[Wien] DOS for -eece or -orb
Just use: x lapw2 -c -up/dn -so -p -qtl (-eece is used to tell the programs to calculate the HF-potential and to apply it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not need to specify -eece. PS: When you want a better k-mesh or a band structure, you must use x lapw1 -up (-band -c -p) x lapw1 -dn (-band -c -p) x lapwso -up -orb (-p)(so that the orbital potential produced by -eece is taken into account) John Appleton schrieb: Dear Prof. Blaha, After running runsp_lapw -i 100 -ec 0.0001 -eece -so -p, I tried to compute the DOS using x lapw2 -c -up/dn -so -p -eece -qtl but the case.qtlup/dn is empty. How do I go about it. Also for a runsp_lapw -i 100 -ec 0.0001 -orb -so -p what will be the command line to obtain case.qtlup/dn? Thanks ___ 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] About executable version
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg.
[Wien] About executable version
A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ 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] lapw1 error
Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax EnergyEFG001EFG002EFG003FGL002FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.2486.496 4.363 7.5-27195.334269-2.27106-1.64080-0.224603.1116.223 3.118 8.0-27195.514622-2.21646-1.59369-0.203784.2928.584 1.721 8.5-27195.591384-2.24236-1.62922-0.203315.12610.253 2.37 9.0-27195.62386 -2.26456 -1.63898-0.203965.52411.048 2.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x lapw1, without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker 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 Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Bring your gang together. Do your thing. Find your favourite Yahoo! Group. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/cee05de0/attachment.html
[Wien] About executable version
While this will probably work, a word of caution. In some recent linux versions LD_LIBRARY_PATH is not exported when you run a job using the at command, so this may not work in all cases. The best solution is probably to ensure that the ifort/mkl libraries are appropriately added. Some options: 1) Do it via /etc/ld.so.conf.d (look at man ldconfig) 2) Compile with -static, works fine for the latest ifort 3) Add something like source /opt/intel/mkl/10.0.3.020/tools/environment/mklvars32.csh to your .cshrc, and in $WIENROOT/parallel_options and similar versions in .bashrc. On Thu, Jul 17, 2008 at 4:42 AM, Javad hashemifar jhashemifar at gmail.com wrote: a possible solution: please run the following command in the terminal: set LD_LIBRARY_PATH=$LD_LIBRARY_PATH:here write the path where you have installed libraries and then run x lapw2 -qtl if it works then add the first command to your login shell (.cshrc or .bashrc or .tcshrc) S.J. Hashemifar On Thu, Jul 17, 2008 at 10:58 AM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ 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 --- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] About executable version
Dear Peter Blaha and S.J. Hashemifar, Thanks for quick replies, Oleg - Original Message - From: Javad hashemifar To: A Mailing list for WIEN2k users Sent: Thursday, July 17, 2008 1:42 PM Subject: Re: [Wien] About executable version a possible solution: please run the following command in the terminal: set LD_LIBRARY_PATH=$LD_LIBRARY_PATH:here write the path where you have installed libraries and then run x lapw2 -qtl if it works then add the first command to your login shell (.cshrc or .bashrc or .tcshrc) S.J. Hashemifar On Thu, Jul 17, 2008 at 10:58 AM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ 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 --- -- ___ 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/20080717/762254b6/attachment.html
