Structure Factor Phases
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wei...@gfe.rwth-aachen.de
Jan 1, 2026, 8:52:47 AM (13 days ago) Jan 1
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Dear VESTA users,
I am preparing some new material and I need the structure factor amplitudes and structure factor phases for a virtual structure. When I used POWDERCELL and VESTA to do my calculations, I noticed that POWDERCELL calculates the imaginary parts B as zero (as expected) for structures with an inversion centre. This means that the phases can be 0 or Pi. When you do the same calculation in VESTA, the values for F(imag) are not zero. So, the phases aren't just 0 or Pi. Is there an explanation for this? For illustration, I attach the input and results for both programmes.
Best, Tom
I am preparing some new material and I need the structure factor amplitudes and structure factor phases for a virtual structure. When I used POWDERCELL and VESTA to do my calculations, I noticed that POWDERCELL calculates the imaginary parts B as zero (as expected) for structures with an inversion centre. This means that the phases can be 0 or Pi. When you do the same calculation in VESTA, the values for F(imag) are not zero. So, the phases aren't just 0 or Pi. Is there an explanation for this? For illustration, I attach the input and results for both programmes.
Best, Tom
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