# [Pw_forum] A supplement of the "Problem with pseudopotential generation for Tb"

Fengjie Ma fengjie.ma at gmail.com
Mon Jan 7 08:14:06 CET 2008

```Hi all,

In the unfinshed output-file, I find that the energies of 4F and 5D orbitals
are always
zero no matter which electronic configuration / matching radii /
pseudization energies
I choose.

4 3 2.5 4F 1( 6.00)         0.0000         0.0000         0.0000
4 3 3.5 4F 1( 3.00)         0.0000         0.0000         0.0000
6 0 0.5 6S 1( 2.00)        -0.2621        -0.1310        -3.5659
5 2 1.5 5D 1( 0.50)         0.0000         0.0000         0.0000
5 2 2.5 5D 1( 0.00)         0.0000         0.0000         0.0000

Yours,
Ma

> Hi all,
>
> When I use ld1.x to generate pseudopotential of Tb, I meet some problems
> below.
> Can someone help me? Thank you very much.
>
>
> *********************************************************************************
> classical turning point too close to mesh           4           3
> 3
> classical turning point too close to mesh           4           3
> -4
> classical turning point too close to mesh           5           2
> 2
> classical turning point too close to mesh           5           2
> -3
> ...........
> ...........
>       Wfc   4F  rcut= 1.400  Estimated cut-off energy=      156.83 Ry
>       This function has    0 nodes for 0 < r <    1.385
>      ns=   4 l=   3 sum=    0.003498123 r(ikk)     2.754160645
>      from gener_pseudo  : info #        -1
>      chi too large beyond r_c
>
>
> *********************************************************************************
>
> The input file is:
>
> &input
>    title='Tb',
>    zed=65.0,
>    rel=2,
>    rmax = 100,
>    iswitch =3,
>    rlderiv=3.01,
>    eminld=-6.0,
>    emaxld=4.0,
>    deld=0.02,
>    nld=5,
>    config='[Kr] 4d10 5s2 5p5.5 4f9 6s2 5d0.5',
>    dft='PBE'
> &
> &inputp
>    pseudotype=3,
>    lloc=0,
>    file_pseudopw='Tb.pbe',
>    nlcc =.true.,
>    rho0=0.01,
> !   rcore= 1.1,
> !   rcloc= 2.1
> &
> 8
> 5S  1  0  2.00  0.00  2.20  2.20 0.50
> 5P  2  1  2.00  0.00  2.20  2.20 0.50
> 5P  2  1  3.50  0.00  2.20  2.20 1.50
> 4F  4  3  6.00  0.00  1.40  1.40 2.50
> 4F  4  3  3.00  0.00  1.40  1.40 3.50
> 5D  3  2  0.50  0.00  2.10  2.10 1.50
> 5D  3  2  0.00  0.00  2.10  2.10 2.50
> 6S  1  0  2.00  0.00  2.60  2.60 0.50
>
>
> **************************************************************************************
>
> Yours,
> Ma
>
>
> --
> ========================================
> Institute of Theoretical Physics, CAS
>                Beijing, China
> Phone:    86-10-62582396
> Email:     fengjie.ma at gmail.com
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