Hi,<div><br></div><div>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 ?</div>
<div><br></div><div><div><b>warning:</b> symmetry operation # 2 not allowed. fractional translation:</div><div> 0.0000000 -0.0374763 0.0000000 in crystal coordinates</div><div> warning: symmetry operation # 4 not allowed. fractional translation:</div>
<div> 0.0000000 -0.0374763 -0.0000031 in crystal coordinates</div><div> warning: symmetry operation # 5 not allowed. fractional translation:</div><div> 0.0000000 -0.0374763 -0.0000031 in crystal coordinates</div>
<div> warning: symmetry operation # 7 not allowed. fractional translation:</div><div> 0.0000000 -0.0374763 0.0000000 in crystal coordinates</div><div><br></div><div>INPUT FILE</div><div><div> &control</div>
<div> calculation = 'scf'</div><div> restart_mode = 'from_scratch'</div><div> pseudo_dir = '/home/s/schandratre/Espresso/pseudo'</div><div> outdir = '/home/s/schandratre/Espresso/circular'</div>
<div> </div><div> /</div><div> &system</div><div> </div><div> ibrav = 0</div><div><br></div><div>celldm(1) = 1.8897261</div><div>nat=78</div><div>ntyp=2</div><div>ecutwfc=25.0</div><div>ecutrho =300.0</div><div>
,</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-6,</div><div> mixing_beta=0.05,</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div>C 12.0000 C.pz-vbc.UPF</div><div>H 1.00000 H.pz-vbc.UPF</div>
<div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div> C 5.000000e+00 7.045491e+00 2.841720e+00</div><div> C 5.000000e+00 8.275992e+00 3.552150e+00</div><div> C 5.000000e+00 7.045491e+00 1.420860e+00</div>
<div> C 5.000000e+00 9.506493e+00 2.841720e+00</div><div> C 5.000000e+00 1.073699e+01 3.552150e+00</div><div> C 5.000000e+00 8.275992e+00 7.104300e-01</div><div> C 5.000000e+00 9.506493e+00 1.420860e+00</div>
<div> C 5.000000e+00 1.196749e+01 2.841720e+00</div><div> C 5.000000e+00 1.319800e+01 3.552150e+00</div><div> C 5.000000e+00 1.073699e+01 7.104300e-01</div><div> C 5.000000e+00 1.196749e+01 1.420860e+00</div>
<div> C 5.000000e+00 1.442850e+01 2.841720e+00</div><div> C 5.000000e+00 1.565900e+01 3.552150e+00</div><div> C 5.000000e+00 1.319800e+01 7.104300e-01</div><div> C 5.000000e+00 1.442850e+01 1.420860e+00</div>
<div> C 5.000000e+00 1.688950e+01 2.841720e+00</div><div> C 5.000000e+00 1.812000e+01 3.552150e+00</div><div> C 5.000000e+00 1.565900e+01 7.104300e-01</div><div> C 5.000000e+00 1.688950e+01 1.420860e+00</div>
<div> C 5.000000e+00 1.935050e+01 2.841720e+00</div><div> C 5.000000e+00 1.812000e+01 7.104300e-01</div><div> C 5.000000e+00 1.935050e+01 1.420860e+00</div><div> H 5.000000e+00 6.091997e+00 3.392220e+00</div>
<div> H 5.000000e+00 6.091997e+00 8.703600e-01</div><div> C 5.000000e+00 7.045491e+00 7.104300e+00</div><div> C 5.000000e+00 8.275992e+00 7.814730e+00</div><div> C 5.000000e+00 7.045491e+00 5.683440e+00</div>
<div> C 5.000000e+00 9.506493e+00 7.104300e+00</div><div> C 5.000000e+00 1.073699e+01 7.814730e+00</div><div> C 5.000000e+00 8.275992e+00 4.973010e+00</div><div> C 5.000000e+00 9.506493e+00 5.683440e+00</div>
<div> C 5.000000e+00 1.073699e+01 4.973010e+00</div><div> C 5.000000e+00 1.565900e+01 7.814730e+00</div><div> C 5.000000e+00 1.688950e+01 7.104300e+00</div><div> C 5.000000e+00 1.812000e+01 7.814730e+00</div>
<div> C 5.000000e+00 1.565900e+01 4.973010e+00</div><div> C 5.000000e+00 1.688950e+01 5.683440e+00</div><div> C 5.000000e+00 1.935050e+01 7.104300e+00</div><div> C 5.000000e+00 1.812000e+01 4.973010e+00</div>
<div> C 5.000000e+00 1.935050e+01 5.683440e+00</div><div> H 5.000000e+00 6.091997e+00 7.654800e+00</div><div> H 5.000000e+00 6.091997e+00 5.132940e+00</div><div> C 5.000000e+00 7.045491e+00 1.136688e+01</div>
<div> C 5.000000e+00 8.275992e+00 1.207731e+01</div><div> C 5.000000e+00 7.045491e+00 9.946020e+00</div><div> C 5.000000e+00 9.506493e+00 1.136688e+01</div><div> C 5.000000e+00 1.073699e+01 1.207731e+01</div>
<div> C 5.000000e+00 8.275992e+00 9.235590e+00</div><div> C 5.000000e+00 9.506493e+00 9.946020e+00</div><div> C 5.000000e+00 1.196749e+01 1.136688e+01</div><div> C 5.000000e+00 1.319800e+01 1.207731e+01</div>
<div> C 5.000000e+00 1.073699e+01 9.235590e+00</div><div> C 5.000000e+00 1.196749e+01 9.946020e+00</div><div> C 5.000000e+00 1.442850e+01 1.136688e+01</div><div> C 5.000000e+00 1.565900e+01 1.207731e+01</div>
<div> C 5.000000e+00 1.319800e+01 9.235590e+00</div><div> C 5.000000e+00 1.442850e+01 9.946020e+00</div><div> C 5.000000e+00 1.688950e+01 1.136688e+01</div><div> C 5.000000e+00 1.812000e+01 1.207731e+01</div>
<div> C 5.000000e+00 1.565900e+01 9.235590e+00</div><div> C 5.000000e+00 1.688950e+01 9.946020e+00</div><div> C 5.000000e+00 1.935050e+01 1.136688e+01</div><div> C 5.000000e+00 1.812000e+01 9.235590e+00</div>
<div> C 5.000000e+00 1.935050e+01 9.946020e+00</div><div> H 5.000000e+00 6.091997e+00 1.191738e+01</div><div> H 5.000000e+00 6.091997e+00 9.395520e+00</div><div> H 5.000000e+00 1.319800e+01 4.653150e+00</div>
<div> H 5.000000e+00 2.030399e+01 3.392220e+00</div><div> H 5.000000e+00 2.030399e+01 8.703600e-01</div><div> H 5.000000e+00 1.169049e+01 7.264230e+00</div><div> H 5.000000e+00 1.169049e+01 5.523510e+00</div>
<div> H 5.000000e+00 1.470550e+01 7.264230e+00</div><div> H 5.000000e+00 1.470550e+01 5.523510e+00</div><div> H 5.000000e+00 2.030399e+01 7.654800e+00</div><div> H 5.000000e+00 2.030399e+01 5.132940e+00</div>
<div> H 5.000000e+00 1.319800e+01 8.134590e+00</div><div> H 5.000000e+00 2.030399e+01 1.191738e+01</div><div> H 5.000000e+00 2.030399e+01 9.395520e+00</div><div><br></div><div>CELL_PARAMETERS</div><div>10.000000 0.000000 0.0000000 </div>
<div>0.0000000 25.44250 0.0000000</div><div>0.0000000 0.000000 12.787700</div><div><br></div><div>K_POINTS {automatic} </div><div>1 1 23 0 0 0</div></div><div><br></div>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>
Dept. of Mechanical Engineering,<br>University of Houston,<br>Houston, TX<br>(M)-713-294-9546<br>
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