[Wien] error during lapw1 compilation using gfortran
Dear Leon, This looks like you didn't attached the pthread library: Try adding -lpthread at end of the R_LIBS line in WIEN2k. Best regards, Toni On Jul 14, 2011, at 12:40 PM, ?? wrote: Dear Dr. P. Blaha, Dr. K. Schwarz and Wien2k users, I am running wien version 11 on 2.6.32-5-amd64 x86_64 GNU/Linux (Debian Squeeze), fortran compiler gfortran and math libraries libgoto2. I have a problem during compilation lapw1 code (full file is attached): [CODE] ../SRC_lib/libgoto.a(memory.o): In function '_touch_memory': memory.c:(.text+0x119): undefined reference to `pthread_mutex_lock' memory.c:(.text+0x141): undefined reference to `pthread_mutex_unlock' [/CODE] The libgoto.a library was compiled from sources (http://cms.tacc.utexas.edu/tacc-projects/gotoblas2/downloads/) and copied in WIEN2k\SRC_lib\ Sincerely yours, Dr. Avakyan Leon Southern federal University Physics faculty Rostov-on-Don, Russia lapw1.errorlapw1.error___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] lapw2 and qtl crashes (Wien2k 9 and Wien2k 8.2)
Dear Wien Users, I have problem when trying to generate DOS with lapw2 -qtl -c -up -p command. The program crashes with Segmentation fault. The simulation is supercell of 2x2x2 with 87 atoms which converged to -cc 0.0001 after 40 iter running on the 12 processors (runsp_lapw -p -cc 0.0001 -NI) . As suggested on the mailing list I have tried to rerun lapw1 to create a new case.vectorup/dn files: x lapw1 -up/-dn -c -p . But this didn't help to amend the problem. After running the lapw1 command I have this two vector files: -rw-r--r-- 1 ivast matl 782788668 Oct 10 04:19 supercell.vectordn_1 -rw-r--r-- 1 ivast matl 1581174208 Oct 10 07:04 supercell.vectorup_1 Alternative way to calculate partial charges with QTL gives the error: 'QTL' - file open error. The last 20 lines of supercell.outputqup are: 22 11 7.8826483960790100E-004 ILOOP 1 opening ./supercell.vectorup_1 NUMBER OF K-POINTS: 12 1 812 bands 2 812 bands 3 812 bands 4 810 bands 5 813 bands 6 812 bands 7 811 bands 8 815 bands 9 816 bands 10 815 bands 11 810 bands 12 815 bands error: supercell.qtlatomup_18 Pointing out that it can't open the supercell.qtlatomup_18 file which exist in the working directory: -rw-r--r-- 1 ivast matl 951750 Oct 10 12:44 supercell.qtlatomup_18 The WIEN2k ver. 09.2 (Release 29/9/2009) is used for this simulation. Compiled with PGI 9.01 and GotoBLAS2 library. I would greatly appreciate any help and comments. Best regards, Toni Ivas Department of Materials, ETH Zurich -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091013/2094dfd1/attachment.htm
[Wien] Modeling of Ag5Pb2O6
Dear All, I am trying to model band structure of Ag5Pb2O6 with space group P31m(Nr 162). But after converting cif file to struct and reading in the w2web interface and setting a RMT with setrmt, Pb atoms have RMT=0.0 after which lstart returns an error. By setting the RMT to small value 0.005 for Pb atoms lstart succeeded but the created file Ag5Pb2O6.rsp crushes after dstart due the end-file error. Is this problem of cif2struct converter or I am doing something wrong? I would appreciate any advice or suggestion. Thank you, Toni Ivas Department of Materials ETH Zurich -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080515/203e11a8/attachment.html
[Wien] installation of Wien2k.07
Hi, I think WIEN2k can be installed on all flavours of Linux, I have it running on Gentoo distribution(compiled from the source), so it certainly runs also on all known Linux distributions (suse, red hat etc). What you need to have installed is good Fortran compiler like Intel version 9 or so with mkl libraries, which are highly optimized for number crunching. Point is if your fortran compiler works fine then wien2k will also.. Best regards, Toni Ivas -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of ABD 01 Sent: Monday, January 28, 2008 10:37 AM To: A Mailing list for WIEN2k users Subject: [Wien] installation of Wien2k.07 ?Hello, I'd ask if the version of WIEN2K.07 can be insttaled with UNIX susse10.2, if no wich UNIX We Shall instal?.tuwien.ac.at www.jubii.fr c'est une seule interface pour communiquer. Email, t?l?phone gratuit, messagerie instantan?e, 10 Go d'espace de stockage. Avec www.jubii.fr simplifiez-vous la vie !
[Wien] Problem with WIEN2k_07 on the HP-UX
Hi, I have problem running the WIEN2k_07 on the HP-UX B.11.23 U ia64 I compiled the WIEN2k with HP f90 v3.1 and standard flags: Compiler options:+O3 +U77 +source=free Linker Flags: -Wl,-L/usr/local/lib +U77 Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack -lblas After setting the case in w2web and running of lapw0 I get error: 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, indexi, lattice 2 2 'ROTDEF' - atomposition of jatom 0.500 0.500 0.500 'ROTDEF' - atomposition of index 0.500 0.500 0.500 This error comes from missing symmetry operations in SRC_lapw0/rotdef.f. I have tried this with several case files including also tutorial case TiC and I allways get the same error. By the way all this cases work fine on my Linux notebook. Changing line 92 in rotdef.f to write relevant parameters: WRITE(ERRMSG,9000) jatom, index, lattic(1:1),lattic(1:2),lattic(1:3),MAXVAL(ABS(X1)) Gives back: 'ROTDEF' - for jatom, indexi, lattice 2 2 F F F 0.500 Which means that MAXVAL(ABS(X1)) is always bigger then TOLER2=1.5*1D-7 in the rotdef.f Probably the error comes from some bug in compiler implementation, but I don't know anything about wien2k code, so I can't make a workaround (hacking:)) Thank you, Toni Ivas Department of Materials, ETH Zurich
