[Pw_forum] noninteger error in ld1.x

Hande Ustunel hande at newton.physics.metu.edu.tr
Fri Sep 21 15:57:55 CEST 2007

Dear PWSCF developers,

While accidentally using the cvs version of ld1.x to generate a
pseudopotential using the cvs version, I came across an error that I
thought I'd draw your attention to. For iswitch=2, i.e. while testing an
already generated pseudopotential, it gives the following complaint

    from ld1_readin : error #         1
    found noninteger valence   3.75, if you want this specify zval in inputp

for the input

     emaxld= 4.0,
     deld  = 0.02,
     nld   = 3,
     config='1s2 2s2 2p2.0 3d0.0',
   configts(1)=' 2s2.0 2p1.75 ',
   configts(2)=' 2s2.00 2p2.00 ',
   configts(3)=' 2s2.00 2p2.00 ',

which shouldn't happen for the test case unless I'm mistaken. My untrained
eye tells me that the line which checks for noninteger values for iswitch=3
and which used to be in the scope of the if (iswitch==3) statement is no
longer inside but outside this scope and therefore seems to extend to the
iswitch=2 case. It works fine with version 3.2.

Best wishes,
Hande Ustunel

Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264

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