Re: [Wien] questions about Wien2k

2016-11-08 Thread Dr. K. C. Bhamu
I want to add one more query and want to explore part of question 2 For example, 1. In a case of the optical properties for a system where we have a,b and c different. In such case we define xx, yy and zz in case.inop and get three components in the case.epcilon file. Does it simply mean that

[Wien] questions about Wien2k

2016-11-08 Thread Brik Hamida
Dear Im using Wien2k code and I have some questions 1) Wien2k code is based on DFT which consideres only the ground state but in the same time the code calculates the absorption spectrum. is this spectrum has a physical sense ? it is correct ? 2) the dielectric functions are calculated

Re: [Wien] problem while plotting Electron density of othorhombic structure

2016-11-08 Thread GM RAI
Dear Tomas, Thanks, for your kind reply, we tried for 3 3 3, but the result is same. Actually, we have made good orthorhombic structure of LaMnO3, as well as tetragonal structure of LiGaTe. We optimized and run SCF successfully. In the Task, We can easily calculate band structure and density of