[QE-users] Probable bug in XCrysDen-1.6.2

[Mpayami]

Dear Prof. Antone Kokalj,

Kindly, for a certain crystal which the input and output files are attached, when I try to analyze the output of a vc-relax
in a QE run, I tried to visualize the output structure in two ways:
1- visualize only the optimized coordinate,
2- visualize all coordinates and select the last frame.

My experience shows that the outcomes are different. The JPG files are also attached.
It seems maybe there remains a small bug in the 1.6.2 version of XCrysDen.
I would be grateful if you please let me know if I am wrong.

Best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98 21 82066504




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