On Thu, 2015-01-08 at 11:53 -0600, Sai Kumar Ramadugu wrote: > > If I run a pseudopotential generation calculation with iswitch=3, then > the ld1.wfc prints the 3d but the ld1ps.wfc does not print the 3d > states and hence the generated UPF does not 3d in <PP_PSWFC> section. > So how can I add manually the 3d section to the <PP_PSWFC> section?
you have just 3s and 3p angular momentum channels in your PP. You may run a "test" calculation like this, for instance: &input atom='Al', rel=1, iswitch=2, config='[Ne] 3s2 3p1 3d0', dft='PBE' / &test file_pseudo='Al.pbe-nl-rrkjus_psl.1.0.0.UPF', !File name nconf=1, configts(1)='3s1 3p1 3d0', !Electronic configuration / Note that the 3d orbital is not bound for the ground state of Al. This is why I have removed an electron in the test configuration P. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
