[Wien] Warning force

[Gilles Hug]

Le 5 avr. 07 à 12:17, Lyudmila Dobysheva a écrit :

>> :WARN  : X-FORCE for atom   1 is not zero as required by symmetry:
>
> Better send us the struct file, I have never seen this also.
>

Sorry, I turned back FOR to TOT in case.in2 and the problem vanished  
away.
Etot is not affected by the change and I guess the whole calculation  
is ok.
I still don't catch where this problem came from.
the struct-file is attached for you consideration.
Cheers,
Gilles

**********
Ti2AlC
H                            3194_P63/mmc
              RELA
   5.801460  5.801460 26.017800 90.000000 90.000000120.000000
ATOM  -1: X=0.33333334 Y=0.66666669 Z=0.08339103
           MULT= 4          ISPLIT= 4
       -1: X=0.66666666 Y=0.33333235 Z=0.91660897
       -1: X=0.66666669 Y=0.33333235 Z=0.58339103
       -1: X=0.33333331 Y=0.66666765 Z=0.41660897
Ti         NPT=  781  R0=0.00005000 RMT=    2.0600   Z:  22.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.66666700 Y=0.33333300 Z=0.25000000
           MULT= 2          ISPLIT= 4
       -2: X=0.33333300 Y=0.66666500 Z=0.75000000
Al         NPT=  781  R0=0.00010000 RMT=    2.5000   Z:  13.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 2          ISPLIT= 4
       -3: X=0.00000000 Y=0.00000100 Z=0.50000000
C          NPT=  781  R0=0.00010000 RMT=    1.8300   Z:   6.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
   24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0-0.00000100
0 0-1 0.00000000
    1
-1 1 0-0.00000100
-1 0 0 0.00000000
0 0 1 0.00000000
    2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
    3
-1 1 0-0.00000100
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 1 0-0.00000100
0 0-1 0.00000000
    6
0-1 0 0.00000000
1-1 0 0.00000100
0 0 1 0.00000000
    7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
    8
1-1 0 0.00000100
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
1-1 0 0.00000100
1 0 0 0.00000000
0 0-1 0.00000000
   11
1 0 0 0.00000000
1-1 0 0.00000100
0 0 1 0.00000000
   12
0 1 0 0.00000000
-1 1 0-0.00000100
0 0 1 0.50000000
   13
0-1 0 0.00000000
1-1 0 0.00000100
0 0-1 0.50000000
   14
-1 1 0-0.00000100
0 1 0 0.00000000
0 0-1 0.50000000
   15
-1 0 0 0.00000000
-1 1 0-0.00000100
0 0 1 0.50000000
   16
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
   17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
   18
1-1 0 0.00000100
0-1 0 0.00000000
0 0 1 0.50000000
   19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
   20
-1 1 0-0.00000100
-1 0 0 0.00000000
0 0-1 0.50000000
   21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
   22
1-1 0 0.00000100
1 0 0 0.00000000
0 0 1 0.50000000
   23
1 0 0 0.00000000
1-1 0 0.00000100
0 0-1 0.50000000
   24

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