[Wien] WIEN2k_9.2 - missing function in lapack_lapw + cputim for IBM/AIX wich xlf

Thanks for the report. I fixed the two non-standard fortran lines and I've also added cputim_aix.f and the missing lapack subroutines to lapack_lapw (thanks to M.Divis). Juergen Spitaler schrieb: > Dear Prof. Blaha! > > We have just finished to compile WIEN2k_09.2 on our IBM/AIX cluster > w

[Wien] stop error

n/ > > ZhengMing Sun (Z. M. Sun, Ph.D) > > Senior Research Scientist > > Materials Research Institute for Sustainable Development > > National Institute of Advanced Industrial Science and Technology (AIST) > > 2266-98 Anagahora, Shimoshidami, Moriyama-ku, Nagoya, 463-8560 Japan > > > > > > -- > - > 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 > - -- next part -- A non-text attachment was scrubbed... Name: compile.msg Type: application/octet-stream Size: 18028 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091002/1a4f193b/attachment.dll>

[Wien] WIEN2k_9.2 - missing function in lapack_lapw + cputim for IBM/AIX wich xlf

Dear Prof. Blaha! We have just finished to compile WIEN2k_09.2 on our IBM/AIX cluster with an xlf fortran compiler and the options "-O5 -qarch=pwr5 -q64". We encountered the following problems/missing parts of the new package: - the lapack routine "dsytri", which is used in the new version of th

[Wien] Geometry optimization: constraint failed?

Dear Laurence, thank you very much for the detailed suggestions. Best regards, Oleg >>> Laurence Marks 10/02/09 11:11 AM >>> Setting a zero in case.inM only sets the gradient to zero, but you can (do) have movement if the Hessian has non-zero cross-terms involving this co-ordinate. With 8.3 y

[Wien] parallel calculation stops waiting for a pass inssh root@localhost

Dear Prof. Blaha and Duy Le Thanks for your help, but I found modifying "lapw1cpara" and "lapw1para" scripts by hand, they can work properly for me. # #In this section use 0 to turn of an option, 1 to turn it on, #respectivel

[Wien] Geometry optimization: constraint failed?

Setting a zero in case.inM only sets the gradient to zero, but you can (do) have movement if the Hessian has non-zero cross-terms involving this co-ordinate. With 8.3 you need to run pairhess again AFTER editing case.inM, and copy .minpair to .minrestart (and delete .min_hess if it is there). This

[Wien] Geometry optimization: constraint failed?

Dear Wien2k Users and Developers, I calculate desorption of a dimer from a surface of III/V semiconductor using WIEN2k_08.3 (Release 18/9/2008). In this calculation, I would like to restrict the dimer from motion in Z direction perpendicular to the surface, though allow the atom to move in X-Y

[Wien] parallel calculation stops waiting for a pass in ssh root@localhost

First about "security": You should NOT run ieN2k as user "root". root is the system administrator, and one should be root ONLY when doing sysadmin tasks. Create a "regular" user and run "normal work" as restricted user. k-parallelization has 2 options during siteconfig: "shared memory" machin

[Wien] parallel calculation stops waiting for a pass in ssh root@localhost

y/ricardo/ricardo.htm > > - > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091002/8385fde2/attachment.htm>