[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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[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 
??: A Mailing list for WIEN2k users  
Envoy? 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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Wien at zeus.theochem.tuwien.ac.at
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[Wien] warning: !!! Struct file is not consistent with space group found

[Uday]

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

[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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