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: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> Sent: Monday, February 8, 2016 9:50 AM To: pw_forum@pwscf.org 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: <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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
