Dear QE users, I want to generate PBE pseudopotential for Cr using rrkj method. The input is as follows. However, the generated s, p wave functions have a node. Could someone give me suggestions how to modify the input to get reasonable wave functions? Best regards, Sai
&input title='Cr', zed=24., rel=1, config='[Ar] 4s1.0 3d5.0 4p0', iswitch=3, dft='PBE' / &inputp pseudotype=3, file_pseudopw='Cr.pbe-rrkjus.UPF', lloc=-1, rcloc=1.8, which_augfun='PSQ', rmatch_augfun=0.68, nlcc=.true., new_core_ps=.true., rcore=0.6, tm=.true. / 6 3S 1 0 0.00 2.00 1.10 1.30 0.0 4S 2 0 1.00 0.00 0.80 1.40 0.0 3P 2 1 0.00 6.00 1.00 1.30 0.0 4P 3 1 0.00 0.00 1.00 1.60 0.0 3D 3 2 5.00 0.00 1.40 2.00 0.0 3D 3 2 0.00 -0.05 1.40 2.00 0.0
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
