[Pw_forum] ld1.x problem

[Dal Corso Andrea]

On Fri, 2008-01-25 at 06:44 +0100, Lazaro Calderin wrote:
> Hello everyone,
> 
> I got the following problem with ld1.x (both 3.2 and 3.2.2).
> 
> ld1.x runs without problem with this input file for the generation of a
> psp:
> 
> &input
>         title='Bi',
>         zed=83.0,
>         rel=1,
>         iswitch=3,
>         rlderiv=3.50,
>         eminld=-4.0,
>         emaxld=4.0,
>         deld=0.02,
>         nld=2,
>         config='[Xe] 4f14 5d10 6s2 6p3 ',
>         dft='LDA',
>         xmin=-7.0,
>         dx=0.01250,
>         rmax=155.0
>  /
>  &inputp
>         pseudotype=2,
>         tm=.true.,
>         file_pseudopw='Bi-lda-cc-tm.UPF',
>         nlcc=.true.,
>         rcloc=1.80
>  /
> 2
> 6S  1  0  2.00  0.00  1.8564  1.8564
> 6P  2  1  3.00  0.00  2.4441  2.4441
> 
> However, for the test input file:
> 
>  &input
>    title='Bi',
>    zed=83.0,
>    rel=1,
>    iswitch=2,
>    config='[Xe] 4f14 5d10 6s2 6p3 '
>    dft='LDA',
>  /
>  &test
>    nconf=1
>    file_pseudo='Bi-lda-cc-tm.UPF',
>    configts(1)= '4f14 5d10 6s2 6p3 '
>  /
> 

The test configuration should be 6s2 6p3 without the f and d electrons.
You do not have projectors for these channels.

Andrea



> ld1.x fails giving these error messages
> 
>      from compute phi : info #        -1
>      negative determinant
> 
>          3 ld=  -0.022618 f2ae  1.185735 faenor  0.377893
>      Solution not found in ascheqps for n,l= 1 0
>      Solution not found in ascheqps for n,l= 2 1
>      Solution not found in ascheqps for n,l= 4 3
>      Solution not found in ascheqps for n,l= 3 2
>                         .
>                         .
>                         .
> 
> Why the test of the speudopotential for the ground state performed by
> ld1.x for the first file runs without problems and in testing mode the
> same ground state configuration yields such errors? A bug?
> 
> Thanks, L.
> 
> 
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it