[Pw_forum] ld1.x problem -II

[Lazaro Calderin]

Hi again,

I corrected the error in the input file for testing, but still
ld1.x is giving the message below in testing mode only.
It does not appear when generating and testing at the same time.

I am also finishing up programming the kubo formula and do not have time
to dig into the ld1 code now, so any info would be much appreciated.

Thanks, L.
  
---------------------------------------------------------
The ld1.x message is:
 
     from compute phi : info #        -1
     negative determinant

         1 ld=  -0.022618 f2ae  1.185735 faenor  0.377893


The input files are:

For generation and testing
...........................
 &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


For testing only
................
 &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)= '6s2 6p3'
 /


-- 
=============================================================
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