[Wien] installation problem
Dear Dr. NORIZA Ahmad Zabidi The trouble you asked is tha same of me. WIEN2k_08.2 has bugs in userconfig_lapw. You should try newest version, WIEN2k_08.3. We are using Wien2k 2008 version with fortran compiler 10.0.026 and math kernel library 9.1.023 We are having a problem regarding installation of Wien2k at the userconfig_lapw. Although I have install the Gnuplot4.2.3.tar.gz and the acroread but still have undefined variable.Here, I show you what happening in the terminal. ___ [wien2k at w2web ~]$ ./userconfig_lapw * * WIEN 2k * * user configuration * * Last configuration: Thu Sep 25 15:30:58 MYT 2008 Wien Version: WIEN2k_08.2 (Release 21/4/2008) System: linuxif8 Setting up user: wien2k Home directory: /home/wien2k Shell: csh Specify your prefered editor (default is emacs): editor shall be: Set editor to emacs (Y/n) y Specify your prefered scratch directory, where big case.vector files can be stored (Recommended is your working dir., just enter RETURN key): scratch directory: /home/wien2k/DATA Set scratch directory to /home/wien2k/DATA (Y/n) y Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf):/usr/bin/acroread Set PDFREADER to /usr/bin/acroread (Y/n) y OCTAVE_PATH: Undefined variable. _ And below is the location of acroread in our system; __ [wien2k at w2web ~]$ ls -l /usr/bin | grep acroread lrwxrwxrwx 1 root root 31 Sep 25 15:19 acroread - /opt/Adobe/Reader8/bin/acroread __ I hope you will give me support regarding this matter. Thanking you Best regards Miss Noriza Ahmad Zabidi PhD student University of Malaya Kuala Lumpur, Malaysia Chat online and in real-time with friends and family! Windows Live Messengerhttp://get.live.com/messenger/overview ** ? ?? ? ?Fujii Itsuhiro? ? ?? ?755-8633???1978-5 TEL0836-31-1040?FAX0836-31-6153 email: 27323u at ube-ind.co.jp HP: http://www.ube-ind.co.jp **
[Wien] Wien2k_08 on SuSE Linux 11
Dear Dr. Yang Li I have successfully installed Wien2k_08.2 on openSuSE 11.0. My PC is DELL T5400 with 2 CPUs of dual-core Xeon. 11Yang Li : Hi, all, Anyone knows how to properly install Wien2k_08 on the SuSE Linux 11, in order that the software is fully compiled. Most people have a detailed instruction by Gerhard H. Fecher on how to install wien2k on SuSE 10.1, step by step. With working version of ifort and mkl, and all the adjustments that have to be done on those compilers. Anyone has the updated version of this or has successfully done this on SuSE 11, please help. Thanks in advance. Y. L. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Fwd: Error in Nearest neighbor program when running TiC example
Dear all I was in the torouble that were written at the end of this mail. I was running wien version 08_2 on a machine of DELL PRECISION T5400 with operating system Fedora9, fortran compiler Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014. in trouble. I followed the User's guide correctly, but couldn't escape from that. Then I tried other Linux system of openSUSE, and succeeded the StructGen working correctly, but I don't make clear the couse of my trouble. I am now also tryed to run TiC example, and got the same error. Then I tryed putting only the TiC.struct file, added to WIEN2k program, in the working directry, and I run StructGen. Then the TiC.struct file changed to strange form... TiC F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.442749 8.442749 8.442749 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti1NPT= 781 R0=0.5000 RMT=2.1600 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 2 C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. And I also get the TiC.inst file that differing to original one, Ti 1 Ar 2 3, 2,2.0 N 3, 2,0.0 N 4,-1,1.0 N 4,-1,1.0 N C 1 He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,0.0 N 2,-2,1.0 N 2,-2,0.0 N End of Input End of Input John Bevington : After compiling wien2k, I tired to run the TiC example as per the Quick Start instructions in the UG. I can generate a structure file using StuctGen and view the TiC structure with XCRYSDEN. However, when I try to run nn (nearest neighbors) under initialize calc I get the following error: Commandline: x nn Program input is: 2 argv1: Subscript out of range. I've searched the mailing list, checked and re-checked the users guide and found nothing. Am I missing something simple? Please help... - Thanks P.S. My system info: Dell workstation T7400 (w/dual Xeon quad core processors) Fedora 9 Intel fortran compiler 10.1.015 Intel MKL 10.0.3.020 wien2k v8.2 _ Making the world a better place one message at a time. http://www.imtalkathon.com/?source=EML_WLH_Talkathon_BetterPlace ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Error in Nearest neighbor program when running TiC example
Dear all I am now also tryed to run TiC example, and got the same error. Then I tryed putting only the TiC.struct file, added to WIEN2k program, in the working directry, and I run StructGen. Then the TiC.struct file changed to strange form... TiC F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.442749 8.442749 8.442749 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti1NPT= 781 R0=0.5000 RMT=2.1600 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 2 C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. And I also get the TiC.inst file that differing to original one, Ti 1 Ar 2 3, 2,2.0 N 3, 2,0.0 N 4,-1,1.0 N 4,-1,1.0 N C 1 He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,0.0 N 2,-2,1.0 N 2,-2,0.0 N End of Input End of Input John Bevington : After compiling wien2k, I tired to run the TiC example as per the Quick Start instructions in the UG. I can generate a structure file using StuctGen and view the TiC structure with XCRYSDEN. However, when I try to run nn (nearest neighbors) under initialize calc I get the following error: Commandline: x nn Program input is: 2 argv1: Subscript out of range. I've searched the mailing list, checked and re-checked the users guide and found nothing. Am I missing something simple? Please help... - Thanks P.S. My system info: Dell workstation T7400 (w/dual Xeon quad core processors) Fedora 9 Intel fortran compiler 10.1.015 Intel MKL 10.0.3.020 wien2k v8.2 _ Making the world a better place one message at a time. http://www.imtalkathon.com/?source=EML_WLH_Talkathon_BetterPlace ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ** ?? ?Fujii Itsuhiro? ? ?? ?755-8633???1978-5 TEL0836-31-6287?FAX0836-31-6153 email: 27323u at ube-ind.co.jp HP: http://www.ube-ind.co.jp **
[Wien] quick start
I appreciate Dr. Javad hashemifar for his help. I missunderstood the usersguide. I think the file presented in Fig.34 is generated after the action of ?save file and clean up?. There is a sentence that When you are done, exit the StructGen with ?save file and clean up?. This will generate the file TiC.struct (shown now in view-only mode with a different background color), which is the master input file for all subsequent programs. This step also automatically generates the input file for the free atom program lstart (atomic configurations) tic.inst. in p.17 of the usersguide, and 3.7 Initialization of the calculation (init lapw) After the two basic input files have been created, initalization of the calculation is done by ?Execution initialize calc.?. This will guide you through the steps necessary to initialite the calculation. Simply follow the steps that are highlighted in green and follow the instructions. But I can not get the lstart (atomic configurations) tic.inst and highlighted in RED! in the initialization step. Of cource I can not get proper files as those in the usersguide. Any help would be appreciated Thanks Javad hashemifar : I am running wien version 08 on a machine of DELL PRECISION T5400 with operating system Fedora9, Fortran compiler Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014http://10.0.1.014. I escaped from the troble of the userconfig_lapw last week. Thank you for the helps of Dr. Peter Blaha and Dr. Tomo. Now, I go to the next step, trying the quick start. I accessed w2web and try to create the master input file, TiC, but StructGen does not calcurate symmetry. the job of StructGen is streuct file generaration not symmetry calculation. After generation of the struct file by using structgen you are recommended to verify it (for example by xcrysden) and then start initialization. The second (sgroup) and third (symetry) stages of initialization procedure are responsible for symmetry analysis. SJ Hashemifar -- == Seyed Javad Hashemifar, Ph.D. current address: Physics Department, University of Duisburg-Essen, 47057 Duisburg, Germany Tel:+49 203 379 4743 Fax:+49 203 379 4742 permanent address: Physics Department, Isfahan University of Technology 84154 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 --- ** ?? ?Fujii Itsuhiro? ? ?? ?755-8633???1978-5 TEL0836-31-6287?FAX0836-31-6153 email: 27323u at ube-ind.co.jp HP: http://www.ube-ind.co.jp **
