[Wien] Duplicate atoms found Error

[Chandrika]

Duplicate atoms found ErrorHello Nicholas,
Your structure file is probably wrong. You should not have so many atom positions for a cubic structure. You might find an example for your space group form 'Examples' in Wien directory.
Hope this helps.
Chandrika

  ----- Original Message ----- 
  From: Nicholas Dimakis 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Thursday, October 26, 2006 3:47 AM
  Subject: [Wien] Duplicate atoms found Error





  Hello
  I am trying to test wien2k on a Pt (100) cluster. I used Fm-3m as space group,
  a=b=c=3.92 Angs as lattice parameters. This is the part of output of outputnn program.



   NAMED ATOM: Pt1       Z changed to IATNR+999 to determine equivalency
  Pt1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 78.0
                       1.0000000 0.0000000 0.0000000
                       0.0000000 1.0000000 0.0000000
                       0.0000000 0.0000000 1.0000000
         2    0.00000000   0.50000000   0.50000000
                  1
   NAMED ATOM: Pt2       Z changed to IATNR+999 to determine equivalency
  Pt2        NPT=  781  R0=0.00050000 RMT=    2.5000   Z: 78.0
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
         3    0.50000000   0.00000000   0.50000000
                  1
   NAMED ATOM: Pt2       Z changed to IATNR+999 to determine equivalency
  Pt2        NPT=  781  R0=0.00050000 RMT=    2.5000   Z: 78.0
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
         4    0.50000000   0.50000000   0.00000000
                  1
   NAMED ATOM: Pt4       Z changed to IATNR+999 to determine equivalency
  Pt4        NPT=  781  R0=0.00050000 RMT=    2.5000   Z: 78.0
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
                       0.0000000 0.0000000 0.0000000
   Bravais Matrix:
          0.00000        0.50000        0.50000
          0.50000        0.00000        0.50000
          0.50000        0.50000        0.00000

  ................................
  ................................



  LISTING of INDEX of all EQUIVALENT ATOMS:

   ATOM:   1 and ATOM:   1 are equivalent

   ATOM:   2 and ATOM:   2 are equivalent

   ATOM:   3 and ATOM:   3 are equivalent

   ATOM:   4 and ATOM:   4 are equivalent


   ATOM KIND:   1  OLD and NEW MULTIPLICITY:     1   1

   ATOM KIND:   2  OLD and NEW MULTIPLICITY:     1   1

   ATOM KIND:   3  OLD and NEW MULTIPLICITY:     1   1

   ATOM KIND:   4  OLD and NEW MULTIPLICITY:     1   1



  But when i run x sgroup i get


  Error: duplicated atoms found! Atoms #1 and #2 coincide.
  Error: duplicated atoms found! Atoms #1 and #2 coincide.
  diff: Pt_test.outputsgroup: No such file or directory
  diff: Pt_test.outputsgroup1: No such file or directory
  Error: duplicated atoms found! Atoms #1 and #2 coincide.
  0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
  error: command   /home/user1/Wien2k/sgroup -wi Pt_test.struct -wo Pt_test.struct_sgroup  -set-TOL=0.00001   failed




  Any ideas ?


  Thanks






  Nikolaos Dimakis
  Assistant Professor
  Physics and Geology
  University of Texas-Pan American





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