[Wien] Duplicate atoms found Error

[Nicholas Dimakis]

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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