Re: [Wien] ERROR in Optical Properties Calculation

Dear Dr Amit According to reply of Prof Blaha in his previous mails. The number is given by default and one can run the calculation without changing this number. Try your calculation keeping this number fix. any comment from experts may also help you. regards

[Wien] Optimal lattice constants in orthorombic structure ?

Dear professor Blaha I use option 6 of optimization to optimize lattice constants of orthorombic structure. Optimal lattice constants (a, b, c) are in which output file ? Or how to find them? Best Regard -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research

Re: [Wien] Optimal lattice constants in orthorombic structure ?

You can use the script parabolfit_lapw [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html ]. Refer to the WIEN2k 14.2 usersguide (section 5.10.3 parabolfit_lapw) [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. On 6/24/2015 1:42 AM, Marzieh Gh wrote:

Re: [Wien] charge fluctuation problem

Frequently this is because there is something wrong with how you have setup the physical model, e.g. RMT, RKMAX, k-points, U etc. However, since you did not provide any of this information it is impossible to say anything useful. On Tue, Jun 23, 2015 at 12:16 PM, Seyyed Amir Abbas Emami