Re: [Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

Hi, during initialization (init_lapw) only LDA/GGA methods can be used to generate case.clmsum. By default this the GGA PBE. Hartree-Fock is not implemented in the program lstart (called by init_lapw) to calculate the isolated atoms. FT On Tuesday 2017-10-03 10:54, Ding Peng wrote: Date:

[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

Dear Wien2k Users and experts, I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my calculations is to get X-ray structure factors Fg from case.clmsum by lapw3. In order to calculate the X-ray