[Wien] problem with supercell

[Yaron and Angelica]

Hello Stefaan,

Friday, July 18, 2003, 9:32:34 PM, you wrote:

>> I followed your instructions and created a cell. But after initialization
>> I got this output:
>> 
>> Commandline: x nn
>> Program input is: "2 " 
>> 
>>   please specify nn-bondlength factor: (usually=2)
>> 
>>     ATOM 1  Fe         ATOM12  Al        
>>  RMT( 1)=1.70000 AND RMT(12)=1.80000
>>  SUMS TO 3.50000  LT.  NN-DIST= 5.49194
>> 
>>     ATOM15  Al         ATOM12  Al        
>>  RMT(15)=1.80000 AND RMT(12)=1.80000
>>  SUMS TO 3.60000  LT.  NN-DIST= 3.88339
>>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>> STOP: NN created a new CASE.STRUCT_NN FILE
>> 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
>> 
>> What is wrong now... please take your time.

SC> Most likely nothing is wrong (make sure you used the correct multiplicity, 
SC> i.e. 7 or 8 both for Fe and Al, but that probably is OK). You deliberately 
SC> gave a wrong file to nn (correct positions but wrong symmetry), and nn does 
SC> the work for you: it creates a case.struct with the correct symmetry, called 
SC> case.struct_nn (as the output tells you). Use that file now as your new 
SC> case.struct (might need another cycle through nn and/or sgroup).

SC> Stefaan

SC> _______________________________________________
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SC> Wien at zeus.theochem.tuwien.ac.at
SC> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

I initialized this supercell with vacancy and started SCF.
I have in this cell with vacancy 8 inequivalent atoms and 4 symmetry operation :


FeAl
CXZ LATTICE,NONEQUIV. ATOMS: 8 12 C2/m
             REAL
 21.967764 26.904906 21.967764 90.000000 90.000000144.735610
ATOM=  1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  2: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe2        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  3: X=0.25000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
       3: X=0.75000000 Y=0.00000000 Z=0.25000000
Fe3        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  4: X=0.75000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
       4: X=0.25000000 Y=0.50000000 Z=0.25000000
Fe4        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  5: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe5        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  6: X=0.00000000 Y=0.75000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
       6: X=0.00000000 Y=0.25000000 Z=0.00000000
Al1        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  7: X=0.25000000 Y=0.75000000 Z=0.25000000
          MULT= 4          ISPLIT= 8
       7: X=0.75000000 Y=0.25000000 Z=0.25000000
       7: X=0.75000000 Y=0.25000000 Z=0.75000000
       7: X=0.25000000 Y=0.75000000 Z=0.75000000
Al2        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM=  8: X=0.25000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
       8: X=0.75000000 Y=0.00000000 Z=0.00000000
Al3        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       3
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       4

Is it reasonable for a supercell?

 Thank you very much and
 best regards,
 Angelica                            mailto:strutza at bgumail.bgu.ac.il