Dear all, The pseudo wave function that I have produced of the 3d orbital in the above configuration has a sharp spike in the plot. My main objective is to remove this spike which I have been unable to do even upon varying the parameters.
The input file is as follows: &input iswitch=3, rlderiv=1.8, rel=0, zed=14.0, config="[Ne] 3s2 3p2 3d0", dft='PBE', / &inputp lloc=2, pseudotype=1, file_pseudopw='Si.UPF', zval=4.0, tm=.true., / 3 3S 1 0 2.00 0.00 2.20 2.20 3P 2 1 2.00 0.00 2.20 2.20 3D 3 2 0.00 0.00 1.20 2.20 It would be a pleasure if anyone could look into this problem and give some suggestions. Thanking You Yours sincerely, Harshit Bharti Visvesvaraya National Institute of Technology, Nagpur
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
