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

[shamik chakrabarti]

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
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