rakitinrms85 at physics.susu.ac.ru: Thank you Laurence and Evgenia, Laurence, do you mean x_lapw script which attached to 2 emails in the mailing list? 1) [Wien] severe bug in x_lapw by Peter Blaha on 22.06.2010 2:03. 2) Re: [Wien] LAPW2 crashed in parallel mode by Peter Blaha on 01.07.2010 16:09. Thanks a lot for your help. Maxim 21.04.2011 19:57, ??? ?: Maxim, perhaps, you are interesting in calculation of the formation energies. And therefore, I am personally not sure, how is then better (and correct) to estimate this value when Fe atoms have different RMT's in one supercell. As Laurence very well explained, when you use different RMTs for the Fe in effect you make them different. 2011/4/21 Laurence MarksL-marks at northwestern.edu An approximate explanation, but first a caveat: dealing with small RMT's in Wien2k is not completely trivial. In Wien2k you have two different basis sets, a radial grid + orbitals inside the RMT, plane waves outside. If you use different RMTs for the Fe in effect you make them different. For instance, try setting up a Fe cell with two different RMTs (i.e. a supercell), converge it then do aim. You will find that there has been a small charge transfer between the Fe's, which will go to zero as you increase RKMAX. For your problem, I would go beyond setrmt (which is OK, but not always optimal) and use a smaller RMT for the C (maybe 1.3) and increase that for the Fe. You will have to do this by hand. Be careful about going too small with the C as if you do you will lose core charge (although .lcore helps); you also need to be careful about losing core electrons from the Fe. In both cases look in case.outputm to see how far the core integrals are from integers. Scale RKMAX so RKMAX/min(RMT) is roughly the same (e.g. 3.5), although you need to add a bit when you decrease the RMTs. Probably something like 5-6 should be good for your problem. How to chose the right RMTs? I don't have any great wisdom, others might have. I tend to use RMTCheck (look in the mailing list, or I can ask Peter to add it to the contributed software) and check that the step in the gradients at the RMT for the different atoms are comparable. In most cases this gives results similar to setrmt. In principle you can also do calculations for different values with RKMAX/min(RMT) fixed and look for the minimum energy -- the few times I've done this the results are about the same. Another method would be to try and balance the charge lost in the core integrals, which gives a similar result. 2011/4/21 Maxim Rakitinrms85 at physics.susu.ac.ru: Thank you Evgenia, I've already seen that link, but I'd like to get information why it is not possible from physical point of view. Maxim 21.04.2011 16:53, ??? ?: Dear Maxim, identical elements should have identical RMT's. This link might help you http://www.wien2k.at/reg_user/faq/rmt.html . 2011/4/21 Maxim Rakitinrms85 at physics.susu.ac.ru Dear WIEN2k community, Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe? I need to calculate total energy of a systems containing one interstitial carbon atom in bcc iron matrix. Carbon has quite large MT-radius comparing with H atom, so StructGen sets Rmt(Fe) to 1.59 a.u. and Rmt(C) to 1.41 a.u. for lattice constant 5.394 a.u. In some papers (C. Domain et al., PRB 69, 144112 (2004)) Rmt(C) is even large than I got (~1.6 a.u.) and Rmt(Fe) is also much larger (~2.4 a.u.). But if I use the radii from the article, WIEN2k doesn't allow me to perform further procedures - nn gives me information about overlapping spheres. Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms? Thanks in advance for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Evgeniya Kabliman. Insitute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC, A-1060 Vienna, Austria Tel: +43 1 58801 15674Fax: +43 1 58801 15698 evgeniya at theochem.tuwien.ac.athttp://www.imc.tuwien.ac.at ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] A problem about the parallel compilation
'l' letter at the end of .html was missed. Correct link is http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013900.html 28.02.2011 11:08, Maxim Rakitin ?: Hi, Please see this link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013900.htm Perhaps this can help you. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru 28.02.2011 9:38, ??? ?: Hi all, I am compiling Wien2K10 with Intel ifort 11.1 + MKL 10.2, and the serial compilation is Okay. However, the parallel compilation always encounter errors below: fftw_para.o: In function `exec_fftw_para_': fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_' fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_' fftw_para.o: In function `init_fftw_para_': fftw_para.F:(.text+0x101): undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.F:(.text+0x129): undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.F:(.text+0x14d): undefined reference to `fftwnd_f77_mpi_local_sizes_' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/home/morosanlab/Wien2k/SRC_lapw0' make: *** [para] Error 2 The OPTION file is listed below: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/fftw2/lib/ -lfftw_mpi -lfftw -lm $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ The OS on my computer is Ubuntu 10.04 LTS, and mpich-2.1.3.2 and fftw-2.1.5 were installed with ifort (mpich1 can't be compiled). Do you have ever encountered such problem? Thanks! Jiakui Wang ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110228/2cbf0391/attachment.htm
[Wien] Segmentation fault occured
Hi, Did you try to compile lapw1 with any debug options? I would suggest to use -CB or even -C option of ifort with -g and -traceback. Does it occure on a large supercell or even with 2 atoms cell from TiC example? Let us know the options of compilation and the output after run a parallel calculation. Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 16.12.2010 14:10, msoumeli at physics.auth.gr ?: Dear Wien2k users, I am using the latest version of WIEN2k (WIEN2k_10.1 Release 7/6/2010). Segmentation fault occures during the scf in lapw1 and lapw2. I have tried using the example structure files in case my structure caused the problem but the same error occures in both parallel and serial calculations. The following lines are from the error in lapw1para: starting parallel lapw1 at Thu Dec 16 10:54:24 EET 2010 - starting parallel LAPW1 jobs at Thu Dec 16 10:54:24 EET 2010 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs [1] 20134 -- MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD with errorcode 91. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -- w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault -- mpirun has exited due to process rank 0 with PID 20139 on node s-hirem1.physics.auth.gr exiting without calling finalize. This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -- [s-hirem1.physics.auth.gr:20135] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [s-hirem1.physics.auth.gr:20135] Set MCA parameter orte_base_help_aggregate to 0 to see all help / error messages [1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) .time1_$loop localhost localhost localhost localhost localhost localhost localhost localhost(560) Child id 0 SIGSEGV, contact developers Child id 1 SIGSEGV, contact developers Child id 2 SIGSEGV, contact developers Child id 3 SIGSEGV, contact developers Child id 4 SIGSEGV, contact developers Child id 5 SIGSEGV, contact developers Child id 6 SIGSEGV, contact developers Child id 7 SIGSEGV, contact developers 0.328u 0.268s 0:01.17 49.5% 0+0k 0+0io 73pf+0w InN.scf1_1: No such file or directory. Summary of lapw1para: localhost k=0 user=0 wallclock=0 0.384u 0.424s 0:03.33 24.0% 0+0k 0+0io 73pf+0w Does anyone know how to fix this? Could there be a problem from the installation of the latest version? Thanks in advance, M.Soumelidou ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Dear Laurence and Hamid, I also had such type of problem a week ago. I have these messages on lstart phase of initialization: echo -e 13\n-7.0 | x lstart 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 (193): Run-Time Check Failure. The variable 'insld_$DVC' is being used without being defined Image PCRoutineLineSource lstart 004C787A Unknown Unknown Unknown lstart 004C63F5 Unknown Unknown Unknown lstart 0047E006 Unknown Unknown Unknown lstart 0044BDF5 Unknown Unknown Unknown lstart 0044C8A8 Unknown Unknown Unknown lstart 0040CC6A insld_ 57 insld.f lstart 00422C56 MAIN__136 lstart.f lstart 0040341C Unknown Unknown Unknown libc.so.6 2B34DAEF9B7D Unknown Unknown Unknown lstart 00403319 Unknown Unknown Unknown 0.000u 0.000s 0:00.00 0.0% 0+0k 0+56io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed In my case I compiled lstart using Intel Composer software (ifort 12.0) with the following options: -FR -mp1 -w -prec_div -pc80 -pad -align -ip -DINTEL_VML -O3 -xHost -C -g -traceback The -traceback option doesn't return all necessary info, so -C and -g options give more details. I haven't found the reason of the error and decided to use ifort 11 instead. In this case there are no error messages. Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 02.12.2010 21:57, Laurence Marks ?: Add -traceback to the compile options (edit the Makefile for lstart), recompile, rerun and give the line number where there is a crash. 2010/12/2 Hamid Abbaszadehabbaszadeh.h at gmail.com: Hi, I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 without any error or warring. But in TiC case, lstart return this Commandline: x lstart -up Program input is: 13 -6.0 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 PCRoutineLineSource lstart 004A9608 Unknown Unknown Unknown Stack trace terminated abnormally. 0.000u 0.002s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /opt/WIEN2k/lstart uplstart.def failed What is wrong? On Fri, Nov 19, 2010 at 5:24 PM, C?sar de la Fuentecesar at unizar.es wrote: It works. Thanks you.! -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: viernes, 19 de noviembre de 2010 14:46 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ? But, how you could fix the compilation error #5012 Cannot open include file 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? You have to setup your environment properly by sourcing two setup files for compiler and mkl. I guess, siteconfig even recommends this to you, otherwise search the old mailinglist. I've also found an additional compilation error probably because some kind of incompatibility between wien2k-10.1 and the new intel software: /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c W2kutils.c(131): warning #167: argument of type void (*)() is incompatible with parameter of type __sighandler_t signal ( SIGINT, w2ksignal_int ); /* Interrupt */ Also this was discussed in the mailing list before, but probably is only a warning. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem
[Wien] LAPW2 crashed when running in parallel
Hi, It looks like Intel's mpirun doesn't have '-machinefile' option. Instead of this it has '-hostfile' option (form here: http://downloadmirror.intel.com/18462/eng/nes_release_notes.txt). Try 'mpirun -h' for information about options and apply appropriate. Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 01.11.2010 4:56, Wei Xie ?: Dear all WIEN2k community members: We encountered some problem when running in parallel (K-point, MPI or both)--the calculations crashed at LAPW2. Note we had no problem running it in serial. We have tried to diagnose the problem, recompile the code with difference options and test with difference cases and parameters based on similar problems reported on the mail list, but the problem persists. So we write here hoping someone can offer us some suggestion. We have attached related files below for your reference. Your replies are appreciated in advance! This is a TiC example running in both Kpoint and MPI parallel on two nodes /r1i0n0/ and /r1i0n1/ (8cores/node): *1. **stdout **(abridged) * MPI: invalid option -machinefile real0m0.004s user0m0.000s sys0m0.000s ... MPI: invalid option -machinefile real0m0.003s user0m0.000s sys0m0.004s TiC.scf1up_1: No such file or directory. LAPW2 - Error. Check file lapw2.error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory *rm: cannot remove `.in.tmp1': No such file or directory* * * *2. TiC.dayfile (abridged) * ... start (Sun Oct 31 16:25:06 MDT 2010) with lapw0 (40/99 to go) cycle 1 (Sun Oct 31 16:25:06 MDT 2010) (40/99 to go) lapw0 -p(16:25:06) starting parallel lapw0 at Sun Oct 31 16:25:07 MDT 2010 .machine0 : 16 processors invalid local arg: -machinefile 0.436u 0.412s 0:04.63 18.1%0+0k 2600+0io 1pf+0w lapw1 -up -p (16:25:12) starting parallel lapw1 at Sun Oct 31 16:25:12 MDT 2010 - starting parallel LAPW1 jobs at Sun Oct 31 16:25:12 MDT 2010 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1) r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1(1) r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1)Summary of lapw1para: r1i0n0 k=0 user=0 wallclock=0 r1i0n1 k=0 user=0 wallclock=0 ... 0.116u 0.316s 0:10.48 4.0%0+0k 0+0io 0pf+0w lapw2 -up -p (16:25:34) running LAPW2 in parallel mode ** LAPW2 crashed! 0.032u 0.104s 0:01.13 11.5%0+0k 82304+0io 8pf+0w error: command /home/xiew/WIEN2k_10/lapw2para -up uplapw2.def failed *3. uplapw2.error * Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: TiC.vspup 'LAPW2' - status: old form: formatted ** testerror: Error in Parallel LAPW2 *4. .machines* # 1:r1i0n0:8 1:r1i0n1:8 lapw0:r1i0n0:8 r1i0n1:8 granularity:1 extrafine:1 *5. compilers, MPI and options* Intel Compilers and MKL 11.1.046 Intel MPI 3.2.0.011 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/usr/local/intel/Compiler/11.1/046/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide current:RP_LIBS:-L/usr/local/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_scalapack_lp64 /usr/local/intel/Compiler/11.1/046/mkl/lib/em64t/libmkl_solver_lp64.a -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp -lpthread -L/home/xiew/fftw-2.1.5/lib -lfftw_mpi -lfftw $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Best regards, Wei Xie Computational Materials Group University of Wisconsin-Madison ___ 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/20101101/e1463e23/attachment.htm
[Wien] LAPW2 crashed when running in parallel
Dear Wei, Maybe -machinefile is ok for your mpirun. Which options are appropriate for it? What does help say? Try to restore your MPIRUN variable with -machinefile and rerun the calculation. Then see what is in .machine0/1/2 files and let us know. It should contain 8 lines of r1i0n0 node and 8 lines of r1i0n1 node. One more thing you should check is $WIENROOT/parallel_options file. What is its content? Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 01.11.2010 9:06, Wei Xie ?: Hi Maxim, Thanks for your reply! We tried MPIRUN=mpirun -np _NP_ -hostfile _HOSTS_ _EXEC_, but the problem persists. The only difference is that stdout changes to ''? MPI: invalid option -hostfile ?''. Thanks, Wei On Oct 31, 2010, at 10:40 PM, Maxim Rakitin wrote: Hi, It looks like Intel's mpirun doesn't have '-machinefile' option. Instead of this it has '-hostfile' option (form here: http://downloadmirror.intel.com/18462/eng/nes_release_notes.txt). Try 'mpirun -h' for information about options and apply appropriate. Best regards, Maxim Rakitin email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru 01.11.2010 4:56, Wei Xie ?: Dear all WIEN2k community members: We encountered some problem when running in parallel (K-point, MPI or both)--the calculations crashed at LAPW2. Note we had no problem running it in serial. We have tried to diagnose the problem, recompile the code with difference options and test with difference cases and parameters based on similar problems reported on the mail list, but the problem persists. So we write here hoping someone can offer us some suggestion. We have attached related files below for your reference. Your replies are appreciated in advance! This is a TiC example running in both Kpoint and MPI parallel on two nodes /r1i0n0/ and /r1i0n1/ (8cores/node): *1. **stdout **(abridged) * MPI: invalid option -machinefile real0m0.004s user0m0.000s sys0m0.000s ... MPI: invalid option -machinefile real0m0.003s user0m0.000s sys0m0.004s TiC.scf1up_1: No such file or directory. LAPW2 - Error. Check file lapw2.error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory *rm: cannot remove `.in.tmp1': No such file or directory* * * *2. TiC.dayfile (abridged) * ... start (Sun Oct 31 16:25:06 MDT 2010) with lapw0 (40/99 to go) cycle 1 (Sun Oct 31 16:25:06 MDT 2010) (40/99 to go) lapw0 -p(16:25:06) starting parallel lapw0 at Sun Oct 31 16:25:07 MDT 2010 .machine0 : 16 processors invalid local arg: -machinefile 0.436u 0.412s 0:04.63 18.1%0+0k 2600+0io 1pf+0w lapw1 -up -p (16:25:12) starting parallel lapw1 at Sun Oct 31 16:25:12 MDT 2010 - starting parallel LAPW1 jobs at Sun Oct 31 16:25:12 MDT 2010 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1) r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1(1) r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1) Summary of lapw1para: r1i0n0 k=0 user=0 wallclock=0 r1i0n1 k=0 user=0 wallclock=0 ... 0.116u 0.316s 0:10.48 4.0%0+0k 0+0io 0pf+0w lapw2 -up -p (16:25:34) running LAPW2 in parallel mode ** LAPW2 crashed! 0.032u 0.104s 0:01.13 11.5%0+0k 82304+0io 8pf+0w error: command /home/xiew/WIEN2k_10/lapw2para -up uplapw2.def failed *3. uplapw2.error * Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: TiC.vspup 'LAPW2' - status: old form: formatted ** testerror: Error in Parallel LAPW2 *4. .machines* # 1:r1i0n0:8 1:r1i0n1:8 lapw0:r1i0n0:8 r1i0n1:8 granularity:1 extrafine:1 *5. compilers, MPI and options* Intel Compilers and MKL 11.1.046 Intel MPI 3.2.0.011 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/usr/local/intel/Compiler/11.1/046/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide current:RP_LIBS:-L/usr/local/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_scalapack_lp64 /usr/local/intel/Compiler/11.1/046/mkl/lib/em64t/libmkl_solver_lp64.a -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp -lpthread -L/home/xiew/fftw-2.1.5/lib -lfftw_mpi -lfftw $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Best regards, Wei Xie Computational Materials Group University of Wisconsin-Madison ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien
[Wien] Gd5Si4 calculations freeze
Dear Prof. Blaha, Where can I find timings for parallel running programs? In my calculations I usually get such strings in case.dayfile: Summary of lapw1para: node-09-07k=0 user=0 wallclock=0 0.692u 1.028s 14:50.98 0.1% 0+0k 0+0io 0pf+0w But this 'time' command output is for lapw1para script, not for actual lapw1c_mpi programs. The same situation is for lapw0/2. Thank you. Best regards, Maxim Rakitin Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 01.11.2010 11:48, Peter Blaha ?: When the EF WARNING occurs during the scf cycle, but not at the end, this is no problem. However, your lines: lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w are suspicious. You get only 25% of the CPU. lapw1 should finish after 14 min, but took almost one hour. Either 3 other jobs are running on this single cpu machine, or you run out of memory (you have very large system times !) and the machine pages. (Check with the top command during execution. If memory is all used, either reduce RKMAX or go to a different machine. I have tried again to run a regular LDA calculations. Again as in the LDA+U case, lapw2 takes very long time (calculating like 2 days already), and there is an interesting error: dayfile *** 0.461365296892454 211.90982969 212.16483888 lapw2 (15:34:45) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.461365291265349 lapw1 (14:40:19) 800.850u 14.192s 54:24.88 24.9% 0+0k 0+0io 0pf+0w lapw0 (14:37:49) 34.906u 4.344s 2:28.51 26.4% 0+0k 0+0io 0pf+0w cycle 1 (Thu Oct 28 14:37:49 EDT 2010) (1/99 to go) start (Thu Oct 28 14:37:49 EDT 2010) with lapw0 (1/99 to go) *** I have seen it before for this compound during earlier trials. In general, somehow this compound Gd5Si4 takes maybe 10 times longer to go through the initial lapw0, lapw1 cycles than other transition metal containing compounds I was calculating with about 10 times finer k-mesh! And sizes of the unit cells are roughly comparable. I have attached a scf2 file from this cycle. Gd5Si4_np_2nd.scf2 *** :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00204: 204 0.457469 0.458922 2. :BAN00205: 205 0.458380 0.459246 2. :BAN00206: 206 0.458579 0.459997 2. :BAN00207: 207 0.459122 0.460319 2. :BAN00208: 208 0.459122 0.460319 2. :BAN00209: 209 0.459929 0.460891 2. :BAN00210: 210 0.459944 0.460891 2. :BAN00211: 211 0.460551 0.461480 1.89644048 :BAN00212: 212 0.460552 0.461646 1.73748489 :BAN00213: 213 0.460552 0.462067 0.30738641 :BAN00214: 214 0.461259 0.462270 0.05869553 :BAN00215: 215 0.461611 0.462536 0. :BAN00216: 216 0.461611 0.462545 0. :BAN00217: 217 0.461923 0.462744 0. :BAN00218: 218 0.461923 0.462895 0. :BAN00219: 219 0.462510 0.463225 0. Energy to separate low and high energystates: 0.02312 :NOE : NUMBER OF ELECTRONS = 424.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46137 *** Looking forward to your advises and ideas, Thank you, Volodymyr ___ 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/20101101/2d206f58/attachment.htm
[Wien] LAPW2 crashed when running in parallel
Hi Wei, The parallel_options file manages how parallel programs run, so change the following line in it: setenv WIEN_MPIRUN mpirun -np _NP_ -hostfile _HOSTS_ _EXEC_ to setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Your .machine0/1/2 files are correct, Also I believe that 'USE_REMOTE' variable which is set to 1 makes parallel scripts (I mean lapw[012]para_lapw) to be launched using ssh/rsh. So switch it to '0'. I'm not sure about 'MPI_REMOTE' option, it's a new one. Try to set different values (0 or 1) for it. Hope this will help. Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 01.11.2010 21:35, Wei Xie ?: Hi Maxim, Thanks for the follow-up! I think it should be -machinefile that's appropriate. Here's the help: -machinefile # file mapping procs to machine No -hostfile option mentioned for my current version of MPI in the help. Yes, the machine0/1/2 files are exactly like what you described. The parallel_options is: setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -np _NP_ -hostfile _HOSTS_ _EXEC_ I think the problem should be due to my MPI. However, even if disable MPI parallelization, the problem still persists (no evident difference in the output files, including case.dayfile, stdout and :log). Note we can run with exactly the same set of input files in serial mode with no problem. Again, thanks for your help! Cheers, Wei On Oct 31, 2010, at 11:27 PM, Maxim Rakitin wrote: Dear Wei, Maybe -machinefile is ok for your mpirun. Which options are appropriate for it? What does help say? Try to restore your MPIRUN variable with -machinefile and rerun the calculation. Then see what is in .machine0/1/2 files and let us know. It should contain 8 lines of r1i0n0 node and 8 lines of r1i0n1 node. One more thing you should check is $WIENROOT/parallel_options file. What is its content? Best regards, Maxim Rakitin email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru 01.11.2010 9:06, Wei Xie ?: Hi Maxim, Thanks for your reply! We tried MPIRUN=mpirun -np _NP_ -hostfile _HOSTS_ _EXEC_, but the problem persists. The only difference is that stdout changes to ''? MPI: invalid option -hostfile ?''. Thanks, Wei On Oct 31, 2010, at 10:40 PM, Maxim Rakitin wrote: Hi, It looks like Intel's mpirun doesn't have '-machinefile' option. Instead of this it has '-hostfile' option (form here: http://downloadmirror.intel.com/18462/eng/nes_release_notes.txt). Try 'mpirun -h' for information about options and apply appropriate. Best regards, Maxim Rakitin email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru 01.11.2010 4:56, Wei Xie ?: Dear all WIEN2k community members: We encountered some problem when running in parallel (K-point, MPI or both)--the calculations crashed at LAPW2. Note we had no problem running it in serial. We have tried to diagnose the problem, recompile the code with difference options and test with difference cases and parameters based on similar problems reported on the mail list, but the problem persists. So we write here hoping someone can offer us some suggestion. We have attached related files below for your reference. Your replies are appreciated in advance! This is a TiC example running in both Kpoint and MPI parallel on two nodes /r1i0n0/ and /r1i0n1/ (8cores/node): *1. **stdout **(abridged) * MPI: invalid option -machinefile real0m0.004s user0m0.000s sys0m0.000s ... MPI: invalid option -machinefile real0m0.003s user0m0.000s sys0m0.004s TiC.scf1up_1: No such file or directory. LAPW2 - Error. Check file lapw2.error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory *rm: cannot remove `.in.tmp1': No such file or directory* * * *2. TiC.dayfile (abridged) * ... start (Sun Oct 31 16:25:06 MDT 2010) with lapw0 (40/99 to go) cycle 1 (Sun Oct 31 16:25:06 MDT 2010) (40/99 to go) lapw0 -p(16:25:06) starting parallel lapw0 at Sun Oct 31 16:25:07 MDT 2010 .machine0 : 16 processors invalid local arg: -machinefile 0.436u 0.412s 0:04.63 18.1%0+0k 2600+0io 1pf+0w lapw1 -up -p (16:25:12) starting parallel lapw1 at Sun Oct 31 16:25:12 MDT 2010 - starting parallel LAPW1 jobs at Sun Oct 31 16:25:12 MDT 2010 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1) r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1 r1i0n1(1) r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0 r1i0n0(1) Summary of lapw1para: r1i0n0 k=0 user=0 wallclock=0 r1i0n1 k=0 user=0 wallclock=0 ... 0.116u 0.316s 0:10.48 4.0%0+0k 0+0io 0pf+0w lapw2 -up -p (16:25:34) running LAPW2 in parallel mode ** LAPW2 crashed! 0.032u 0.104s 0
[Wien] Compilation problem of lapw0_mpi(fftw)
Dear Hiroki Takahashi, Have you performed configure/make/make install with ifort compiler? It seems that you don't have appropriate libraries after installation of the fftw suite. I used the following command to configure it: ./configure --prefix=$HOME/lib/fftw2 LDFLAGS=-L/share/mpi/mvapich/lib CC=icc FC=ifort F77=ifort --enable-mpi Try to reinstall fftw and recompile lapw0. I hope that will help you. Best regards, - Maxim Rakitin 26.10.2010 13:45, Hiroki Takahashi ?: Dear WIEN2k Users, I am trying to install WIEN2k_10.1 on a cluster computer. But I got an error in compiling lapw0_mpi. The error message is : - mpif90 -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP -DParallel -c W2kinit.F mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj *---* zfft3d.o W2kutils.o W2kinit.o -L/opt/intel/fce/9.1.052/lib -i-static -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_scala pack -lmkl_blacs_lp64 -lmkl_blacs_ilp64 -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpth read -L/usr/local/fftw/lib -lfftw_mpi -lfftw -L/usr/local/mpich-1.2.7/lib -lmpich fftw_para.o(.text+0x7c): In function `exec_fftw_para_': : undefined reference to `fftwnd_f77_mpi_' fftw_para.o(.text+0xba): In function `exec_fftw_para_': : undefined reference to `fftwnd_f77_mpi_' fftw_para.o(.text+0xf5): In function `init_fftw_para_': : undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.o(.text+0x11d): In function `init_fftw_para_': : undefined reference to `fftw3d_f77_mpi_create_plan_' fftw_para.o(.text+0x143): In function `init_fftw_para_': : undefined reference to `fftwnd_f77_mpi_local_sizes_' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/usr/local/WIEN2k_10/SRC_lapw0' make: *** [para] Error 2 (END) - os:Redhat Linux ifort:9.1.052 mkl:10.0.2.018 mpich1.2.7 fftw2.1.5 (with --enable-mpi switch) My Makefile option is : FC = ifort MPF = mpif90 CC = cc FOPT = -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP FPOPT = -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP DParallel = '-DParallel' FGEN = $(PARALLEL) LDFLAGS = -L/opt/intel/fce/9.1.052/lib -i-static -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread R_LIBS = -L/otp/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread RP_LIBS = -L/opt/intel/mkl/10.0.2.018/lib/em64t -Bstatic -lmkl_scalapack -lmkl_blacs_lp64 -lmkl_blacs_ilp64 -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread -L/usr/local/fftw/lib -lfftw_mpi -lfftw -L/usr/local/mpich-1.2.7/lib -lmpich Though I refered to WIEN mailing list and FAQ on web for option/flags, I still got an compiling error of fftw. I am wondering if anyone could help me. Regards --- Hiroki Takahashi hiroki_takahashi at mitsui-kinzoku.co.jp Mitsui Mining Smelting Co., Ltd. --- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem with force minimization
Dear Saeed, What system do you investigate? Did you perform scf-calculation without minimization? Was it successful? Which errors did you get during minimization? In case you need to minimize forces along the z-axis only, you can freeze atom positions in case.inM file. There is a nice manual on structure optimization here: http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf. You can find all answers on your question in the document. Best regards, - Maxim Rakitin 26.10.2010 13:36, Saeed Bahramy ?: Dear all, I'm trying to do force minimization using WIEN2K. I've tried different schemes including PORT, NEW1 and NEWT, with different step sizes for ionic movements, but none of them has worked so far. Regardless of them method I use, the forces reach to certain values after few steps and then remain unchnaged (better to say that they tends to oscillate around some certain values). My system is rather simple and due to symmetry consideration, the force values need to be minimized only along the z axis. For minimization, I use the command: min_lapw -j run_lapw -I -fc 1. -ec 0.1 -i 40 Could somebody tell me what I need to add or change in my command line or in the input files, in order to optimize the atomic positions. Your help is greatly appreciated, Sincerely, S. Bahramy ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem with force minimization
Dear Saeed, What is the maximum value of forces in your calculations now? By default, minimization stops when the forces are less than 2.0 mRy/a.u. (case.inM file, the first line, the second field), if you didn't change it for less value. Best regards, - Maxim Rakitin 26.10.2010 14:17, Saeed Bahramy ?: Dear Maxim, Thanks for your prompt reply. Actually I get no error. My problem is that force values do not converge to what I want (1 mRy/a.u). I have a hexagonal unit cell containing 6 atoms. The x and y coordinates are at hight symmetry points (1/3 and 2/3) so basically the force values along x and y are zero. Due to the same reason, the program itself freezes the atomic x and y positions in case.inM. I have no problem with scf-calculation. I invoke the command run_lapw -I -ec 0.1 -fc 1.0 -i 40 and after few iterations, I get what I expect. So far so good. The problem starts when I want to optimize the atomic positions. As I mentioned it doesn' matter what scheme I choose in case.inM (PORT, NEW1 or NEWT), for the first few steps, The force values decrease, but then they remain unchanged. I have already read the tutorial which you linked it for me, but it just gives some general idea how to do force minimization using WIEN2K. Sincerely, Saeed On Oct 26, 2010, at 4:58 PM, Maxim Rakitin wrote: Dear Saeed, What system do you investigate? Did you perform scf-calculation without minimization? Was it successful? Which errors did you get during minimization? In case you need to minimize forces along the z-axis only, you can freeze atom positions in case.inM file. There is a nice manual on structure optimization here: http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf. You can find all answers on your question in the document. Best regards, - Maxim Rakitin 26.10.2010 13:36, Saeed Bahramy ?: Dear all, I'm trying to do force minimization using WIEN2K. I've tried different schemes including PORT, NEW1 and NEWT, with different step sizes for ionic movements, but none of them has worked so far. Regardless of them method I use, the forces reach to certain values after few steps and then remain unchnaged (better to say that they tends to oscillate around some certain values). My system is rather simple and due to symmetry consideration, the force values need to be minimized only along the z axis. For minimization, I use the command: min_lapw -j run_lapw -I -fc 1. -ec 0.1 -i 40 Could somebody tell me what I need to add or change in my command line or in the input files, in order to optimize the atomic positions. Your help is greatly appreciated, Sincerely, S. Bahramy ___ 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')
The problem was connected with linker on the cluster. IT team has fixed it. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 23.10.2010 15:26, Maxim Rakitin ?: Dear Prof. Blaha, Yes, I sourced all Intel files for mkl, ifort and icc variables. I added option -v to ifort comiler options, so I can see verbose output. Here is what the compiler says for lapw0 program compilation: = ifort -o lapw0 cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -FR -w -mp1 -prec-div -pad -ip -O3 -xP -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lguide -lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide -v Version 10.1 */opt/intel//fce/10.1.015/bin/fortcom*-mP1OPT_version=1010 -mGLOB_source_language=GLOB_SOURCE_LANGUAGE_F90 -mGLOB_tune_for_fort -mGLOB_use_fort_dope_vector -mP2OPT_static_promotion -mP1OPT_print_version=FALSE -mP3OPT_use_mspp_call_convention -mCG_use_gas_got_workaround=F -mP2OPT_align_option_used=TRUE -mGLOB_options_string=-o lapw0 -FR -w -mp1 -prec-div -pad -ip -O3 -xP -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lguide -lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide -v -mGLOB_cxx_limited_range=FALSE -mP2OPT_eh_nirvana -mGLOB_diag_file=cputim.diag -mGLOB_as_output_backup_file_name=/tmp/ifortdzFyyeas_.s -mGLOB_machine_model=GLOB_MACHINE_MODEL_EFI2 -mGLOB_fp_speculation=GLOB_FP_SPECULATION_FAST -mGLOB_precision_mask=0x001f -mGLOB_extended_instructions=0x28 -mGLOB_advanced_optim=TRUE -mP2OPT_pad_local -mP2OPT_subs_out_of_bound=FALSE -mGLOB_ansi_alias -mIPOPT_ninl_user_level=2 -mIPOPT_args_in_regs=0 -mPGOPTI_value_profile_use=T -mGLOB_opt_level=3 -mIPOPT_activate -mP2OPT_hlo_level=3 -mP2OPT_hlo -mPAROPT_par_report=1 -mCG_emit_as_seg_grouping -mIPOPT_link -mIPOPT_ipo_activate -mIPOPT_ipo_mo_activate -mIPOPT_ipo_mo_nfiles=1 -mIPOPT_source_files_list=/tmp/ifortG56wzplst -mIPOPT_short_data_info=/tmp/ifortfWfBj7sdata -mIPOPT_link_script_file=/tmp/ifortmztF3Oscript -mIPOPT_global_data -mIPOPT_link_version=(GNU Binutils) 2.17.50.20070726-14 (SUSE Linux) -mIPOPT_cmdline_link=/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crt1.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crti.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtbegin.o --eh-frame-hdr -dynamic-linker /lib64/ld-linux-x86-64.so.2 -o lapw0 /opt/intel//fce/10.1.015/lib/for_main.o cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -L/opt/intel/mkl/10.0.3.020/lib/em64t -lguide -lpthread -L/opt/intel/mkl/10.0.3.020
[Wien] Bad Header Error after SCF cycle in TiC and NaCl problems
Hi, Any modern Linux distribution has some types of browsers and email clients, so you don't need to reboot to write a message in the mailing list. As your email in gmail.com domain, there is nice interface in your email box, so you are able to write a mail from there using e.g. Firefox. In case you are in Windows, you can use ext2fsd (ext2 file system driver for Windows) to find your Linux files. It can be found here: http://sourceforge.net/projects/ext2fsd/. Please provide error messages and case.struct file, and WIEN2k experts could help you. Best regards, - Maxim 24.10.2010 20:05, Krisna Swaroop Sharma ?: Dear Wien Users We are using Wien2k10.1 version of the Wien software. We have tried to run TiC and NaCl problems. In case of TiC we noticed that we are able generate TiC.struct and Initialize calc successfully. but when we run SCF cycle some times (only one time so far) it converges and we obtain charge density plots, density of states, x-ray spectra and band structure plots, but often (other than one successful attempt) the SCF cycle either terminated after a few cycles and some times after 11 to 14 cycles and on the screen we get BAD HEADER ERROR and even on the top right hand corner error is reflected. Though desired convergence (i.e., 0.0001 in energy or charge is seen to be achieved from the TiC.day file). On running an application in such a case error in lapw1 is seen on the screen when we edit TiC.scf1 and TiC.scf2. On checking lapw1_error file a message found is selection of k points at 4th line terminated. We took 1000 points in xkgen and the points selected by us for band structure with xcrysden were the same as given in the manual Fig. 3.12. For NaCl we get BAD HEADER ERROR every time though the SCF cycle converges to desired accuracy (0.0001) in energy or charge.. We are using RED HAT Linux on a computer with processor INTEL P4. We have installed WINDOWS on one hard disc and LINUX with WIEN2K10 on the other hard disc due to the disc space problem. As Such only one works at a time. That is why we are not able to attach the copy of the error message. We are unable to resolve the problem as to whether it is a system problem or the problem with the software WIEN2K10 or some problem in our execution (Though we are exactly following the guidelines of the WIEN2K Manual) or any other problem.. If any body can provide us help, it will be greatly appreciated. K.S Sharma The IIS University kssrajindia at yahoo.co.in mailto:kssrajindia at yahoo.co.in ___ 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/20101024/571aba8f/attachment.htm
[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')
-lc /usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtend.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crtn.o -mIPOPT_save_il0 -mIPOPT_il_in_obj -mIPOPT_ipo_activate_warn=FALSE -mIPOPT_obj_output_file_name=/tmp/ipo_ifortqevmli.o -mGLOB_linker_version=(GNU Binutils) 2.17.50.20070726-14 (SUSE Linux) -mP3OPT_asm_target=P3OPT_ASM_TARGET_GAS -mGLOB_obj_output_file=/tmp/ipo_ifortqevmli.o -mP1OPT_source_file_name=/tmp/ipo_ifortqevmli.f cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -mIPOPT_mo_unique_name=lapw0 -mIPOPT_object_files=/tmp/ifortvgIp5Ztxt -mIPOPT_cmdline_link_new=/tmp/ifortYZdtPHtxt *ld*--eh-frame-hdr -dynamic-linker /lib64/ld-linux-x86-64.so.2 -o lapw0 -L/opt/intel/mkl/10.0.3.020/lib/em64t -L/opt/intel/mkl/10.0.3.020/lib/em64t -L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t -L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t -L/opt/intel//fce/10.1.015/lib -L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/ -L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64 /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crt1.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crti.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtbegin.o /opt/intel//fce/10.1.015/lib/for_main.o cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -lguide -lpthread -lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide -lifport -lifcore -limf -lsvml -lm -lipgo -lintlc -lc -lgcc_s -lgcc -lirc_s -ldl -lc /usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtend.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crtn.o /usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/libdl.a(dlsym.o): In function `dlsym': (.text+0x5): undefined reference to `__dlsym' rm /tmp/ifortYTJCRSlibgcc rm /tmp/ifortqK1kBAgnudirs rm /tmp/ifortvgIp5Ztxt rm /tmp/ifortYZdtPHtxt rm /tmp/ifortG56wzplst rm /tmp/ifortfWfBj7sdata rm /tmp/ifortmztF3Oscript rm /tmp/ipo_ifortqevmli.o rm /tmp/ifortcn9JNwgas rm /tmp/ifortdzFyyeas_.s rm /tmp/ifortNx4njWld_v rm /tmp/ifortEtmJ4Dldashv rm /tmp/ifortd2cHQlgnudirs rm /tmp/ifortotVAD3arg = So as we can see, there are 2 main commands - fortcom and ld (paths with double slashes '//' seem to be work correctly). I tried to run them manually in $WIENROOT/SRC_lapw0 directory. The first one completed successfully, but the second command failed. Surprisingly, that when I removed *-ldl* flag (which finds libdl.so/a), lapw0 was generated without any problems. Although the exec was built, I don't know if it's correct or no. Is libdl library necessary for all WIEN2k executables? Or maybe linker cache isn't correct? Any ideas? Thanks, - Maxim 23.10.2010 12:35, Peter Blaha ?: To fix it I sourced mklvarsem64t.sh, so the $INCLUDE variable became Did you also source the corresponding file for the ifort compiler ? Am 22.10.2010 11:39, schrieb Maxim Rakitin: Dear WIEN2k experts, I tried
[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')
Dear WIEN2k experts, I tried to compile WIEN2k_10.1 on the cluster of my university (SuSE linux, Xeon 53XX processors), but I got an error during the process: usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/libdl.a(dlsym.o): In function `dlsym': (.text+0x5): undefined reference to `__dlsym' Here is a part of the compilation log of lapw0 (serial version): icc -c W2kutils.c ifort -FR -w -mp1 -prec-div -pad -ip -DINTEL_VML -O3 -xP -c W2kinit.F ifort -o lapw0 cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -FR -w -mp1 -prec-div -pad -ip -DINTEL_VML -O3 -xP -L/opt/intel/mkl/10.0.3.020/lib/em64t -lguide -lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide -lpthread It seems to me that the problem is connected with new routines W2k*, because when I compile the package without $INCLUDE wariable, I got the following error: fortcom: Error: W2kinit.F, line 28: Cannot open include file 'mkl_vml.fi' include 'mkl_vml.fi' ---^ To fix it I sourced mklvarsem64t.sh, so the $INCLUDE variable became available. But this produced the error in the beginning of this mail. I tried different combinations of input parameters (FOPT, FPOPT, etc), but this didn't help. FYI, in the previous versions of WIEN2k I haven't met such kind of problems. Could anyboby please help me to find where the problem came from? I really appreciate any help and advice. If you need additional information on my compilation options or cluster details, please let me know. Thanks a lot. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101022/1fd77330/attachment-0001.htm
[Wien] geometry optimization with spin-orbit interaction
Dear Zhiyong Zhang, You can use '-j' option of min_lapw script (min_lapw -h :-) ). It will allow you to specify any runsp_lapw options you want. In your case it will be: *min_lapw -j runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I* I usually use this way and don't have any problem. I hope that will help you. Best regards, Maxim Rakitin 03.10.2010 11:17, Zhiyong Zhang ?: Dear All, I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following: min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef But it didn't work. I would like to do a geometry optimization with the following scf options: runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I I can only make the optimization working with the following options though min_lapw -p -I -sp -i 160 It seems like that I can't (1) specify the s.o. option for geometry optimizations and (2) set the convergence criteria for energy and charge other than the default for geometry optimization. Thanks a lot for any help! Zhiyong ___ 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/20101003/bf07744a/attachment.htm
[Wien] compilation error
Dear Lagoun, I also met this problem during compilation of WIEN2k v10. The problem was easily fixed when I sourced mkl environment file (in my system there are some such files in /opt/intel/mkl/10.0.3.020/tools/environment) by command like: source /opt/intel/mkl/10.0.3.020/tools/environment/mklvarsem64t.sh This command automatically writes $INCLUDE variable, which is needed to find mkl_vml.f file. Use appropriate MKL path and type of your system (32, 64 or em64t) and place this command to your .bashrc or .cshrc file. I hope this will help you. Best regards, Maxim Rakitin 30.08.2010 12:28, lagoun brahim ?: dear wien2k user's i have a SMP machine when i compile the lapw(0.1.2)para i have the following message of error: W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' include 'mkl_vml.fi' ---^ compilation aborted for W2kinit.F (code 1) make[1]: *** [W2kinit.o] Error 1 make[1]: Leaving directory `/home/wien/SRC_lapw0' make: *** [para] Error 2 i have an opensuse 10.3 64bits systeme with intel fortran compiler 11.1/072 . the mkl library 10.2.5.035 . th mpich2 1.2.1p and the fftx library 2.1.5 any suggestion please here's my configuration script: compiler option: -FR -w -mp1 -prec_div -pad -DINTEL_VML -O3 -xT LD_FLAGS:PATH to ifort lib -i-static -lguide_stats -lsvml -lpthread R_LIBS:PATH to MKL em64t lib lapack blas lguide lpthread for parallel: compiler mpif90 LIBS mkl:scalapack blacs +fttw_mpi and fftwlib thank's ___ 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/20100830/462b5e1a/attachment.htm
[Wien] Simultaneous run of lapw1 -up and -dn
Dear Prof. Blaha and WIEN2k users, As we know WIEN2k can run in parallel mode. In spin-polarized case the program *lapw1 -up* is invoked at first, then *lapw1 -dn* is started. The same situation is for lapw2 routine. Can we run lapw1 -up and lapw1 -dn at the same time, but on different nodes of a cluster? Or lapw1/2 -dn must use output data of lapw1/2 -up? If so, could you please say what files exactly are needed by lapw1/2 -dn routines. Thanks. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email:rms85 at mail.ru Web:http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100512/94e3c735/attachment.htm
[Wien] Mailing-list
I'm seeing all your previous message. It begins by Dear Wien2k Users and Developers, and ends by I will be thankful for any suggestions. Kakhaber Jandieri. Have you attached something? There is a rule that your attachments should be no more than 40 KB. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru 29.04.2010 23:35, Kakhaber Jandieri ?: Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem with SCF restart after crash
Dear WIEN2k users, After crash of calculation due to power down of cluster something happened with some of my calculations. For example, I performed spin-polarized Fe96H calculation, there were about 20 iterations of the SCF-cycle, but after restarting the machine and then the calculation, it failed with error in lapw1. Here is PBS output file: - stop error start: time /home/max/wien2k/lapw2cpara -up -c uplapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 calculating QTL's from parallel vectors WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.753072234251915 0.753072241932260767.9680768.9679 458.864u 32.550s 8:16.09 99.0% 0+0k 0+0io 16pf+0w start: time /home/max/wien2k/lapw2cpara -dn -c dnlapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 Here is PBS error file: - LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END done. cat: No match. LAPW2 END forrtl: severe (24): end-of-file during read, unit 30, file /panfs/panasas/home/max/calc/Fe96H/Fe96Ht/Fe96Ht.energydn_1 Image PCRoutineLineSource lapw2c 008BB06A Unknown Unknown Unknown lapw2c 008BA26A Unknown Unknown Unknown lapw2c 00876082 Unknown Unknown Unknown lapw2c 0083D9B5 Unknown Unknown Unknown lapw2c 0083D2A2 Unknown Unknown Unknown lapw2c 00856668 Unknown Unknown Unknown lapw2c 00490F41 fermi_ 43 fermi_tmp_.F lapw2c 00514E5C MAIN__258 lapw2_tmp_.F lapw2c 004092A2 Unknown Unknown Unknown libc.so.6 2B6C22956154 Unknown Unknown Unknown lapw2c 004091E9 Unknown Unknown Unknown I tried to find information about it in the UG and FAQ, but couldn't find anything. I suppose some files, necessary for WIEN2k, are incomplete, but I don't know which ones exactly. What should I check first to restart the calculation correctly? Maybe specific options should be used in runsp_lapw? I started SCF by the following command: runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200. Could anybody help me please? Thanks in advance. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru
[Wien] Problem with DOS for Fe-Pd system
Dear WIEN2k users, I have a problem with DOS for Fe-Pd system. Namely, I got null values for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very strange for me. Calculations of pure Fe gave me correct DOS states. Moreover, I got reasonable results of DOS for Fe-H-Pd system. I performed spin-polarized calculation of Fe53Pd bcc system (see attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points). SCF cycle was started by the following command: *min -j runsp_lapw -p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200*, after it minimization completed successfully. Then I ran the following commands to generate *.qtl* files: *x lapw2 -p -c -qtl -up* and *x lapw2 -p -c -qtl -dn*, created Fe53Pd.int file (see in attachment) and ran *x tetra -c -up/-dn*. After it I got Fe53Pd.dosXup/dn files with 0. values for all states. I don't know where the problem came from, maybe I don't have proper *.vector* files in $SCRATCH directory. I've already tried to rerun *x lapw1 -p -c -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but the result was the same. Could anyone suggest me what to do to get correct DOS? Do I need to provide any other input/output file? Any help will be really appreciated. Thanks in advance. *_ Environment:_* *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008) *Machine type:* cluster with Infiniband interconnect and Torque batch system *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 13:29:51 UTC 2008 *Fortran compiler:* 10.1.015 *MKL libraries:* 10.0.3.020 (em64t) -- Best regards, Maxim Rakitin South Ural State University, Chelyabinsk, Russia email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.struct URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.bat -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.int URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment-0001.bat
[Wien] struct file of Fe
Hi Shamik, Swaty, I met this problem some time ago. As it turned out, it's enough to run 'x symmetry' to add correct symmetry operations to case.struct file. You don't need to perform full init operation for it. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 21.04.2010 12:06, swati chaudhury ?: Hi shamik, Your structure file is wrong because no of symmetry operation is zero. You have to do init_lapw properly. If not works, i will send you the structure file. swati --- On Wed, 21/4/10, shamik chakrabartishamikphy at gmail.com wrote: From: shamik chakrabartishamikphy at gmail.com Subject: struct file of Fe To: swati chaudhuryswati at rcais.res.in Date: Wednesday, 21 April, 2010, 10:27 AM Dear Swati Madam, Can you please send me the Fe struct file by which you have performed volume optimization. I am still not able to performe the volume optimization for both fcc Ni and bcc Fe with spin polarization. Without spin polarization it is performing well!..looking forward to you. with regards, Shamik Chakrabarti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
