[Wien] a possible bug in hamilt.F (local-local part)

[Peter Blaha]

Hi,

I'm not sure I understand your message correctly.

You are saying in WIEN2k_06 there was this error and the first local 
orbital was not taken into account properly ???

What about WIEN2k_12 ?? Is the error still present or not ??

At least in _12 I do not have a do-loop 278  and lines 901-4 do not have 
a do-loop either .... ????

Regards

On 10/22/2003 03:14 PM, Guo-ping Zhang wrote:
> Dear Peter and Wien users,
>
> I noticed a potential bug  in hamilt.F. The matrix misses one row.
>
> In _06  version, (same with _12 version (Line 901-904)
>
>    DO 278 J = NV + NNLO - (MO1+L) - &
>               (2*L+1)*(JEQO-1) - (jlo-jlop)*(2*l+1)*mult(jneq), NV + NNLO &
>               -(jlo-jlop)*(MO1+L+1)-(jlo-jlop)*(JEQO-1)*(2*l+1)
>
> the low limit jumps incorrectly.
>
> Here is an example of case.output1 of _06 version.
>
>     642   644     4     1  -.1874358827D-03  0.0000000000D+00
> J,I,IHELP,JNEQ  sphere-local Line 891
>     642   644     4     1  -.1874358827D-03  -.5997948246D-02
> J,I,IHELP,JNEQ  sphere-local Line 955
>     644   644     4     1  0.0000000000D+00  0.0000000000D+00
> J,I,IHELP,JNEQ, local-local 1
>     644   644     4     1  0.2341672678D+00  0.0000000000D+00
> J,I,IHELP,JNEQ, local-local 2
>     644   644     4     1  0.2341672678D+00  0.0000000000D+00
> J,I,IHELP,JNEQ, local-local 3
>
> See J index just runs from 642 to 644, without 643. In this case, from 1
> to 642 is planewave, from 643 on is local orbital.
>
> This is the _12 results.
>
> Here is correct.
>
>     641   643     3     1  -.1200259258D-01  0.0000000000D+00
> J_g,I_g,IHELP,JNEQ, sphere-local
>     642   643     3     1  -.1200259258D-01  0.0000000000D+00
> J_g,I_g,IHELP,JNEQ, sphere-local
>     643   643     3     1  0.2560228649D+00  0.0000000000D+00
> J_g,I_g,IHELP,JNEQ, local-local 2
>
> Then, wrong ( 643 is missing ).
>
>     641   644     4     1  -.1867862609D-03  -.5977160350D-02
> J_g,I_g,IHELP,JNEQ, sphere-local
>     642   644     4     1  -.1867862609D-03  -.5977160350D-02
> J_g,I_g,IHELP,JNEQ, sphere-local
>     644   644     4     1  0.2341672678D+00  -.1179069863D-17
> J_g,I_g,IHELP,JNEQ, local-local 2
>
>
> Would you please look into this?
>
> I can send you my debug code and case.struct file, if necessary.
>
> Thanks a lot!
>
> Best regards,
> Guoping
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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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