[Wien] Minor bug in version 9.4 mixer

[Laurence Marks]

No it needs to be Jac*o*bian not Jacbian. Use the attached.

N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) " which
could give a NaN and crash with some compilation options (not the Wien2k
defaults).

On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> Okay,
> The available part of the code is;
>
> !
>         Jacbian=0
> !
>         rel1=0.5D0
>         rel2=1.D0-rel1
>         if(.not.HaveDiags)then
>                 rel2=1.D0
>                 rel1=0.D0
>                 if(verbose)write(21,101)'Diagonal Reset'
> !       else
> !               if(verbose)write(21,101)'Diagonal Used'
>         endif
>
>
> *Maybe we need to make a change as below:*
>
> !
>
> *!       *
> *        Jacbian=0*
>         rel1=0.5D0
>         rel2=1.D0-rel1
>         if(.not.HaveDiags)then
>                 rel2=1.D0
>                 rel1=0.D0
>                 if(verbose)write(21,101)'Diagonal Reset'
> !       else
> !               if(verbose)write(21,101)'Diagonal Used'
>         endif
>
>
>
>
> On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks <L-marks at northwestern.edu
> > wrote:
>
>> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
>> that will lead to chaos.
>>
>> On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>> wrote:
>>
>>> In wien2k_18.1 Line number 24 is " rel1=0.5D0"
>>> You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
>>>
>>>
>>>
>>>
>>> Happy Sunday!!
>>>
>>>
>>> regards
>>> Bhamu
>>>
>>>
>>>
>>> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks <
>>> L-marks at northwestern.edu> wrote:
>>>
>>>> Line 24 of ScaleDiag.F, please change to
>>>>         Jacobian=0
>>>>
>>>> (It was a typo, the version shipped has "Jacbian")
>>>>
>>>> --
>>>> Professor Laurence Marks
>>>> "Research is to see what everybody else has seen, and to think what
>>>> nobody else has thought", Albert Szent-Gyorgi
>>>> www.numis.northwestern.edu ; Corrosion in 4D:
>>>> MURI4D.numis.northwestern.edu
>>>> Partner of the CFW 100% program for gender equity,
>>>> www.cfw.org/100-percent
>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=-jw092glayN_2rJ9kRs7veIeo6my1fqlDSi5MBwT32g&s=s4OhJffT2utdth4fcqLZNKyvXIXlc6hVoksT9p5FK10&e=>
>>>> Co-Editor, Acta Cryst A
>>>>
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>>>>
>>>>
>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percen
>> t
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=Hzfx9CZptgopDsLB30DEUA8ueMEo0lZ50_wF39jk9dk&e=>
>> Co-Editor, Acta Cryst A
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=1rdpSx7Rdw7s-KfvgDVAfyP2cdegvr8tOJ3qDXTInx4&e=>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=isDi-QyLCnizJNee8XWfYcdY9L8a9Y1snI9YRGYlbSo&e=>
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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