[Wien] Minor bug in version 9.4 mixer

[Dr. K. C. Bhamu]

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:
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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-percent
> Co-Editor, Acta Cryst A
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
>
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