[Wien] Warning force

[Peter Blaha]

Dear Gilles,
You should check your calculation!

The warning is because some components of the force (:FSU or :FVA) are 
nonzero, although they should be zero. mixer then corrects it and FTOT, 
FGL look ok.

Also your optimized struct files is not ok. Look at your positions! They 
should be exactly 1/3 or 2/3 , but they are not ! These wrong 
(inaccurate) positions lead to the force warnings.

Gilles Hug schrieb:
> 
> 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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