[Pw_forum] VC-relaxation celldm 4-5-6

[Francesco Pelizza]

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 
> <francesco.pelizza at strath.ac.uk 
> <mailto:francesco.pelizza at strath.ac.uk>> wrote:
>
>     I need help please
>
>
> you need help to compute three angles between three vectors? Sure?
>
>
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