[Pw_forum] Alpha-Beta-Gamma Angles after a VC-relaxation
francesco.pelizza at strath.ac.uk
Wed May 6 13:41:09 CEST 2015
Hi to everyone,
I am sorry to bother for such a simple question, but I need to be sure
about what QE is giving me in the OUTPUT file.
After a VC-relaxation on a cell with angles with one or more of alpha
beta gamma angles different from 90°, the VC-relaxation OUTPUT file
gives out this:
CELL_PARAMETERS (alat= 9.37304158)
*_0.998026269_* 0.000004734 -0.013893833
0.000009261 _*1.956757114*_ -0.000006827
-0.117999199 -0.000006751 *_1.878825464_*
The Bold and underlined values are the new Alat, Blat and Clat factor to
multiplicate the old alat given, to have the new cell dimension in bohrs.
But I guess the other numbers are giving me the alpha beta and gamma
angles (celldm 4-5-6)....
But who is who?
Thank you very much for reading!
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