Re: [Wien] Calculation of Electron Structure Factor by lapw3

2017-10-02 Thread Peter Blaha
Yes, of course the negative sign and the convention about the factor 2 PI is not considered when one uses a program which was designed originally for X-ray structure factors. On 10/02/2017 09:41 AM, Ding Peng wrote: Dear Peter, Many thanks for your answers. I have followed your instructions a

Re: [Wien] Calculation of Electron Structure Factor by lapw3

2017-10-02 Thread Ding Peng
Dear Peter, Many thanks for your answers. I have followed your instructions and find that the value of electron structure factor Vg derived directly from case.vcoul is approximately -2pi times of the actual value of Vg. Regards, Ding > On 23 Sep 2017, at 11:21 pm, Peter Blaha wrote: > > It s

Re: [Wien] Calculation of Electron Structure Factor by lapw3

2017-09-23 Thread Peter Blaha
It should work, however, you must select "VAL", as the R2V files are normalized in the same way as the clmval files, while the clmsum ("TOT") files have a different normalization. Am 23.09.2017 um 11:42 schrieb Ding Peng: Dear Wien2k users, I am runnning wien2k version 16.0 on my Linux PC wit

[Wien] Calculation of Electron Structure Factor by lapw3

2017-09-23 Thread Ding Peng
Dear Wien2k users, 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 electron structure factors Vg from the coulomb potentials. I am running Cu.struct, which is the case