Hi,<div><br></div><div>I am sending the input file I am using for a graphene sheet with H passivated antidots, the script is taking very long time to converge. The simulations converge in 20 steps but it is taking terribly long. Can anyone comment on what changes can help bringing the time consumed down?</div>
<div><br></div><div><div> &control</div><div> calculation = 'scf'</div><div> restart_mode = 'from_scratch'</div><div> pseudo_dir = '/work/s/sharma/schandratre/pseudo'</div><div> outdir = '/work/s/sharma/schandratre/triangular02strain'</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=222</div><div>ntyp=2</div><div>ecutwfc=30.0</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 2.841730e+00 2.447465e+01</div><div> C 5.000000e+00 3.552160e+00 2.321954e+01</div><div> C 5.000000e+00 1.420870e+00 2.447465e+01</div>
<div> C 5.000000e+00 2.841730e+00 2.196443e+01</div><div> C 5.000000e+00 3.552160e+00 2.070932e+01</div><div> C 5.000000e+00 7.104400e-01 2.321954e+01</div><div> C 5.000000e+00 1.420870e+00 2.196443e+01</div>
<div> C 5.000000e+00 2.841730e+00 1.945421e+01</div><div> C 5.000000e+00 3.552160e+00 1.819910e+01</div><div> C 5.000000e+00 7.104400e-01 2.070932e+01</div><div> C 5.000000e+00 1.420870e+00 1.945421e+01</div>
<div> C 5.000000e+00 2.841730e+00 1.694399e+01</div><div> C 5.000000e+00 3.552160e+00 1.568888e+01</div><div> C 5.000000e+00 7.104400e-01 1.819910e+01</div><div> C 5.000000e+00 1.420870e+00 1.694399e+01</div>
<div> C 5.000000e+00 2.841730e+00 1.443377e+01</div><div> C 5.000000e+00 3.552160e+00 1.317866e+01</div><div> C 5.000000e+00 7.104400e-01 1.568888e+01</div><div> C 5.000000e+00 1.420870e+00 1.443377e+01</div>
<div> C 5.000000e+00 2.841730e+00 1.192354e+01</div><div> C 5.000000e+00 3.552160e+00 1.066843e+01</div><div> C 5.000000e+00 7.104400e-01 1.317866e+01</div><div> C 5.000000e+00 1.420870e+00 1.192354e+01</div>
<div> C 5.000000e+00 2.841730e+00 9.413323e+00</div><div> C 5.000000e+00 3.552160e+00 8.158212e+00</div><div> C 5.000000e+00 7.104400e-01 1.066843e+01</div><div> C 5.000000e+00 1.420870e+00 9.413323e+00</div>
<div> C 5.000000e+00 2.841730e+00 6.903101e+00</div><div> C 5.000000e+00 3.552160e+00 5.647990e+00</div><div> C 5.000000e+00 7.104400e-01 8.158212e+00</div><div> C 5.000000e+00 1.420870e+00 6.903101e+00</div>
<div> C 5.000000e+00 2.841730e+00 4.392879e+00</div><div> C 5.000000e+00 3.552160e+00 3.137768e+00</div><div> C 5.000000e+00 7.104400e-01 5.647990e+00</div><div> C 5.000000e+00 1.420870e+00 4.392879e+00</div>
<div> C 5.000000e+00 2.841730e+00 1.882658e+00</div><div> C 5.000000e+00 3.552160e+00 6.275467e-01</div><div> C 5.000000e+00 7.104400e-01 3.137768e+00</div><div> C 5.000000e+00 1.420870e+00 1.882658e+00</div>
<div> C 5.000000e+00 7.104400e-01 6.275467e-01</div><div> C 5.000000e+00 7.104310e+00 2.447465e+01</div><div> C 5.000000e+00 7.814740e+00 2.321954e+01</div><div> C 5.000000e+00 5.683450e+00 2.447465e+01</div>
<div> C 5.000000e+00 7.104310e+00 2.196443e+01</div><div> C 5.000000e+00 7.814740e+00 2.070932e+01</div><div> C 5.000000e+00 4.973020e+00 2.321954e+01</div><div> C 5.000000e+00 5.683450e+00 2.196443e+01</div>
<div> C 5.000000e+00 7.104310e+00 1.945421e+01</div><div> C 5.000000e+00 7.814740e+00 1.819910e+01</div><div> C 5.000000e+00 4.973020e+00 2.070932e+01</div><div> C 5.000000e+00 5.683450e+00 1.945421e+01</div>
<div> C 5.000000e+00 7.104310e+00 1.694399e+01</div><div> C 5.000000e+00 4.973020e+00 1.819910e+01</div><div> C 5.000000e+00 5.683450e+00 1.694399e+01</div><div> C 5.000000e+00 4.973020e+00 1.568888e+01</div>
<div> C 5.000000e+00 5.683450e+00 1.443377e+01</div><div> C 5.000000e+00 7.104310e+00 1.192354e+01</div><div> C 5.000000e+00 7.814740e+00 1.066843e+01</div><div> C 5.000000e+00 4.973020e+00 1.317866e+01</div>
<div> C 5.000000e+00 5.683450e+00 1.192354e+01</div><div> C 5.000000e+00 7.104310e+00 9.413323e+00</div><div> C 5.000000e+00 7.814740e+00 8.158212e+00</div><div> C 5.000000e+00 4.973020e+00 1.066843e+01</div>
<div> C 5.000000e+00 5.683450e+00 9.413323e+00</div><div> C 5.000000e+00 7.104310e+00 6.903101e+00</div><div> C 5.000000e+00 7.814740e+00 5.647990e+00</div><div> C 5.000000e+00 4.973020e+00 8.158212e+00</div>
<div> C 5.000000e+00 5.683450e+00 6.903101e+00</div><div> C 5.000000e+00 7.104310e+00 4.392879e+00</div><div> C 5.000000e+00 7.814740e+00 3.137768e+00</div><div> C 5.000000e+00 4.973020e+00 5.647990e+00</div>
<div> C 5.000000e+00 5.683450e+00 4.392879e+00</div><div> C 5.000000e+00 7.104310e+00 1.882658e+00</div><div> C 5.000000e+00 7.814740e+00 6.275467e-01</div><div> C 5.000000e+00 4.973020e+00 3.137768e+00</div>
<div> C 5.000000e+00 5.683450e+00 1.882658e+00</div><div> C 5.000000e+00 4.973020e+00 6.275467e-01</div><div> C 5.000000e+00 1.136689e+01 2.447465e+01</div><div> C 5.000000e+00 1.207732e+01 2.321954e+01</div>
<div> C 5.000000e+00 9.946030e+00 2.447465e+01</div><div> C 5.000000e+00 1.136689e+01 2.196443e+01</div><div> C 5.000000e+00 1.207732e+01 2.070932e+01</div><div> C 5.000000e+00 9.235600e+00 2.321954e+01</div>
<div> C 5.000000e+00 9.946030e+00 2.196443e+01</div><div> C 5.000000e+00 1.136689e+01 1.945421e+01</div><div> C 5.000000e+00 1.207732e+01 1.819910e+01</div><div> C 5.000000e+00 9.235600e+00 2.070932e+01</div>
<div> C 5.000000e+00 9.946030e+00 1.945421e+01</div><div> C 5.000000e+00 1.136689e+01 1.694399e+01</div><div> C 5.000000e+00 9.235600e+00 1.819910e+01</div><div> C 5.000000e+00 9.946030e+00 1.694399e+01</div>
<div> C 5.000000e+00 9.235600e+00 8.158212e+00</div><div> C 5.000000e+00 9.946030e+00 6.903101e+00</div><div> C 5.000000e+00 1.136689e+01 4.392879e+00</div><div> C 5.000000e+00 1.207732e+01 3.137768e+00</div>
<div> C 5.000000e+00 9.235600e+00 5.647990e+00</div><div> C 5.000000e+00 9.946030e+00 4.392879e+00</div><div> C 5.000000e+00 1.136689e+01 1.882658e+00</div><div> C 5.000000e+00 1.207732e+01 6.275467e-01</div>
<div> C 5.000000e+00 9.235600e+00 3.137768e+00</div><div> C 5.000000e+00 9.946030e+00 1.882658e+00</div><div> C 5.000000e+00 9.235600e+00 6.275467e-01</div><div> C 5.000000e+00 1.562947e+01 2.447465e+01</div>
<div> C 5.000000e+00 1.633990e+01 2.321954e+01</div><div> C 5.000000e+00 1.420861e+01 2.447465e+01</div><div> C 5.000000e+00 1.562947e+01 2.196443e+01</div><div> C 5.000000e+00 1.633990e+01 2.070932e+01</div>
<div> C 5.000000e+00 1.349818e+01 2.321954e+01</div><div> C 5.000000e+00 1.420861e+01 2.196443e+01</div><div> C 5.000000e+00 1.562947e+01 1.945421e+01</div><div> C 5.000000e+00 1.633990e+01 1.819910e+01</div>
<div> C 5.000000e+00 1.349818e+01 2.070932e+01</div><div> C 5.000000e+00 1.420861e+01 1.945421e+01</div><div> C 5.000000e+00 1.562947e+01 1.694399e+01</div><div> C 5.000000e+00 1.349818e+01 1.819910e+01</div>
<div> C 5.000000e+00 1.420861e+01 1.694399e+01</div><div> C 5.000000e+00 1.633990e+01 8.158212e+00</div><div> C 5.000000e+00 1.562947e+01 6.903101e+00</div><div> C 5.000000e+00 1.633990e+01 5.647990e+00</div>
<div> C 5.000000e+00 1.562947e+01 4.392879e+00</div><div> C 5.000000e+00 1.633990e+01 3.137768e+00</div><div> C 5.000000e+00 1.420861e+01 4.392879e+00</div><div> C 5.000000e+00 1.562947e+01 1.882658e+00</div>
<div> C 5.000000e+00 1.633990e+01 6.275467e-01</div><div> C 5.000000e+00 1.349818e+01 3.137768e+00</div><div> C 5.000000e+00 1.420861e+01 1.882658e+00</div><div> C 5.000000e+00 1.349818e+01 6.275467e-01</div>
<div> C 5.000000e+00 1.989205e+01 2.447465e+01</div><div> C 5.000000e+00 2.060248e+01 2.321954e+01</div><div> C 5.000000e+00 1.847119e+01 2.447465e+01</div><div> C 5.000000e+00 1.989205e+01 2.196443e+01</div>
<div> C 5.000000e+00 2.060248e+01 2.070932e+01</div><div> C 5.000000e+00 1.776076e+01 2.321954e+01</div><div> C 5.000000e+00 1.847119e+01 2.196443e+01</div><div> C 5.000000e+00 1.989205e+01 1.945421e+01</div>
<div> C 5.000000e+00 2.060248e+01 1.819910e+01</div><div> C 5.000000e+00 1.776076e+01 2.070932e+01</div><div> C 5.000000e+00 1.847119e+01 1.945421e+01</div><div> C 5.000000e+00 1.989205e+01 1.694399e+01</div>
<div> C 5.000000e+00 2.060248e+01 1.568888e+01</div><div> C 5.000000e+00 1.776076e+01 1.819910e+01</div><div> C 5.000000e+00 1.847119e+01 1.694399e+01</div><div> C 5.000000e+00 1.989205e+01 1.443377e+01</div>
<div> C 5.000000e+00 2.060248e+01 1.317866e+01</div><div> C 5.000000e+00 1.989205e+01 1.192354e+01</div><div> C 5.000000e+00 2.060248e+01 1.066843e+01</div><div> C 5.000000e+00 1.847119e+01 1.192354e+01</div>
<div> C 5.000000e+00 1.989205e+01 9.413323e+00</div><div> C 5.000000e+00 2.060248e+01 8.158212e+00</div><div> C 5.000000e+00 1.776076e+01 1.066843e+01</div><div> C 5.000000e+00 1.847119e+01 9.413323e+00</div>
<div> C 5.000000e+00 1.989205e+01 6.903101e+00</div><div> C 5.000000e+00 2.060248e+01 5.647990e+00</div><div> C 5.000000e+00 1.776076e+01 8.158212e+00</div><div> C 5.000000e+00 1.847119e+01 6.903101e+00</div>
<div> C 5.000000e+00 1.989205e+01 4.392879e+00</div><div> C 5.000000e+00 2.060248e+01 3.137768e+00</div><div> C 5.000000e+00 1.776076e+01 5.647990e+00</div><div> C 5.000000e+00 1.847119e+01 4.392879e+00</div>
<div> C 5.000000e+00 1.989205e+01 1.882658e+00</div><div> C 5.000000e+00 2.060248e+01 6.275467e-01</div><div> C 5.000000e+00 1.776076e+01 3.137768e+00</div><div> C 5.000000e+00 1.847119e+01 1.882658e+00</div>
<div> C 5.000000e+00 1.776076e+01 6.275467e-01</div><div> C 5.000000e+00 2.415463e+01 2.447465e+01</div><div> C 5.000000e+00 2.486506e+01 2.321954e+01</div><div> C 5.000000e+00 2.273377e+01 2.447465e+01</div>
<div> C 5.000000e+00 2.415463e+01 2.196443e+01</div><div> C 5.000000e+00 2.486506e+01 2.070932e+01</div><div> C 5.000000e+00 2.202334e+01 2.321954e+01</div><div> C 5.000000e+00 2.273377e+01 2.196443e+01</div>
<div> C 5.000000e+00 2.415463e+01 1.945421e+01</div><div> C 5.000000e+00 2.486506e+01 1.819910e+01</div><div> C 5.000000e+00 2.202334e+01 2.070932e+01</div><div> C 5.000000e+00 2.273377e+01 1.945421e+01</div>
<div> C 5.000000e+00 2.415463e+01 1.694399e+01</div><div> C 5.000000e+00 2.486506e+01 1.568888e+01</div><div> C 5.000000e+00 2.202334e+01 1.819910e+01</div><div> C 5.000000e+00 2.273377e+01 1.694399e+01</div>
<div> C 5.000000e+00 2.415463e+01 1.443377e+01</div><div> C 5.000000e+00 2.486506e+01 1.317866e+01</div><div> C 5.000000e+00 2.202334e+01 1.568888e+01</div><div> C 5.000000e+00 2.273377e+01 1.443377e+01</div>
<div> C 5.000000e+00 2.415463e+01 1.192354e+01</div><div> C 5.000000e+00 2.486506e+01 1.066843e+01</div><div> C 5.000000e+00 2.202334e+01 1.317866e+01</div><div> C 5.000000e+00 2.273377e+01 1.192354e+01</div>
<div> C 5.000000e+00 2.415463e+01 9.413323e+00</div><div> C 5.000000e+00 2.486506e+01 8.158212e+00</div><div> C 5.000000e+00 2.202334e+01 1.066843e+01</div><div> C 5.000000e+00 2.273377e+01 9.413323e+00</div>
<div> C 5.000000e+00 2.415463e+01 6.903101e+00</div><div> C 5.000000e+00 2.486506e+01 5.647990e+00</div><div> C 5.000000e+00 2.202334e+01 8.158212e+00</div><div> C 5.000000e+00 2.273377e+01 6.903101e+00</div>
<div> C 5.000000e+00 2.415463e+01 4.392879e+00</div><div> C 5.000000e+00 2.486506e+01 3.137768e+00</div><div> C 5.000000e+00 2.202334e+01 5.647990e+00</div><div> C 5.000000e+00 2.273377e+01 4.392879e+00</div>
<div> C 5.000000e+00 2.415463e+01 1.882658e+00</div><div> C 5.000000e+00 2.486506e+01 6.275467e-01</div><div> C 5.000000e+00 2.202334e+01 3.137768e+00</div><div> C 5.000000e+00 2.273377e+01 1.882658e+00</div>
<div> C 5.000000e+00 2.202334e+01 6.275467e-01</div><div> H 5.000000e+00 7.654810e+00 1.597142e+01</div><div> H 5.000000e+00 6.784450e+00 1.443377e+01</div><div> H 5.000000e+00 7.654810e+00 1.289611e+01</div>
<div> H 5.000000e+00 8.915740e+00 1.066843e+01</div><div> H 5.000000e+00 1.191739e+01 1.597142e+01</div><div> H 5.000000e+00 9.395530e+00 1.597142e+01</div><div> H 5.000000e+00 9.786100e+00 9.130776e+00</div>
<div> H 5.000000e+00 1.104703e+01 6.903101e+00</div><div> H 5.000000e+00 1.191739e+01 5.365443e+00</div><div> H 5.000000e+00 1.617997e+01 1.597142e+01</div><div> H 5.000000e+00 1.365811e+01 1.597142e+01</div>
<div> H 5.000000e+00 1.578940e+01 9.130776e+00</div><div> H 5.000000e+00 1.452847e+01 6.903101e+00</div><div> H 5.000000e+00 1.365811e+01 5.365443e+00</div><div> H 5.000000e+00 1.792069e+01 1.597142e+01</div>
<div> H 5.000000e+00 1.879105e+01 1.443377e+01</div><div> H 5.000000e+00 1.792069e+01 1.289611e+01</div><div> H 5.000000e+00 1.665976e+01 1.066843e+01</div><div><br></div><div>CELL_PARAMETERS</div><div>10.000000 0.000000 0.0000000 </div>
<div>0.0000000 25.57550 0.0000000</div><div>0.0000000 0.000000 25.102200</div><div><br></div><div>K_POINTS {automatic} </div><div>1 6 6 0 0 0</div><div><br></div><div><br></div><div><br></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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