If I remember correctly, the first test is performed for the semilocal form of the pseudopotential, and thus yields by construction the same eigenvalues; the second, with the separable (Kleinman-Bylander) form, which may sometimes badly fail
P. On Tue, 2014-07-29 at 19:52 +0200, WF wrote: > Dear everyone, > I am trying to produce a norm-conserving pp of Cu with 3s and 3p > included. Regardless of the quality of the pp, I met some problems in the > consistency of tests. > > The input file is > &input > atom="Cu" > dft="PBE" > config="[Ar] 3d10 4s1 4p0" > iswitch=3 > > rlderiv=2.90 > eminld=-4.0 > emaxld=2.0 > deld=0.01 > nld=3 > / > &inputp > pseudotype=1 > rho0 = 0.001 > rcore = 2.00 > lloc = -1 > rcloc = 2.0 > file_pseudopw="Cu.pz-rrkj.UPF" > / > 3 > 3S 1 0 2.00 0.00 0.9 0.9 > 3P 2 1 6.00 0.00 1.1 1.1 > 3D 3 2 10.00 0.00 1.3 1.3 > &test > configts(1)="3s2 3p6 3d10 4s1 4p0" > / > > And the test passed as > n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) > 1 0 3S 1( 2.00) -8.43051 -8.43051 0.00000 > 2 1 3P 1( 6.00) -5.30241 -5.30241 0.00000 > 3 2 3D 1(10.00) -0.37027 -0.37027 0.00000 > 2 0 4S 1( 1.00) -0.33878 -0.33844 -0.00034 > 3 1 4P 1( 0.00) -0.05121 -0.05129 0.00008 > > However, if I write another input file to test with this pp: > &input > atom = 'Cu' > dft = 'PBE' > config = '[Ar] 3d10 4s1 4p0' > iswitch = 2 > > rlderiv=2.90 > eminld=-4.0 > emaxld=2.0 > deld=0.01 > nld=3 > / > > &test > file_pseudo = 'Cu.pz-rrkj.UPF' > configts(1)="3s2 3p6 3d10 4s1 4p0" > ecutmin = 50 > ecutmax = 300 > decut = 50 > / > > Then everything went wrong like > n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) > 1 0 3S 1( 2.00) -8.43051 -8.43051 0.00000 > 2 1 3P 1( 6.00) -5.30241 -6.23833 0.93592 > 3 2 3D 1(10.00) -0.37027 -0.20201 -0.16826 > 2 0 4S 1( 1.00) -0.33878 -0.36353 0.02475 > 3 1 4P 1( 0.00) -0.05121 -0.05121 0.00000 > > Also with errors and warnings like > Warning: n=1, l=0 expected 0 nodes, found 1 > > > I am not sure what I was doing wrong here. What's the difference between > tests in pp-generation and individual ones? And which one is correct? > Thanks for the help. > > Best regards, > Feng > > ------------------------------------------------------------ > College of Chemistry and Molecule Engineering, > Peking University, > Beijing, > China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
