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

[Gavin Abo]

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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