[Pw_forum] ld1.x problem

[Lazaro Calderin]

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 '
 /

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.



-- 
=============================================================
Lazaro Calderin, Ph.D.                        
Dpt. of Theoretical, Atomic and Optical Physics        
Univ. of Valladolid, 47005 Valladolid. Spain 
Phone: +34 983 423891   Fax: +34 983 423013   
E-mails: calderin at fta.uva.es  or  calderin at physics.queensu.ca