kindly find the C2.struct file in the attachment with regards Narayanan
Quoting Morteza Jamal via Wien <[email protected]>:
Are you sure your original struct file ( C2.struct) is correct??This error (ERROR status in Styp4__0.0 )is related to your original struct file.What happend if you use C2.struct_sgroup file otherwise C2.struct file?? Please send your original struct file for me. With best, Morteza _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
C2
P LATTICE,NONEQUIV.ATOMS: 2 1_P1
MODE OF CALC=RELA unit=bohr
4.648726 4.648726 26.456166 90.000000 90.000000120.000000
ATOM -1: X=0.33333000 Y=0.66667000 Z=0.50000000
MULT= 1 ISPLIT= 8
C 1 NPT= 781 R0=0.00010000 RMT= 1.2900 Z: 6.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.66667000 Y=0.33333000 Z=0.50000000
MULT= 1 ISPLIT= 8
C 2 NPT= 781 R0=0.00010000 RMT= 1.2900 Z: 6.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.00001000
-1 0 0-0.00000000
0 0-1-0.00000000
1
-1 1 0-0.00001000
-1 0 0-0.00000000
0 0 1-0.00000000
2
-1 1 0-0.00001000
0 1 0 0.00000000
0 0-1-0.00000000
3
-1 1 0-0.00001000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00001000
0 0-1 0.00000000
7
0-1 0 0.00000000
1-1 0 0.00001000
0 0 1 0.00000000
8
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1-0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
1-1 0 0.00001000
0 0-1-0.00000000
11
1 0 0 0.00000000
1-1 0 0.00001000
0 0 1-0.00000000
12
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