[Wien] FOR is not printed at the end of each iteration in SCF file

[Laurence Marks]

Use :FGL instead of :FOR to compare.


On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

>  Dear Laurence Marks Sir,
>
>                    But then how can we know :FOR ...which is needed to be
> compared with similar type of values (:FOR) for other structures?
>
>
> On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>
>> No problem. MSR1a produces slightly less output that MSR1.
>>
>>  N.B., :FGL has more decimal points than :FOR, and this is needed.
>>
>>
>> On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti <shamikphy at gmail.com>
>> wrote:
>>
>>>
>>> Dear Wien2k users,
>>>
>>>                   I am running force optimization of a spinel compound
>>> using MSR1a scheme. However, after each iteration we are only able to find
>>> FGL component of force & not the force component in local coordinate system
>>> (FOR). I have checked the SCF file & only FGL is written at the end of each
>>> iteration while "FOR" is not written. what could be the problem?
>>>
>>>  Thanks in advance,
>>>
>>>  with regards,
>>> --
>>> Shamik Chakrabarti
>>> Senior Research Fellow
>>> Dept. of Physics & Meteorology
>>> Material Processing & Solid State Ionics Lab
>>> IIT Kharagpur
>>> Kharagpur 721302
>>> INDIA
>>>
>>
>>
>>
>>   --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> Corrosion in 4D: www.numis.northwestern.edu/MURI
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>>
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>>
>
>
>  --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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