Dear Amita Use the projwfc.x postprocessing tool. At the end of its output you'll find Lowdin charges and a spilling parameter indicating how much of the total charge density does not fit into the Lowdin partitioning. N.B.: the "on-the-fly" estimates of atomic charge you see in pw.x output when you perform nspin=2 calculations are not accurate! Use always projwfc.x, or other external tools like, e.g., Bader analysis, see http://theory.cm.utexas.edu/henkelman/code/bader/ HTH Giuseppe
On Friday, October 28, 2016 02:32:34 PM Amita Sihag wrote: > Dear all > How can i find charge value on individual atom in Quantum Espresso with > nonmagnetic calculations i.e. taking nspin=1 .Please suggest the necessary. > > > Thank you > Amita > Dept of Chemistry > Indian Institute of Technology Gandhinagar ******************************************************** - 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 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum