[Wien] Minor bug in version 9.4 mixer
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sun Aug 19 08:43:59 CEST 2018
Thanks, Prof. Marks,
I apologize for my mistake but it was at line number 22 so as a non-coding
background Wien2k user I could not get it.
Thanks for the updated file.
Regards
Bhamu
On Sun, Aug 19, 2018 at 12:03 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:
> 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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>>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
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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
>>> <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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>
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