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

[Mohamed ouaissa]

Hi Gavin,

Can you try this link convert and edit structure and tell me your opinion please and if it can help us: http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php

just check it offers to add atoms and change the symmetry.
I would like to know your opinion.
Thanks in advance for your help.

Mohamed




________________________________
 De : Gavin Abo <gsabo at crimson.ua.edu>
À : A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Envoyé le : Samedi 12 janvier 2013 15h30
Objet : Re: [Wien] warning: !!! Struct file is not consistent with space group found
 

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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