I mean I need help to know where I can find the information from which I
can calculate "celldm 4-5-6".
Begin final coordinates
new unit-cell volume = 725.36965 a.u.^3 ( 107.48869 Ang^3 )
CELL_PARAMETERS (alat= 16.21385015)
1.004657057 0.000000000 0.000000000
0.000000000 0.559585576 0.000000000
0.000000000 0.000000000 0.302702891
FROM this grid of result I assume Alpha, Beta and Gamma are all 0 (90°).
Begin final coordinates
new unit-cell volume = 3018.74953 a.u.^3 ( 447.33252 Ang^3 )
CELL_PARAMETERS (alat= 9.37304158)
0.998026269 0.000004734 -0.013893833
0.000009261 1.956757114 -0.000006827
-0.117999199 -0.000006751 1.878825464
BUT from this grid, I guess Alpha, Beta and Gamma are not all equal to 0.
And I do not know how to get these values, and never found the
explanation somewhere in many tutorials I downloaded.
I know is an extremely easy question, but I still do not know the output
format for getting Alpha, Beta and Gamma.
Sorry for my lack of knowledge.
I am still stuck
On 04/06/15 13:46, Paolo Giannozzi wrote:
On Thu, Jun 4, 2015 at 2:20 PM, Francesco Pelizza
<[email protected]
<mailto:[email protected]>> wrote:
I need help please
you need help to compute three angles between three vectors? Sure?
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