[Wien] Phase of X-ray structure factors by lapw3

[Ding Peng]

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 extract the complete form of X-ray structure
factors from case.clmsum by lapw3.

The case I use in DFT calculation is GaN, the  atomic structure of which is
not centro-symmetric, leading the values of structure factors to be complex
numbers. However the X-ray factors calculated from lapw3 are real numbers,
which are the amplitude of the structure factors. Therefore the phase
information of the structure factors get lost. Given the DFT-calculated
atomic and electronic structure, the phase of the structure factors can be
revealed by Fourier transforms. But the command 'x lapw3' seems not to
output these phase informations.

My question is:
Is there any way to calculate the phase of structure factors by lapw3 or
other component subprograms of Wien2k?

Many thanks in advance,

Ding
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