[Wien] kmesh control in OPTIC

x kgenwith desired number of points x lapw1 x lapw2 -fermi x optic The input in case.inop can only be used to get the matrix elements for some restricted k-point set, which is a subset of klist. Am 07.11.2012 12:07, schrieb xiang kong: > Dear All, > > I am trying to calculate the optical pro

[Wien] kmesh control in OPTIC

gerernated in kgen. *Any one has the problem before, and could share your solution?* *Thank you very much! * *Best regards Xiang* * -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121107/ec7cfe14/attachment.htm>

[Wien] error : ifft too small in xcpot3

Increase the 1.00 "enhancement factor" in case.in0 to eg. 1.3 Am 07.11.2012 06:27, schrieb Mojtaba Zareii: > Dear Wien2k users > I wanted to study the electronic structure of LaNi5H7 compound. I used > the experimental lattice constants and Wyckoff positions as start > point. To get the optimized

[Wien] Charge Transfer

One method is Baders "atoms in molecules" and you can run the aim program. Am 07.11.2012 06:29, schrieb Mojtaba Zareii: > I want to calculate how many charges do transfer from the Ni atom to > La atom in LaNi5 compound (to study bonding effects between these > atoms). > How can I find it? Which

[Wien] Charge Transfer

I want to calculate how many charges do transfer from the Ni atom to La atom in LaNi5 compound (to study bonding effects between these atoms). How can I find it? Which file do present it? Thank you S.M.Zareii

[Wien] error : ifft too small in xcpot3

Dear Wien2k users I wanted to study the electronic structure of LaNi5H7 compound. I used the experimental lattice constants and Wyckoff positions as start point. To get the optimized lattice parameters, I set Rmt equal to 2.35, 1.8 and 0.9 (in a.u.) for La, Ni and H atoms, respectively. The RmtKmat