[Wien] Fwd: an error in wien2k
-- Forwarded message -- From: leila moazzami mohamado...@gmail.com Date: Thu, 12 May 2011 23:52:51 +0430 Subject: an error in wien2k To: wien at zeus.theochem.tuwien.ac.at Dear sir I am working on C32N8H16 with WIEN2K IN LINUX. 1- I upload the scf 2-make the structgen 3- Run scf with kpt=60 4- because of gmingmax I changed 7 to 5 in the first check.. In initialization 5- After the run when I wanted to run dos at the first phase I saw this error or even in electron density in X lapw2 forrtl: severe (24): end-of-file during read, unit 30, file /home/javad/a/a.energy Image PCRoutineLineSource lapw2 00827EF2 Unknown Unknown Unknown lapw2 008270F2 Unknown Unknown Unknown lapw2 007E4502 Unknown Unknown Unknown lapw2 007ABE35 Unknown Unknown Unknown lapw2 007AB722 Unknown Unknown Unknown lapw2 007C4AE8 Unknown Unknown Unknown lapw2 0043C331 fermi_ 43 fermi_tmp_.F lapw2 00465109 MAIN__258 lapw2_tmp_.F lapw2 00409B96 Unknown Unknown Unknown libc.so.6 2AC919210436 Unknown Unknown Unknown lapw2 00409AA9 Unknown Unknown Unknown 0.920u 0.628s 0:01.58 97.4% 0+0k 0+30792io 0pf+0w error: command /usr/wien2k/lapw2 lapw2.def fail This error is in El.dens and almost similar with this in DOS I would be grateful if you answer me as soon as possible. L.Moazzami
[Wien] compilation
Redhat which version?? R.K.Thapa India 2011/5/13 Saad Omran somran at ksu.edu.sa Actually, I am trying to install it on Redhat. Are you using Redhat as well? Thanks, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King Saud University Email: *somran at ksu.edu.sa* Office: +966 1 4676626 http://faculty.ksu.edu.sa/binomran/default.aspx -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [ wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ??? [ paul-fons at aist.go.jp] *Sent:* Friday, May 13, 2011 2:32 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] compilation I have successfully compiled with the Linux fortran compiler as well. Note that there is a statement derived from siteconfig_lapw that appears when you use the compiler that some earlier versions (of ifort 12) has problems with higher optimization levels. The note stated that the problem required compilation of some (didn't say which) modules with lower optimization settings, but that newer versions of the compiler had partially (their words) fixed the problem. I am just learning how to use the program at this stage (I compiled Wien2k this week for the first time) and it does seem to work so ifort seems not to have compilation errors at least. On May 12, 2011, at 8:53 PM, Kulpreet Virdi wrote: Yes, it (Intel(R) Fortran Composer XE) seems to work fine, I've tried it on OpenSUSE 11.3 and Fedora 14 versions of Linux, it works well with both these. Cheers On Thu, 12 May 2011 14:46:56 +0300, Saad Omran somran at KSU.EDU.SA wrote: Dear all, I am wondering if any one has compiled WIEN2 the Intel(R) Fortran Composer XE for Linux. Thanks a lot in advance, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King Saud University Email: somran at ksu.edu.sa Office: +966 1 4676626 http://faculty.ksu.edu.sa/binomran/default.aspx ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Kulpreet Singh Virdi, Research Group Scheu, Room EU1.009 Department of Chemistry Center for Nanoscience, Ludwig-Maximilians-University Munich Butenandstr. 11, 81377 Munich Webpage: http://www.cens.de/index.php?id=568 Tel: +49 89 2180 77505 - Message sent by Cup Webmail (Roundcube) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Paul Fons Functional Nano-phase-change Research Team Team Leader Nanodevice Innovation Research Center (NIRC) National Institute for Advanced Industrial Science Technology METI AIST Central 4, Higashi 1-1-1 Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636 fax. +81-298-61-2939 email: *paul-fons at aist.go.jp* The following lines are in a Japanese font ?305-8562 ? 1-1-1 ? ?? ??? ___ 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/20110514/bd90788b/attachment.htm
[Wien] SP and without SP
Dear Prof. Blaha Does calculation with SP and without SP have same results for bad structure in the simiconductor materials? or SP must be add only for magnetic system? Best Regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110514/32a2a3af/attachment.htm
[Wien] SP and without SP
For non-magnetic systems, the results with and without SP should be exactly the same. On Sat, 14 May 2011, ali ghafari wrote: Dear Prof. Blaha Does calculation with SP and without SP have same results for bad structure in the simiconductor materials? or SP must be add only for magnetic system? Best Regards
[Wien] compilation
Red Hat Enterprise 5.3. Thanks, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King Saud University Email: somran at ksu.edu.samailto:somran at ksu.edu.sa Office: +966 1 4676626 http://faculty.ksu.edu.sa/binomran/default.aspx From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ramkumar Thapa [r.k.th...@gmail.com] Sent: Saturday, May 14, 2011 4:37 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] compilation Redhat which version?? R.K.Thapa India 2011/5/13 Saad Omran somran at ksu.edu.samailto:somran at ksu.edu.sa Actually, I am trying to install it on Redhat. Are you using Redhat as well? Thanks, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King Saud University Email: somran at ksu.edu.samailto:somran at ksu.edu.sa Office: +966 1 4676626 http://faculty.ksu.edu.sa/binomran/default.aspx From: wien-bounces at zeus.theochem.tuwien.ac.atmailto:wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.atmailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ??? [paul-fons at aist.go.jpmailto:paul-f...@aist.go.jp] Sent: Friday, May 13, 2011 2:32 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] compilation I have successfully compiled with the Linux fortran compiler as well. Note that there is a statement derived from siteconfig_lapw that appears when you use the compiler that some earlier versions (of ifort 12) has problems with higher optimization levels. The note stated that the problem required compilation of some (didn't say which) modules with lower optimization settings, but that newer versions of the compiler had partially (their words) fixed the problem. I am just learning how to use the program at this stage (I compiled Wien2k this week for the first time) and it does seem to work so ifort seems not to have compilation errors at least. On May 12, 2011, at 8:53 PM, Kulpreet Virdi wrote: Yes, it (Intel? Fortran Composer XE) seems to work fine, I've tried it on OpenSUSE 11.3 and Fedora 14 versions of Linux, it works well with both these. Cheers On Thu, 12 May 2011 14:46:56 +0300, Saad Omran somran at KSU.EDU.SAmailto:somran at KSU.EDU.SA wrote: Dear all, I am wondering if any one has compiled WIEN2 the Intel? Fortran Composer XE for Linux. Thanks a lot in advance, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King Saud University Email: somran at ksu.edu.samailto:somran at ksu.edu.sa Office: +966 1 4676626 http://faculty.ksu.edu.sa/binomran/default.aspx ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Kulpreet Singh Virdi, Research Group Scheu, Room EU1.009 Department of Chemistry Center for Nanoscience, Ludwig-Maximilians-University Munich Butenandstr. 11, 81377 Munich Webpage: http://www.cens.de/index.php?id=568 Tel: +49 89 2180 77505 - Message sent by Cup Webmail (Roundcube) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Paul Fons Functional Nano-phase-change Research Team Team Leader Nanodevice Innovation Research Center (NIRC) National Institute for Advanced Industrial Science Technology METI AIST Central 4, Higashi 1-1-1 Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636 fax. +81-298-61-2939 email: paul-fons at aist.go.jpmailto:paul-fons at aist.go.jp The following lines are in a Japanese font ?305-8562 ? 1-1-1 ? ?? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto: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/20110514/00535cbc/attachment-0001.htm
[Wien] PassWord
Dear Prof. Perer Blaha, I have a question about PassWord of w2web. I put username and password into two blanks. These username and password is same as those used when I downloaded a new version Wien2k. But I cannot start Wien2k session on w2web. The number of computers installed Wien2k per one licenece is limited ? Sincerely, Masaichiro Mizumaki On 2011/05/13, at 3:46, Peter Blaha wrote: Just a few days ago I changed the link and it points now to the 11.1 executables. Am 12.05.2011 11:13, schrieb ?? ???: Dear Prof. Peter Blaha, Thank you for your help. And I have one more question. I downlaoded Wien2k Ver. 11. I expanded .tar files. I could not find the executable files of Ver. 11 but Ver. 10. Can I think this files are Ver. 11 ? Sincerely, Masaichiro MIzumaki On 2011/04/29, at 15:04, Peter Blaha wrote: The description from the UG should be correct. I know that we changed slightly the input to be compatible with the original input files. I ran the example myself and it seemed to work. However, it is a new option and it is always possible that some mistake, either in the integration of the source code or in the description has been made. Please try to run the Fe example and follow the instructions in the UG as close as possible. If there are still problems, I need more detailed information. Am 28.04.2011 12:12, schrieb ?? ???: Dear Prof. Peter Blaha I try to X-ray MCD spectra calculation by OPTIC. Although I read Wien2k mannual for Ver. 11, I cannot understand how to use. And I read the paper published condmat( arXiv:1104.1558v1) The input file format in Wien2k is different from that of the above paper. Which description content is right ? Please tell me. Sincerely, Masaichiro Mizumaki ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp --
[Wien] PassWord
Dear Masaichiro Mizumaki, The w2web password is not related to the password you obtained to download WIEN2k. When you start your w2web interface (typing w2web on your UNIX machine) the utility ask a username and password, that will be required to connect to to the w2web server. So, you have to choose a username and a password that will be required when you will use the w2web interface. For more details, see page 14 of the Userguide. Regards Xavier Le 14/05/2011 11:15, ?? ??? a ?crit : Dear Prof. Perer Blaha, I have a question about PassWord of w2web. I put username and password into two blanks. These username and password is same as those used when I downloaded a new version Wien2k. But I cannot start Wien2k session on w2web. The number of computers installed Wien2k per one licenece is limited ? Sincerely, Masaichiro Mizumaki On 2011/05/13, at 3:46, Peter Blaha wrote: Just a few days ago I changed the link and it points now to the 11.1 executables. Am 12.05.2011 11:13, schrieb ?? ???:r Dear Prof. Peter Blaha, Thank you for your help. And I have one more question. I downlaoded Wien2k Ver. 11. I expanded .tar files. I could not find the executable files of Ver. 11 but Ver. 10. Can I think this files are Ver. 11 ? Sincerely, Masaichiro MIzumaki On 2011/04/29, at 15:04, Peter Blaha wrote: The description from the UG should be correct. I know that we changed slightly the input to be compatible with the original input files. I ran the example myself and it seemed to work. However, it is a new option and it is always possible that some mistake, either in the integration of the source code or in the description has been made. Please try to run the Fe example and follow the instructions in the UG as close as possible. If there are still problems, I need more detailed information. Am 28.04.2011 12:12, schrieb ?? ???: Dear Prof. Peter Blaha I try to X-ray MCD spectra calculation by OPTIC. Although I read Wien2k mannual for Ver. 11, I cannot understand how to use. And I read the paper published condmat( arXiv:1104.1558v1) The input file format in Wien2k is different from that of the above paper. Which description content is right ? Please tell me. Sincerely, Masaichiro Mizumaki ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] PassWord
Dear Dr. Xavier Thank you for your help. I can run Wien2k on w2web. Sincerely, Masaichro Mizumaki On 2011/05/14, at 18:54, Rocquefelte wrote: Dear Masaichiro Mizumaki, The w2web password is not related to the password you obtained to download WIEN2k. When you start your w2web interface (typing w2web on your UNIX machine) the utility ask a username and password, that will be required to connect to to the w2web server. So, you have to choose a username and a password that will be required when you will use the w2web interface. For more details, see page 14 of the Userguide. Regards Xavier Le 14/05/2011 11:15, ?? ??? a ?crit : Dear Prof. Perer Blaha, I have a question about PassWord of w2web. I put username and password into two blanks. These username and password is same as those used when I downloaded a new version Wien2k. But I cannot start Wien2k session on w2web. The number of computers installed Wien2k per one licenece is limited ? Sincerely, Masaichiro Mizumaki On 2011/05/13, at 3:46, Peter Blaha wrote: Just a few days ago I changed the link and it points now to the 11.1 executables. Am 12.05.2011 11:13, schrieb ?? ???:r Dear Prof. Peter Blaha, Thank you for your help. And I have one more question. I downlaoded Wien2k Ver. 11. I expanded .tar files. I could not find the executable files of Ver. 11 but Ver. 10. Can I think this files are Ver. 11 ? Sincerely, Masaichiro MIzumaki On 2011/04/29, at 15:04, Peter Blaha wrote: The description from the UG should be correct. I know that we changed slightly the input to be compatible with the original input files. I ran the example myself and it seemed to work. However, it is a new option and it is always possible that some mistake, either in the integration of the source code or in the description has been made. Please try to run the Fe example and follow the instructions in the UG as close as possible. If there are still problems, I need more detailed information. Am 28.04.2011 12:12, schrieb ?? ???: Dear Prof. Peter Blaha I try to X-ray MCD spectra calculation by OPTIC. Although I read Wien2k mannual for Ver. 11, I cannot understand how to use. And I read the paper published condmat( arXiv:1104.1558v1) The input file format in Wien2k is different from that of the above paper. Which description content is right ? Please tell me. Sincerely, Masaichiro Mizumaki ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- ___ 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 ?679-51981-1-1 ?? ? Tel:
[Wien] why don't answer my question after three times sending it :(
-- Forwarded message -- From: leila moazzami mohamado...@gmail.com Date: Thu, 12 May 2011 23:52:51 +0430 Subject: an error in wien2k To: wien at zeus.theochem.tuwien.ac.at dear prof blaha I am working on C32N8H16 with WIEN2K IN LINUX. 1- I upload the scf 2-make the structgen 3- Run scf with kpt=60 4- because of gmingmax I changed 7 to 5 in the first check.. In initialization 5- After the run when I wanted to run dos at the first phase I saw this error or even in electron density in X lapw2 forrtl: severe (24): end-of-file during read, unit 30, file /home/javad/a/a.energy Image PCRoutineLineSource lapw2 00827EF2 Unknown Unknown Unknown lapw2 008270F2 Unknown Unknown Unknown lapw2 007E4502 Unknown Unknown Unknown lapw2 007ABE35 Unknown Unknown Unknown lapw2 007AB722 Unknown Unknown Unknown lapw2 007C4AE8 Unknown Unknown Unknown lapw2 0043C331 fermi_ 43 fermi_tmp_.F lapw2 00465109 MAIN__258 lapw2_tmp_.F lapw2 00409B96 Unknown Unknown Unknown libc.so.6 2AC919210436 Unknown Unknown Unknown lapw2 00409AA9 Unknown Unknown Unknown 0.920u 0.628s 0:01.58 97.4% 0+0k 0+30792io 0pf+0w error: command /usr/wien2k/lapw2 lapw2.def fail This error is in El.dens and almost similar with this in DOS I would be grateful if you answer me as soon as possible. L.Moazzami
