[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

an I over come this > problem. > > Best wishes > Masood > > > ___ > 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/20120906/d06870c1/attachment.htm>

[Wien] Gauss-broadening"(G-b) in the DOS

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[Wien] Gauss-broadening"(G-b) in the DOS

I think it is rather clear that a larger "broadening" will make the "gap" smaller (and this of course arteficially). Am 06.09.2012 08:51, schrieb Tiem Leong Yoon: > We simulate a tantalate system using LDA+U. We use small k-points, 18, > k-points, and SCF is done in less than 20 cycles. Then it i

[Wien] Some questions about wavefunctions

The wf is written als psi(r)_k = Sum(K) c_K exp(iKr) So obviously the 3 numbers are the K-vectors (full reciprocal space lattice vectors) and the number is the corresponding c_K coefficient. This c_K is here just a real number, sumetimes it could be a complex number. and of course the c_K is diff

[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

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[Wien] Some questions about wavefunctions

es!) With best regards Kyohn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/4a2c5dad/attachment.htm>

[Wien] What is command for Electron loss Plot in Xmgrace ? + Multiple band gap problem in xmgrace

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