Dear Chi-Ta > ".cube" shows a new set of cartesian coordinates based on fileout, > which is different from my original cartesian coordinates.
Check whether the refolding of coordinates into your supercell possibly made by pw.x or pp.x yielded a different but equivalent set of cartesian coordinates. > Is it normal to have a new set of cartesian coordinates? In this > case, will it affect bader charge? It is in cube files, and no, it does not affect the results of Bader analysis. HTH Giuseppe Quoting "Yang, Chi-Ta" <[email protected]>: > Dear Giuseppe, > > Thanks for your replay. I tried bader charge analysis, but have a > concern about it. > I used cartesian coordinates in my pw.x input file. I noticed that > the coordinate systems in the output files of pp.x (fileout and.cube > ) are different. > > "fileout" shows crystal coordinates > > ".cube" shows a new set of cartesian coordinates based on fileout, > which is different from my original cartesian coordinates. > > Is it normal to have a new set of cartesian coordinates? In this > case, will it affect bader charge? > > Thanks a lot, > Chi-Ta Yang > University of Iowa > > ________________________________________ > From: [email protected] <[email protected]> on > behalf of Giuseppe Mattioli <[email protected]> > Sent: Monday, February 8, 2016 9:50 AM > To: [email protected] > Subject: Re: [Pw_forum] Charge analysis in QE > > Dear Chi-Ta Yang > >> For the charge analysis in QE, is it fine to use the charge values >> from the .out files? > > No, it is a fast on-the-fly calculation. You can post-process your > results a) with projwfc.x to obtain Lowdin charges or b) with pp.x > to export the > total charge density as a .cube file and then with an external tool > you find here (http://theory.cm.utexas.edu/henkelman/code/bader) to > calculate the > Bader charges from the cube files. Better results are obtained by > using denser FFT grids than default ones and by using NC or PAW PPs > in the case of > the Bader tool. > > HTH > Giuseppe > > On Monday, February 08, 2016 03:26:32 PM Yang, Chi-Ta wrote: >> Dear All, >> >> >> For the charge analysis in QE, is it fine to use the charge values >> from the .out files? (below) >> >> If yes, do you recommend to use high K point for a better quality >> of these values or other recommendations? What kind of charge is >> this (ex: >> bader...) ? >> >> >> >> Magnetic moment per site: >> atom: 1 charge: 2.1845 magn: 0.1742 constr: 0.0000 >> atom: 2 charge: 2.1716 magn: 0.1740 constr: 0.0000 >> atom: 3 charge: 2.1820 magn: 0.1742 constr: 0.0000 >> atom: 4 charge: 2.1826 magn: 0.1743 constr: 0.0000 >> atom: 5 charge: 2.1711 magn: 0.1739 constr: 0.0000 >> atom: 6 charge: 2.1841 magn: 0.1741 constr: 0.0000 >> atom: 7 charge: 7.3535 magn: 1.9625 constr: 0.0000 >> atom: 8 charge: 7.3507 magn: 2.0039 constr: 0.0000 >> >> Thanks a lot, >> Chi-Ta Yang >> University of Iowa > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
