[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

You are NOT using the modified file but the old version of symmetry !

The case.outputs file must contain more than just 2 lines with atom coordinates:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  3.8180157  6.1497113  3.8180215

it should be:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  7.6360314  6.1430476  0.000
 3  0.000  6.1563750  0.000
 4  0.000  0.000  7.6360430
 5  3.8180157  6.1497113  3.8180215
 6 11.4540471  6.1363839  3.8180215
 7  3.8180157  6.1497113  3.8180215
 8  3.8180157  6.1497113 11.4540645
Al1   :   8 Atoms, Index1 to8


Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
> Dear Blaha
> First of all, Thank you for your quick reply.
> I have done all the steps you mentioned in the previous e-mail. Unfortunately 
> i am getting same error.
> Best wishes
> Rostam
>
> On Mon, May 23, 2011 at 4:32 PM, Peter Blaha  > wrote:
>
> I have copied this file and complied it. But still i am getting this 
> error.
>
>
> Did you copy the new executable ???
>
> File copied.
> cd $WIENROOT/SRC_symmetry
> make
> cp symmetry ..
>
>
> I checked with diffident version 09.2, 10.1, and 11.1 all of them were
> doing same thing.
> Please tell me if i have to do something more
> Thank you very much
> Rostam
>
> 2011/5/19 Peter Blaha mailto:pblaha 
> at theochem.tuwien.ac.at>
>  theochem.tuwien.ac.at>>>
>
>
> Hi,
> I could verify your problem.
>
> Symmetry was not adapted for such a simple monoclinic CXZ case 
> (with
> only one atom at the origin).
>
> Replace rstruc.f in SRC_symmetry by the attached file and 
> recompile.
>
> Thanks for reporting
>
> Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>
> Dear all WIEN2k user
> I have a problem during the initialization of very simple
> structure. this is my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>   RELA
>7.636043  6.156375  7.636043 90.00 90.0 138.091152
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 8
> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>
>  >   0
> --
>
>   P.Blaha
> 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>
>  theochem.tuwien.ac.at>>WWW:
>
> http://info.tuwien.ac.at/theochem/
> 
> --
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>  >
>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-5

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

Send me your case.outputst file to my private email.

Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
> Dear Blaha
> First of all, Thank you for your quick reply.
> I have done all the steps you mentioned in the previous e-mail.
> Unfortunately i am getting same error.
> Best wishes
> Rostam
>
> On Mon, May 23, 2011 at 4:32 PM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> I have copied this file and complied it. But still i am getting
> this error.
>
>
> Did you copy the new executable ???
>
> File copied.
> cd $WIENROOT/SRC_symmetry
> make
> cp symmetry ..
>
>
> I checked with diffident version 09.2, 10.1, and 11.1 all of
> them were
> doing same thing.
> Please tell me if i have to do something more
> Thank you very much
> Rostam
>
> 2011/5/19 Peter Blaha  
>  >>
>
>
> Hi,
> I could verify your problem.
>
> Symmetry was not adapted for such a simple monoclinic CXZ
> case (with
> only one atom at the origin).
>
> Replace rstruc.f in SRC_symmetry by the attached file and
> recompile.
>
> Thanks for reporting
>
> Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>
> Dear all WIEN2k user
> I have a problem during the initialization of very simple
> structure. this is my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>   RELA
>7.636043  6.156375  7.636043 90.00 90.0
> 138.091152
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 8
> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>
>  >   0
> --
>
>   P.Blaha
>
>   
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at
> 
>  >WWW:
>
> http://info.tuwien.ac.at/theochem/
>
>   
> --
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> 
>  >
>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> 
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

Dear Blaha
First of all, Thank you for your quick reply.
I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
Best wishes
Rostam

On Mon, May 23, 2011 at 4:32 PM, Peter Blaha
wrote:

> I have copied this file and complied it. But still i am getting this error.
>>
>
> Did you copy the new executable ???
>
> File copied.
> cd $WIENROOT/SRC_symmetry
> make
> cp symmetry ..
>
>
>  I checked with diffident version 09.2, 10.1, and 11.1 all of them were
>> doing same thing.
>> Please tell me if i have to do something more
>> Thank you very much
>> Rostam
>>
>> 2011/5/19 Peter Blaha > >
>>
>>
>>Hi,
>>I could verify your problem.
>>
>>Symmetry was not adapted for such a simple monoclinic CXZ case (with
>>only one atom at the origin).
>>
>>Replace rstruc.f in SRC_symmetry by the attached file and recompile.
>>
>>Thanks for reporting
>>
>>Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>>
>>Dear all WIEN2k user
>>I have a problem during the initialization of very simple
>>structure. this is my structure:
>>
>>Al
>>CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>>  RELA
>>   7.636043  6.156375  7.636043 90.00 90.0 138.091152
>>ATOM   1: X=0. Y=0. Z=0.
>>   MULT= 1  ISPLIT= 8
>>Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
>>LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>
>> >   0
>>--
>>
>>  P.Blaha
>>
>>  --
>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>>Email: blaha at theochem.tuwien.ac.at
>>WWW:
>>
>>http://info.tuwien.ac.at/theochem/
>>
>>  --
>>
>>___
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at>
>>
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

> I have copied this file and complied it. But still i am getting this error.

Did you copy the new executable ???

File copied.
cd $WIENROOT/SRC_symmetry
make
cp symmetry ..


> I checked with diffident version 09.2, 10.1, and 11.1 all of them were
> doing same thing.
> Please tell me if i have to do something more
> Thank you very much
> Rostam
>
> 2011/5/19 Peter Blaha  >
>
> Hi,
> I could verify your problem.
>
> Symmetry was not adapted for such a simple monoclinic CXZ case (with
> only one atom at the origin).
>
> Replace rstruc.f in SRC_symmetry by the attached file and recompile.
>
> Thanks for reporting
>
> Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>
> Dear all WIEN2k user
> I have a problem during the initialization of very simple
> structure. this is my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>   RELA
>7.636043  6.156375  7.636043 90.00 90.0 138.091152
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 8
> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>
>  >   0
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at
> WWW:
> http://info.tuwien.ac.at/theochem/
> --
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

Dear Blaha
I have copied this file and complied it. But still i am getting this error.
I checked with diffident version 09.2, 10.1, and 11.1 all of them were
doing same thing.
Please tell me if i have to do something more
Thank you very much
Rostam

2011/5/19 Peter Blaha 

> Hi,
> I could verify your problem.
>
> Symmetry was not adapted for such a simple monoclinic CXZ case (with only
> one atom at the origin).
>
> Replace rstruc.f in SRC_symmetry by the attached file and recompile.
>
> Thanks for reporting
>
> Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
>
>  Dear all WIEN2k user
>> I have a problem during the initialization of very simple structure. this
>> is my structure:
>>
>> Al
>> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>>  RELA
>>   7.636043  6.156375  7.636043 90.00 90.0 138.091152
>> ATOM   1: X=0. Y=0. Z=0.
>>   MULT= 1  ISPLIT= 8
>> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>
> >   0
> --
>
>  P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Ghosh SUDDHASATTWA]

Have you converted your structure to B2/m symmetry? 

 

  _  

From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rostam
Golesorkhtabar
Sent: Thursday, May 19, 2011 2:07 PM
To: Wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

 

Dear all WIEN2k user

I have a problem during the initialization of very simple structure. this is
my structure:

 

Al


CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m

 RELA

  7.636043  6.156375  7.636043 90.00 90.0 138.091152

ATOM   1: X=0. Y=0. Z=0.

  MULT= 1  ISPLIT= 8

Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0

LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

   4  NUMBER OF SYMMETRY OPERATIONS

 1 0 0 0.

 0 1 0 0.

 0 0 1 0.

   1

-1 0 0 0.

 0-1 0 0.

 0 0 1 0.

   2

-1 0 0 0.

 0-1 0 0.

 0 0-1 0.

   3

 1 0 0 0.

 0 1 0 0.

 0 0-1 0.

   4

 

If you execute  x symmetry you will see this message at the END of case.
outputs file:

COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!

And suggested struct file of symmetry program is corrupted as well.

Please let me know how can solve this problem

 

Thank you very much in advance

Rostam

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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

Hi,
I could verify your problem.

Symmetry was not adapted for such a simple monoclinic CXZ case (with only one 
atom at the origin).

Replace rstruc.f in SRC_symmetry by the attached file and recompile.

Thanks for reporting

Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
> Dear all WIEN2k user
> I have a problem during the initialization of very simple structure. this is 
> my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>   RELA
>7.636043  6.156375  7.636043 90.00 90.0 138.091152
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 8
> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
 >   0
-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

Sorry, I can not understand what do you mean B2/m symmetry?

2011/5/19 Ghosh SUDDHASATTWA 

>  Have you converted your structure to B2/m symmetry?
>
>
>  --
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Rostam
> Golesorkhtabar
> *Sent:* Thursday, May 19, 2011 2:07 PM
> *To:* Wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX
>
>
>
> Dear all WIEN2k user
>
> I have a problem during the initialization of very simple structure. this
> is my structure:
>
>
>
> Al
>
>
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>
>  RELA
>
>   7.636043  6.156375  7.636043 90.00 90.0 138.091152
>
> ATOM   1: X=0. Y=0. Z=0.
>
>   MULT= 1  ISPLIT= 8
>
> Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
>
> LOCAL ROT MATRIX:1.000 0.000 0.000
>
>  0.000 1.000 0.000
>
>  0.000 0.000 1.000
>
>4  NUMBER OF SYMMETRY OPERATIONS
>
>  1 0 0 0.
>
>  0 1 0 0.
>
>  0 0 1 0.
>
>1
>
> -1 0 0 0.
>
>  0-1 0 0.
>
>  0 0 1 0.
>
>2
>
> -1 0 0 0.
>
>  0-1 0 0.
>
>  0 0-1 0.
>
>3
>
>  1 0 0 0.
>
>  0 1 0 0.
>
>  0 0-1 0.
>
>4
>
>
>
> If you execute  x symmetry you will see this message at the END of
> case. outputs file:
>
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>
> And suggested struct file of symmetry program is corrupted as well.
>
> Please let me know how can solve this problem
>
>
>
> Thank you very much in advance
>
> Rostam
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

Dear all WIEN2k user
I have a problem during the initialization of very simple structure. this is
my structure:

Al

CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
 RELA
  7.636043  6.156375  7.636043 90.00 90.0 138.091152
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Al1NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   4  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   4

If you execute  x symmetry you will see this message at the END of
case. outputs file:
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
And suggested struct file of symmetry program is corrupted as well.
Please let me know how can solve this problem

Thank you very much in advance
Rostam
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