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.peli...@strath.ac.uk >>> >>> <mailto:francesco.peli...@strath.ac.uk>> wrote: >>> I need help please >>> >>> you need help to compute three angles between three vectors? Sure? >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> 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: <giuseppe.matti...@ism.cnr.it> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum