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 >>>> <[email protected] >>>> >>>> <mailto:[email protected]>> wrote: >>>> I need help please >>>> >>>> you need help to compute three angles between three vectors? Sure? >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >> ******************************************************** >> - Article premier - Les hommes naissent et demeurent >> libres et ègaux en droits. Les distinctions sociales >> ne peuvent être fondèes que sur l'utilitè commune >> - Article 2 - Le but de toute association politique >> est la conservation des droits naturels et >> imprescriptibles de l'homme. Ces droits sont la libertè, >> la propriètè, la sùretè et la rèsistance à l'oppression. >> ******************************************************** >> >> 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: <[email protected]> >> http://www.ism.cnr.it/english/staff/mattiolig >> ResearcherID: F-6308-2012 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
