Dear Vipul You can do it by using, e.g., tot_charge=+1.0. Remember that you are not performing all-electron calculations in a GTO framework: a background charge density is added to your supercell in order to calculate Ewald's sums. This is going to shift the potential energy (and eigenvalues) of your charged cell wrt the neutral one. HTH Giuseppe
On Friday, October 23, 2015 03:22:32 PM Vipul Shivaji Ghemud wrote: > I want to ionize my cluster i.e. I want to remove an electron from overall > structure and not a specific atom, so that the charge distribution is > uniform and overall charge is less by the charge of 1 electron. Similarly, > I want to do it for cation ******************************************************** - 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
