[Pw_forum] Alpha-Beta-Gamma Angles after a VC-relaxation

Francesco Pelizza 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!

Francesco Pelizza
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