[Wien] warning: !!! Struct file is not consistent with space group found

[Uday]

Thanks a lot for such a systematic discussion. It helped me.


> I believe the following will help you.
>
> You ignored several warnings, so probably your calculation is incorrect.
>
> In case you did not mention but have the warnings from nn:
>
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html
>
> Usually, you want to accept use of the new struct file (case.struct_nn)
> to remove these warnings.
>
> Regarding "warning: !!! Struct file is not consistent with space group
> found",
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html
>
> /As long as sgroup does not further split your atomic positions, usually
> //
> //there's no need to accept sgroup changes/ [by using
> case.struct_sgroup]/, because sometimes sgroup also //
> //changes the unit cell, ....//
> //But if you neglect sgroup, make sure you read carefully the
> case.outputs //
> //file (step symmetry) and there are no ERRORS there ! (shift of origin;
> //
> //or symmetry operations and multiplicity are inconsistent, ....)/
>
> Regarding "STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL",
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html
>
> The error was removed by shifting all the atoms by the translation in
> case.outputs.
>
> On 1/12/2013 12:06 AM, Uday wrote:
>> Dear Prof. Blaha and WIEN2K users
>> I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129
>> P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms
>> and I replaced one atom with another impurity atom and started
>> init_lapw.
>> After nn calculation it takes a different spacegroup with a warning
>> "warning: !!! Struct file is not consistent with space group found".
>> Then
>> it stopped by leaving a message "STOP: YOU MUST MOVE THE ORIGIN OF THE
>> UNIT CELL"
>> So, according to your manual again I replace another one or two toms
>> with
>> special levels with numbering (like "Cr1", "Cr2" or "O 4"). After doing
>> that the same warning persist but I could go forward with the SCF
>> calculation and calculated the DOS and others. Is this calculation
>> correct
>> keeping in mind that the initial calculation warned?
>>
>> Later on I noticed that the warning remain persist whatever supercell I
>> make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms
>> in
>> the supercell.
>>
>> Any help would be greatly appreciated.
>>
>> With Regards,
>> Uday
>> Research scholar
>> Dept. of Physics
>> IIT Kanpur
>> India
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