[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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