[Pw_forum] VC-relaxation celldm 4-5-6
Francesco Pelizza
francesco.pelizza at strath.ac.uk
Thu Jun 4 16:11:19 CEST 2015
Thank you very much !!
Sorry to bother for such a question like this, I thought angles were
explicitly printed in the output so I felt confused to try to grep and
awk the angles.
Grazie infinite per la pazienza!!
On 04/06/15 14:39, Nicola Marzari wrote:
>
> Francesco - to add to Giuseppe's explanation - a lot of info is here:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
>
> and if you click on ibrav:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82064
>
> you'll get all the explanations.
>
> I also think it would be helpful to have a few more info written out
> explicitly
> by the code - maybe at a certain point we could probe this forum to see what
> is most needed by the users.
>
> nicola
>
>
>
>
> On 04/06/2015 15:31, Giuseppe Mattioli wrote:
>> Dear Francesco
>>
>>> CELL_PARAMETERS (alat= 9.37304158)
>>> 0.998026269 0.000004734 -0.013893833
>>> 0.000009261 1.956757114 -0.000006827
>>> -0.117999199 -0.000006751 1.878825464
>> these should be the projections of a b and c on the orthogonal xyz axes (first row a, ...), expressed in {alat} units. With a few calculations you
>> should be able to extract the angles, but, admittedly, it would be useful to have the values in the output. If you are lazy like me, then you can open
>> the pw output with xcrysden, replicate the unit cell and measure the angle between the replicas.
>> HTH
>> Giuseppe
>>
>> On Thursday, June 04, 2015 02:06:30 PM Francesco Pelizza wrote:
>>> 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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>>
>> Giuseppe Mattioli
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> v. Salaria Km 29,300 - C.P. 10
>> I 00015 - Monterotondo Stazione (RM), Italy
>> Tel + 39 06 90672836 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>> http://www.ism.cnr.it/english/staff/mattiolig
>> ResearcherID: F-6308-2012
>>
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