[Pw_forum] noninteger error in ld1.x

[Dal Corso Andrea]

On Fri, 2007-09-21 at 16:57 +0300, Hande Ustunel wrote:
> 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
> 
>  &input
>      atom='C',
>      rlderiv=4.0,
>      eminld=-4.0,
>      emaxld= 4.0,
>      deld  = 0.02,
>      nld   = 3,
>      config='1s2 2s2 2p2.0 3d0.0',
>      iswitch=2,
>      prefix='c'
>      dft='pbe',
>  /
>  &test
>    file_pseudo='C.pbe.uspp-rrkj.UPF'
>    nconf=3,
>    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.
> 

You are right, thank you. I will correct it. 

Best Regards,

Andrea


> Best wishes,
> Hande Ustunel
> 
-- 
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