[Wien] SRC_lapwso/init.f

[Peter Blaha]

You are absolutely right.

It is embarrassing that this error came in again in version 13.1

The problem concerns all   runsp -orb -so     calculations, where
case.vorbup has imaginary parts.

Thank's for the report

On 03/05/2014 07:37 AM, Lee, Yongbin [A LAB] wrote:
>   vorb(i,j)=cmplx(rval,dval)  <----
> "dval"  should be "cval"
>
> ------------------------------------------------------------------------
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of YONGBIN LEE
> [bbbusybee at yahoo.com]
> *Sent:* Tuesday, March 04, 2014 11:23 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] SRC_lapwso/init.f
>
> Dear Users,
>      There is an old bug  reappeared in SRC_lawpso/init.f (WIEN2k_13.1)
>
>      SRC_lapwso/init.f   line 240
>             do i=-l,l
>               do j=-l,l
>                 read(10+isi,*) rval,cval      <-----
>                 vorb(i,j)=cmplx(rval,dval)  <------
> 103   format(2f18.11)
>               enddo
>             enddo
>
>
>    Best,
>   Yongbin
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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