[Pw_forum] warning: symmetry operation # x not allowed

Stefano de Gironcoli degironc at sissa.it
Mon Sep 19 09:13:48 CEST 2011


It's a warning.
It says, as explained several times in this forum, that the code cannot 
accept, for technical reasons associated to fft grid dimensions and 
fractional translations being incommensurate, a symmetry operation that 
would be otherwise acceptable.
The number of k-points is increased accordingly so that the calculation 
is still correct, only takes more time.
Hope this helps,
stefano


On 09/19/2011 02:39 AM, swapnil chandratre wrote:
> Hi,
>
> I am trying to perform scf on porous graphene nanoribbon, i receive the
> following warning, I read some posts related to the same, and also the user
> manual, The user manual said, its not actually an error, does it mean, I can
> perform the simulation with the warning existing and use for my purpose or
> do I have to resolve it to make the results meaningful. I read playing
> around with ecutrho may help. I am trying that as well. I am attaching my
> input file as well. Can anyone help ?
>
> *warning:* symmetry operation #  2 not allowed.   fractional translation:
>         0.0000000 -0.0374763  0.0000000  in crystal coordinates
>       warning: symmetry operation #  4 not allowed.   fractional translation:
>         0.0000000 -0.0374763 -0.0000031  in crystal coordinates
>       warning: symmetry operation #  5 not allowed.   fractional translation:
>         0.0000000 -0.0374763 -0.0000031  in crystal coordinates
>       warning: symmetry operation #  7 not allowed.   fractional translation:
>         0.0000000 -0.0374763  0.0000000  in crystal coordinates
>
> INPUT FILE
>   &control
>      calculation  = 'scf'
>      restart_mode = 'from_scratch'
>      pseudo_dir   = '/home/s/schandratre/Espresso/pseudo'
>      outdir       = '/home/s/schandratre/Espresso/circular'
>
>   /
>   &system
>
>      ibrav = 0
>
> celldm(1) = 1.8897261
> nat=78
> ntyp=2
> ecutwfc=25.0
> ecutrho =300.0
> ,
>   /
>   &electrons
>      conv_thr = 1.0d-6,
>      mixing_beta=0.05,
>    /
>
> ATOMIC_SPECIES
> C 12.0000 C.pz-vbc.UPF
> H 1.00000 H.pz-vbc.UPF
>
> ATOMIC_POSITIONS {angstrom}
>    C   5.000000e+00  7.045491e+00  2.841720e+00
>    C   5.000000e+00  8.275992e+00  3.552150e+00
>    C   5.000000e+00  7.045491e+00  1.420860e+00
>    C   5.000000e+00  9.506493e+00  2.841720e+00
>    C   5.000000e+00  1.073699e+01  3.552150e+00
>    C   5.000000e+00  8.275992e+00  7.104300e-01
>    C   5.000000e+00  9.506493e+00  1.420860e+00
>    C   5.000000e+00  1.196749e+01  2.841720e+00
>    C   5.000000e+00  1.319800e+01  3.552150e+00
>    C   5.000000e+00  1.073699e+01  7.104300e-01
>    C   5.000000e+00  1.196749e+01  1.420860e+00
>    C   5.000000e+00  1.442850e+01  2.841720e+00
>    C   5.000000e+00  1.565900e+01  3.552150e+00
>    C   5.000000e+00  1.319800e+01  7.104300e-01
>    C   5.000000e+00  1.442850e+01  1.420860e+00
>    C   5.000000e+00  1.688950e+01  2.841720e+00
>    C   5.000000e+00  1.812000e+01  3.552150e+00
>    C   5.000000e+00  1.565900e+01  7.104300e-01
>    C   5.000000e+00  1.688950e+01  1.420860e+00
>    C   5.000000e+00  1.935050e+01  2.841720e+00
>    C   5.000000e+00  1.812000e+01  7.104300e-01
>    C   5.000000e+00  1.935050e+01  1.420860e+00
>    H   5.000000e+00  6.091997e+00  3.392220e+00
>    H   5.000000e+00  6.091997e+00  8.703600e-01
>    C   5.000000e+00  7.045491e+00  7.104300e+00
>    C   5.000000e+00  8.275992e+00  7.814730e+00
>    C   5.000000e+00  7.045491e+00  5.683440e+00
>    C   5.000000e+00  9.506493e+00  7.104300e+00
>    C   5.000000e+00  1.073699e+01  7.814730e+00
>    C   5.000000e+00  8.275992e+00  4.973010e+00
>    C   5.000000e+00  9.506493e+00  5.683440e+00
>    C   5.000000e+00  1.073699e+01  4.973010e+00
>    C   5.000000e+00  1.565900e+01  7.814730e+00
>    C   5.000000e+00  1.688950e+01  7.104300e+00
>    C   5.000000e+00  1.812000e+01  7.814730e+00
>    C   5.000000e+00  1.565900e+01  4.973010e+00
>    C   5.000000e+00  1.688950e+01  5.683440e+00
>    C   5.000000e+00  1.935050e+01  7.104300e+00
>    C   5.000000e+00  1.812000e+01  4.973010e+00
>    C   5.000000e+00  1.935050e+01  5.683440e+00
>    H   5.000000e+00  6.091997e+00  7.654800e+00
>    H   5.000000e+00  6.091997e+00  5.132940e+00
>    C   5.000000e+00  7.045491e+00  1.136688e+01
>    C   5.000000e+00  8.275992e+00  1.207731e+01
>    C   5.000000e+00  7.045491e+00  9.946020e+00
>    C   5.000000e+00  9.506493e+00  1.136688e+01
>    C   5.000000e+00  1.073699e+01  1.207731e+01
>    C   5.000000e+00  8.275992e+00  9.235590e+00
>    C   5.000000e+00  9.506493e+00  9.946020e+00
>    C   5.000000e+00  1.196749e+01  1.136688e+01
>    C   5.000000e+00  1.319800e+01  1.207731e+01
>    C   5.000000e+00  1.073699e+01  9.235590e+00
>    C   5.000000e+00  1.196749e+01  9.946020e+00
>    C   5.000000e+00  1.442850e+01  1.136688e+01
>    C   5.000000e+00  1.565900e+01  1.207731e+01
>    C   5.000000e+00  1.319800e+01  9.235590e+00
>    C   5.000000e+00  1.442850e+01  9.946020e+00
>    C   5.000000e+00  1.688950e+01  1.136688e+01
>    C   5.000000e+00  1.812000e+01  1.207731e+01
>    C   5.000000e+00  1.565900e+01  9.235590e+00
>    C   5.000000e+00  1.688950e+01  9.946020e+00
>    C   5.000000e+00  1.935050e+01  1.136688e+01
>    C   5.000000e+00  1.812000e+01  9.235590e+00
>    C   5.000000e+00  1.935050e+01  9.946020e+00
>    H   5.000000e+00  6.091997e+00  1.191738e+01
>    H   5.000000e+00  6.091997e+00  9.395520e+00
>    H   5.000000e+00  1.319800e+01  4.653150e+00
>    H   5.000000e+00  2.030399e+01  3.392220e+00
>    H   5.000000e+00  2.030399e+01  8.703600e-01
>    H   5.000000e+00  1.169049e+01  7.264230e+00
>    H   5.000000e+00  1.169049e+01  5.523510e+00
>    H   5.000000e+00  1.470550e+01  7.264230e+00
>    H   5.000000e+00  1.470550e+01  5.523510e+00
>    H   5.000000e+00  2.030399e+01  7.654800e+00
>    H   5.000000e+00  2.030399e+01  5.132940e+00
>    H   5.000000e+00  1.319800e+01  8.134590e+00
>    H   5.000000e+00  2.030399e+01  1.191738e+01
>    H   5.000000e+00  2.030399e+01  9.395520e+00
>
> CELL_PARAMETERS
> 10.000000 0.000000 0.0000000
> 0.0000000 25.44250 0.0000000
> 0.0000000 0.000000 12.787700
>
> K_POINTS {automatic}
> 1 1 23  0 0 0
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110919/dc01bc56/attachment.html>


More information about the users mailing list