[Pw_forum] Ultrosfot pseudopotential generation : negative rho

[Varadharajan Srinivasan]

Dear all,

I am trying to generate and ultrasoft pseudopotential for Bi (using
the atomic configuration as reference) through ld1.x. For generation I
have the following input
 &input
        iswitch=3,
        title='Bi',
        atom='Bi'
        rel=1,
        config='[Xe] 4f14. 5d10. 6s2. 6p3. 5f0.',
        dft='PBE'

        rlderiv=2.80
        eminld=-11.0
        emaxld=2.0
        deld=0.01d0
        nld=4

 /
 &inputp
        lloc=3
        pseudotype=3, nlcc=.true.
        file_pseudopw='Bi-us.UPF'
        zval=15.0,
        tm=.true.
 /
7
6S   1  0  2.00 0.00 2.00 2.50
6S   1  0  0.00 -1.0 2.00 2.50
6P   2  1   0.0 -1.0 2.20 2.50
6P   2  1   3.0  0.0 2.20 2.50
5D   3  2  10.0 0.00 1.80 2.50
5D   3  2   0.0 -2.0 1.80 2.50
5F   4  3   0.0 -0.1 2.50 2.50

And the generation goes smoothly giving me the following eigenvalue
differences :

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     6S   1( 2.00)       -1.06403       -1.06409        0.00007
     2 1     6P   1( 3.00)       -0.33595       -0.33599        0.00003
     3 2     5D   1(10.00)       -1.99051       -1.99066        0.00016

The orbitals and log dervatives look really good in the energy range
of interest. Now I proceed to do a transferability test on the PP
using the following input :
 &input
        iswitch=2,
        title='Bi',
        atom='Bi'
        rel=1,
        config='[Xe] 4f14. 5d10. 6s2. 6p0. 5f0.',
        dft='PBE'

 /
 &test
        file_pseudo="Bi-us.UPF",
        nconf=4
        configts(1)="6s2. 6p3. 5d10.",
        configts(2)="6s2. 6p2. 5d10.",
        configts(3)="6s2. 6p1. 5d10.",
        configts(4)="6s2. 6p0. 5d10.",
 /

After the all-electron calculation is done I get the following error :

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from chargeps : error #         1
     negative rho
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is this is a known issue? I could not find any direct reference to
this problem in the forum and would really appreciate any help. The TM
generation (single projector) works fine with similar rcut but yields
a rather hard PP.

Best regards,
Vardha.