Dear All, I am a new user in QE package v 5.3.0. Now I am posting a query regarding the calculation of pdos for a system consisting of 16 atoms. I have followed the steps which i mention below
$ pw.x <rootname.scf.in> rootname.scf.out $ pw.x <rootname.nscf.in> rootname.nscf.out $ projwfc.x <rootname.pdos.in> rootname.pdos.out I got lots of files of projections. I have confused how to plot all. Let I have put 16 atoms of four types like C, O, N and H. So, I have got more files of oxygen atom with projections of individual orbitals. If I got more O atoms files, which one I will consider. I have given the position file which will clear the query. ==================================================================== ATOMIC_POSITIONS C -14.8592548177 -1.2525149224 -1.7790039510 C -14.9308895419 -1.2723855281 -1.7292559978 N -14.9320907743 -1.2347821928 -1.6993892339 H -15.3268887527 -0.8628658387 -1.6715862612 H -14.9088546013 -1.1397895848 -1.6037616132 H -14.9088546013 -1.1397895848 -1.0037616132 H -14.9088493095 -1.1398001684 -1.6037563215 H -14.9088546013 -1.0097948766 -1.6037563215 H -14.0088493095 -1.1398001684 -1.6037563215 C -14.9008493095 -1.1398001684 -1.6037510297 N -14.9489821121 -1.1478807050 -1.5862987640 H -14.5902528550 -0.8018093677 -1.5065252937 O -15.0079800836 -1.3521219560 -1.1588452576 H -13.7009175703 -1.0203542797 -1.1201994431 O -15.8276597670 -1.1591415968 -1.0844006022 H -15.1490481546 -0.4570133476 -1.0791088297 ======================================================================= This gave me files like 'rootname.pdos_atm#1(C)_wfc#1(s)', 'rootname.pdos_atm#1(C)_wfc#2(p)', 'rootname.pdos_atm#10(C)_wfc#1(s)' and 'rootname.pdos_atm#1(C)_wfc#2(p)' Thus, I got more files for carbon, like others also. When, I plot, both positions show different plots. I do not get how to get the pdos of individual atoms of my system. KIndly suggest me some tricks to solve my query. Thanking in advance. -- With Warm Regards Sushant Kumar Behera INSPIRE Fellow Advanced Functional Material Laboratory Deaprtment of Physics Tezpur University ___________________ D I S C L A I M E R This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
