[Wien] negative position in rstruc.
Dear Prof. Peter Blaha, Thank you for your help and advice. I can calculate the electronic states of LaCoO3. Your Sincerely, Masaichiro Mizumaki On 2011/06/24, at 17:55, Peter Blaha wrote: Are you using the latest WIEN2k version and also applied the fix mentioned at http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014608.html I have no problems with your struct file and x symmetry. Am 24.06.2011 08:18, schrieb ?? ???: Dear Prof. Peter Blaha, and Wien2k users, I try to the band structure of LaCoO3. I use LaCoO3 structure information as follows. Space Group # 167 R-3C a=5.44A b= 5.44A c=13.1A alpha=beta=90 gamma=120 atom position La (0.25,0.25,0.25) Co (0.00,0.00,0.00) O (0.1978,0.3022,0.75) When I run the command x symmetry, I meet the error negative position in rstruc. Wien2k said that Please report. How I overcome this problem ? Please tell me. 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 -- 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 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] problem with lapw2
Dear WIEN2k users, I have this problem when I run w2web. I calculate the band of ferromagnetic material CaCu3Fe4O12 with the space group #204(Im-3). I show the error message as follows. error: command /home/mizumaki/wien2k/lapw2 uplapw2.def failed stop error Please can someone help me to overcome this problem ? Best regards, On 2011/01/18, at 18:57, Peter Blaha wrote: The error message is misleading. It stems from the time where we detected from the case.inst file the value for case in parallel-calculations . Nowadays this is done by: setenv PWD $cwd set case= $PWD set case= $case:t if ($case == ) then echo ERROR: no case.inst-file - exit This means from the name of the current working directory. The error could be caused by a missing directory (filesystem) on the remote computer. Either the filesystem where your calculation resides is not mounted on one of the remote computers, or the NFS system is overloaded and temporarely cannot give byk the information, Try to use a SCRATCH variable pointing to a local directory to reduce NFS traffic. Am 18.01.2011 08:53, schrieb Aboudi Hamouda: Dear Wien2k users, I have this problem when I run parallel calculations. This arrive only with some systems and not all the systems. .. - starting parallel LAPW1 jobs at Mon Jan 17 23:27:58 AST 2011 running LAPW1 in parallel mode (using .machines.help) 4 number_of_parallel_jobs cn030(2) 283.001u 0.695s 4:44.13 99.85% 0+0k 0+0io 0pf+0w cn030(2) 286.373u 1.008s 4:47.76 99.87% 0+0k 0+0io 0pf+0w cn030(2) 296.787u 0.532s 4:57.78 99.85% 0+0k 0+0io 0pf+0w cn030(2) 281.630u 1.117s 4:43.13 99.86% 0+0k 0+0io 0pf+0w cn030(1) 128.725u 0.353s 2:09.25 99.86% 0+0k 0+0io 0pf+0w cn030(1) 125.805u 0.524s 2:06.68 99.72% 0+0k 0+0io 0pf+0w Summary of lapw1para: cn030 k=10 user=1402.32 wallclock=1408.73 0.259u 0.479s 6:57.75 0.1% 0+0k 0+0io 0pf+0w lapw2 -up -p (23:34:55) running LAPW2 in parallel mode ERROR: no case.inst-file - exit 0.009u 0.023s 0:00.06 33.3% 0+0k 0+0io 0pf+0w error: command /home/aboudi/wien2k/lapw2para -up uplapw2.def failed stop error It seems that wien2k can't find inst file. when I check my directory, I see the inst file. Please can someone help me to overcome this problem ? Best regards, ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 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 -- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/164eea64/attachment.htm
[Wien] mixer error
Dear Prof. P. Balha, Thank you very much for your help. I examined the mixer.error file. mixer.error files are described as follows. 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.000 0.000 0.000 'ROTDEF' - atomposition of index 0.000 0.250 0.250 I read users manual but I do not understand in which part ROTDEF is appeared . Please tell me. Sincerely yours, Masaichiro Mizumaki On 2011/05/18, at 23:18, Peter Blaha wrote: Sorry, but nobody can help you with this kind of information. The error is probably in mixer, not in lapw2 as written below. ls -als *.error examine the content of a non-zero error file. Am 18.05.2011 16:09, schrieb ?? ???: Dear Prof. P. Balha and WIEN2k users, Please tell me how to resolve this problem I calculate the band structure of Laves phase compound CeFe2. (Space Group #277) In lapw2 sequence, error occurred and program is stopped. And then, error messages were described as follows; Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2 on mizuMCD with PID 791 using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11 start(Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go) cycle 1 (Wed May 18 11:40:52 JST 2011) (40/99 to go) lapw0 (11:40:52) 5.965u 0.062s 0:06.12 98.3% 0+0k 0+0io 0pf+0w lapw1 -up(11:40:59) 4.947u 0.640s 0:05.67 98.4% 0+0k 0+0io 0pf+0w lapw1 -dn(11:41:04) 5.121u 0.698s 0:05.96 97.4% 0+0k 0+0io 0pf+0w lapw2 -up (11:41:10) 4.304u 0.506s 0:04.85 98.9% 0+0k 0+0io 0pf+0w lapw2 -dn (11:41:15) 3.666u 0.469s 0:04.16 99.0% 0+0k 0+0io 0pf+0w lcore -up (11:41:19) 0.009u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w lcore -dn (11:41:19) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+0io 0pf+0w mixer (11:41:19) 0.015u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w stop error Please help me. Sincerely yours, Masaiciro Mizumaki ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp mailto:mizumaki at spring8.or.jp -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 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 -- -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2069 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/df362ed9/attachment.p7s
[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 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:
