[Pw_forum] warning: symmetry operation # x not allowed

swapnil chandratre swapnil.chandratre at gmail.com
Mon Sep 19 02:39:19 CEST 2011


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

-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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