Hi, This is to whom my concern!
Any one knows how to reduce the number of w2web process during a scf?. They use about 5-10% of CPU time each one, but sometimes its number increases a lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of w2web with the normal scf programs. It increases the time of a normal scf. Is it normal? or Should I have something wrong installed in my computer? Sincerely, C?sar de la Fuente. -----Mensaje original----- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: martes, 24 de mayo de 2011 8:43 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX You are NOT using the modified file but the old version of symmetry ! The case.outputs file must contain more than just 2 lines with atom coordinates: DETERMINATION OF POINTGROUP FOR ALL POSITIONS Al 1 0.0000000 0.0000000 0.0000000 2 3.8180157 6.1497113 3.8180215 it should be: DETERMINATION OF POINTGROUP FOR ALL POSITIONS Al 1 0.0000000 0.0000000 0.0000000 2 7.6360314 6.1430476 0.0000000 3 0.0000000 6.1563750 0.0000000 4 0.0000000 0.0000000 7.6360430 5 3.8180157 6.1497113 3.8180215 6 11.4540471 6.1363839 3.8180215 7 3.8180157 6.1497113 3.8180215 8 3.8180157 6.1497113 11.4540645 Al1 : 8 Atoms, Index 1 to 8 Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar: > Dear Blaha > First of all, Thank you for your quick reply. > I have done all the steps you mentioned in the previous e-mail. Unfortunately i am getting same error. > Best wishes > Rostam > > On Mon, May 23, 2011 at 4:32 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote: > > I have copied this file and complied it. But still i am getting this error. > > > Did you copy the new executable ??? > > File copied. > cd $WIENROOT/SRC_symmetry > make > cp symmetry .. > > > I checked with diffident version 09.2, 10.1, and 11.1 all of them were > doing same thing. > Please tell me if i have to do something more > Thank you very much > Rostam > > 2011/5/19 Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at> > <mailto:pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>> > > > Hi, > I could verify your problem. > > Symmetry was not adapted for such a simple monoclinic CXZ case (with > only one atom at the origin). > > Replace rstruc.f in SRC_symmetry by the attached file and recompile. > > Thanks for reporting > > Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar: > > Dear all WIEN2k user > I have a problem during the initialization of very simple > structure. this is my structure: > > Al > CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m > RELA > 7.636043 6.156375 7.636043 90.000000 90.00000 138.091152 > ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 8 > Al1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > > > 0 > -- > > 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.at <mailto:blaha at theochem.tuwien.ac.at> > <mailto:blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>> WWW: > > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> <mailto:Wien at zeus.theochem.tuwien.ac.at <mailto: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 <mailto: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 > +43-1-5880115671 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto: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 -- 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.at WWW: 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