[Pw_forum] ld1.x produce different test results between iswitch=2/3

[Paolo Giannozzi]

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
> 
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