[Wien] problem with w2web"Error - Failed to open file"

browser to http://sufyan:8880 . i have this Error - Failed to open file thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/4fba3c27/attachment.htm>

[Wien] sum of eigenvalue

tp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >>-- >> >> P.Blaha >> >> -- >>Peter BLAHA, Inst.f. Materials

[Wien] sum of eigenvalue

_ >> 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 > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/d441941d/attachment-0001.htm>

[Wien] antiferromagnetic calculation

Dear prof Blaha and wien2k user Can you tell me how to do antiferromagnetic calculation using WIEN2K? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur

[Wien] a question regarding space group and primitive cell

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[Wien] sum of eigenvalue

/info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/bbf2837b/attachment.htm>

[Wien] a question regarding space group and primitive cell

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[Wien] sum of eigenvalue

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[Wien] sum of eigenvalue

No, the weights are not always constant for a given k-point, but they could. However, they can also change, can even be negative (TETRA with Bl?chl corrections) and eigenvalues above EF may have quite a large weight because of the integration. The sum of all weights should give the number of vale

[Wien] antiferromagnetic calculation

> Can you tell me how to do antiferromagnetic calculation using WIEN2K? See the FAQ : http://www.wien2k.at/reg_user/faq/afm.html Stefaan

[Wien] a question regarding space group and primitive cell

>We have done a calculation for a material > having space group *Pnma.* The material has *4 in equivalent* atoms and > total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates > of previous calculation and make *all of them inequivalent by changing >

[Wien] sum of eigenvalue

The "weight" files as well as the "help" files (option -help) contain the "integration weights" for each k-point and eigenvalue. Am 10.12.2010 09:30, schrieb Bin Shao: > Dear Prof. Peter Blaha, > > Thank you for your quick reply! > > I recheck the description of input file of lapw2 in UG and note

[Wien] sum of eigenvalue

No, state-tracking is not implemented. Summing up eigenvalues "by hand" is not that easy for a metal. You need to consider the different weights for different k-points, and you need to consider that near EF some eigenvalues will not necessarily have occupation 0/1, but better "integration methods