[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
>
>
>
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