[Wien] help required

2012-03-22 Thread Stefaan Cottenier
can i get the correct results with this or not? Very likely: no. In file case.inorb, i put the value of U and keep allo ther values as default. There should be one line per atom to which you want apply U. In file case.indm, i keep all values as default. Idem. Moreover, there is no

[Wien] plz help required

2012-03-22 Thread arqum hashmi
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[Wien] plz help required

2012-03-22 Thread Laurence Marks
Some programs in Wien2k are flexible about the format of the input files; others are not. Almost certainly you have made a mistake in the format of case.inorb, for instance not enough spaces, not the right number of lines with the U or something else. Please read the userguide carefully.

[Wien] plz help required

2012-03-22 Thread arqum hashmi
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[Wien] Questions on the quantitative understanding of DOS and partial DOS

2012-03-22 Thread J. K. Balamurugan
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[Wien] Questions on the quantitative understanding of DOS and partial DOS

2012-03-22 Thread Lee, Yongbin [A LAB]
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[Wien] Questions on the quantitative understanding of DOS and partial DOS

2012-03-22 Thread David Tompsett
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[Wien] Questions on the quantitative understanding of DOS and partial DOS

2012-03-22 Thread J. K. Balamurugan
Wien at zeus.theochem.tuwien.ac.at 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/20120322