[Wien] 4-D optimization

2011-09-16 Thread Viktor Zano
__ > >? > Wien mailing list > >? > Wien at zeus.theochem.tuwien.ac.at > >? > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >? > > > > > > > _ > > Victor Y. Zenou > > PhD student > > Department of Materials Engineering > > BGU > > > > ? > > > > > > ___ > > 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 > _ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/bbe7deb7/attachment.htm>

[Wien] FGL total force

2011-09-16 Thread Stefaan Cottenier
> Why sometimes, FGL total force is not calculated? Maybe because you did not specify the -fc convergence criterium? And in case you did, maybe because convergence was not reached? (see the end of case.dayfile) Stefaan

[Wien] 4-D optimization

2011-09-16 Thread Peter Blaha
> Sorry for the minimum info. I tried 3-D and got the following: > Commandline: x optimize -up > Program input is: "6 16 1.0 " Why do you leave the default value of 16 in the input field for options 5-7 ?? For option 6: specify number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5) You h

[Wien] 4-D optimization

2011-09-16 Thread Peter Blaha
If you want to optimize only a,b,c, it is NOT a 4D case, but a 3D (option 6, not 7). Then: nobody can help you, when you provide us just with: error: command optimize upoptimize.def failed) Once you "click" on the button, what screen do you get ? Do you see something like: Commandline: x

[Wien] Symmetry pts in Brillouin zone

2011-09-16 Thread J. K. Balamurugan
lt; >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > >> >> >> >> >> -- >> /K. Balamurugan >> Pittsburgh, USA. >> +1 412 961 5055 / >> >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- *K. Balamurugan Pittsburgh, USA. +1 412 961 5055* -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/d3450564/attachment.htm>

[Wien] 4-D optimization

2011-09-16 Thread Viktor Zano
> Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/b1f94884/attachment.htm>

[Wien] FGL total force

2011-09-16 Thread Laurence Marks
As a little more information/explanation, calculating the forces is slightly slower than not calculating them so by default they are not calculated. (Calculating the forces used to be much, much slower, but Peter managed to optimize this with a speed improvement of 10-100 some time ago.) On Fri, S

[Wien] 4-D optimization

2011-09-16 Thread Viktor Zano
Materials Engineering BGU? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/d1630fb6/attachment.htm>

[Wien] parallel compuation

2011-09-16 Thread Peter Blaha
No. But you have to analyse your run in more detail. Am 16.09.2011 02:23, schrieb Yundi Quan: > Hi, When using k point parallelization, I usually request 4 nodes with 8 > cores/node. And for most of my jobs, walltime is 24 hours. However, cpu time > is less than 1 hour. > Is this normal? > > > Y

[Wien] Symmetry pts in Brillouin zone

2011-09-16 Thread Peter Blaha
Yes, w2web reads the crystal lattice (P, B, F, H) and takes automatically the corresponding template. However, w2web does not take into account the spacegroup (symmetry) and cannot distinguish between eg. a "cubic P" and a "tetragonal P" lattice, but uses always the same template (for a cubic case

[Wien] FGL total force

2011-09-16 Thread Yundi Quan
> 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/20110916/b10e0215/attachment.htm>

[Wien] FGL total force

2011-09-16 Thread Yundi Quan
Hi, Why sometimes, FGL total force is not calculated? Yundi -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/4b5ed532/attachment.htm>