[Wien] quick start
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 10.0.1.014. 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 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080714/f61d8f6b/attachment.html
[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 **
[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 After clicking on save file and clean up the file tic.inst should be created in you working directory. Please look at this directory before starting initialization to see whether this file exist. If NOT then there is something wrong in your struct generation or even may be in your wien2k installation. But if you see this file after cammand save file and clean up then you should be able to do inialization without any problem SJ Hashemifar 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 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == 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 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080714/b3d744ac/attachment.html
[Wien] Small bug in userconfig
Dear Peter and all Wien2k users, I think there is a small big in the userconfig script. When you do a fresh installation and $OCTAVE_PATH is not set yet, then the script fails. I've tracked the problem down to the lines 196, 231, 272 and 314 where it should be '\$OCTAVE_PATH' instead of just '$OCTAVE_PATH'. At least I needed this change in bash. I am using the lastes version of Wien2k. With best regards, David
