Dear Swapnil The charge density cutoff of C and H Norm-Conserving pseudo-potentials should be set to a lower value say 4 times greater than plane-wave cutoff. Then you can increase it to examine the convergence issue. I hope it helps.
Best Wishes Masoud ---------------------------------------- Masoud Nahali, Ph. D Student International School for Advanced Studies (SISSA) Sharif University of Technology P Save a Tree . . . Please don't print this e-mail unless you really need to. Swapnil wrote : > > Hi, > > 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? > > &control > calculation = 'scf' > restart_mode = 'from_scratch' > pseudo_dir = '/work/s/sharma/schandratre/pseudo' > outdir = '/work/s/sharma/schandratre/triangular02strain' > > / > &system > > ibrav = 0 > > celldm(1) = 1.8897261 > nat=222 > ntyp=2 > ecutwfc=30.0 > 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 2.841730e+00 2.447465e+01 > C 5.000000e+00 3.552160e+00 2.321954e+01 > C 5.000000e+00 1.420870e+00 2.447465e+01 > C 5.000000e+00 2.841730e+00 2.196443e+01 > C 5.000000e+00 3.552160e+00 2.070932e+01 > C 5.000000e+00 7.104400e-01 2.321954e+01 > C 5.000000e+00 1.420870e+00 2.196443e+01 > C 5.000000e+00 2.841730e+00 1.945421e+01 > C 5.000000e+00 3.552160e+00 1.819910e+01 > C 5.000000e+00 7.104400e-01 2.070932e+01 > C 5.000000e+00 1.420870e+00 1.945421e+01 > C 5.000000e+00 2.841730e+00 1.694399e+01 > C 5.000000e+00 3.552160e+00 1.568888e+01 > C 5.000000e+00 7.104400e-01 1.819910e+01 > C 5.000000e+00 1.420870e+00 1.694399e+01 > C 5.000000e+00 2.841730e+00 1.443377e+01 > C 5.000000e+00 3.552160e+00 1.317866e+01 > C 5.000000e+00 7.104400e-01 1.568888e+01 > C 5.000000e+00 1.420870e+00 1.443377e+01 > C 5.000000e+00 2.841730e+00 1.192354e+01 > C 5.000000e+00 3.552160e+00 1.066843e+01 > C 5.000000e+00 7.104400e-01 1.317866e+01 > C 5.000000e+00 1.420870e+00 1.192354e+01 > C 5.000000e+00 2.841730e+00 9.413323e+00 > C 5.000000e+00 3.552160e+00 8.158212e+00 > C 5.000000e+00 7.104400e-01 1.066843e+01 > C 5.000000e+00 1.420870e+00 9.413323e+00 > C 5.000000e+00 2.841730e+00 6.903101e+00 > C 5.000000e+00 3.552160e+00 5.647990e+00 > C 5.000000e+00 7.104400e-01 8.158212e+00 > C 5.000000e+00 1.420870e+00 6.903101e+00 > C 5.000000e+00 2.841730e+00 4.392879e+00 > C 5.000000e+00 3.552160e+00 3.137768e+00 > C 5.000000e+00 7.104400e-01 5.647990e+00 > C 5.000000e+00 1.420870e+00 4.392879e+00 > C 5.000000e+00 2.841730e+00 1.882658e+00 > C 5.000000e+00 3.552160e+00 6.275467e-01 > C 5.000000e+00 7.104400e-01 3.137768e+00 > C 5.000000e+00 1.420870e+00 1.882658e+00 > C 5.000000e+00 7.104400e-01 6.275467e-01 > C 5.000000e+00 7.104310e+00 2.447465e+01 > C 5.000000e+00 7.814740e+00 2.321954e+01 > C 5.000000e+00 5.683450e+00 2.447465e+01 > C 5.000000e+00 7.104310e+00 2.196443e+01 > C 5.000000e+00 7.814740e+00 2.070932e+01 > C 5.000000e+00 4.973020e+00 2.321954e+01 > C 5.000000e+00 5.683450e+00 2.196443e+01 > C 5.000000e+00 7.104310e+00 1.945421e+01 > C 5.000000e+00 7.814740e+00 1.819910e+01 > C 5.000000e+00 4.973020e+00 2.070932e+01 > C 5.000000e+00 5.683450e+00 1.945421e+01 > C 5.000000e+00 7.104310e+00 1.694399e+01 > C 5.000000e+00 4.973020e+00 1.819910e+01 > C 5.000000e+00 5.683450e+00 1.694399e+01 > C 5.000000e+00 4.973020e+00 1.568888e+01 > C 5.000000e+00 5.683450e+00 1.443377e+01 > C 5.000000e+00 7.104310e+00 1.192354e+01 > C 5.000000e+00 7.814740e+00 1.066843e+01 > C 5.000000e+00 4.973020e+00 1.317866e+01 > C 5.000000e+00 5.683450e+00 1.192354e+01 > C 5.000000e+00 7.104310e+00 9.413323e+00 > C 5.000000e+00 7.814740e+00 8.158212e+00 > C 5.000000e+00 4.973020e+00 1.066843e+01 > C 5.000000e+00 5.683450e+00 9.413323e+00 > C 5.000000e+00 7.104310e+00 6.903101e+00 > C 5.000000e+00 7.814740e+00 5.647990e+00 > C 5.000000e+00 4.973020e+00 8.158212e+00 > C 5.000000e+00 5.683450e+00 6.903101e+00 > C 5.000000e+00 7.104310e+00 4.392879e+00 > C 5.000000e+00 7.814740e+00 3.137768e+00 > C 5.000000e+00 4.973020e+00 5.647990e+00 > C 5.000000e+00 5.683450e+00 4.392879e+00 > C 5.000000e+00 7.104310e+00 1.882658e+00 > C 5.000000e+00 7.814740e+00 6.275467e-01 > C 5.000000e+00 4.973020e+00 3.137768e+00 > C 5.000000e+00 5.683450e+00 1.882658e+00 > C 5.000000e+00 4.973020e+00 6.275467e-01 > C 5.000000e+00 1.136689e+01 2.447465e+01 > C 5.000000e+00 1.207732e+01 2.321954e+01 > C 5.000000e+00 9.946030e+00 2.447465e+01 > C 5.000000e+00 1.136689e+01 2.196443e+01 > C 5.000000e+00 1.207732e+01 2.070932e+01 > C 5.000000e+00 9.235600e+00 2.321954e+01 > C 5.000000e+00 9.946030e+00 2.196443e+01 > C 5.000000e+00 1.136689e+01 1.945421e+01 > C 5.000000e+00 1.207732e+01 1.819910e+01 > C 5.000000e+00 9.235600e+00 2.070932e+01 > C 5.000000e+00 9.946030e+00 1.945421e+01 > C 5.000000e+00 1.136689e+01 1.694399e+01 > C 5.000000e+00 9.235600e+00 1.819910e+01 > C 5.000000e+00 9.946030e+00 1.694399e+01 > C 5.000000e+00 9.235600e+00 8.158212e+00 > C 5.000000e+00 9.946030e+00 6.903101e+00 > C 5.000000e+00 1.136689e+01 4.392879e+00 > C 5.000000e+00 1.207732e+01 3.137768e+00 > C 5.000000e+00 9.235600e+00 5.647990e+00 > C 5.000000e+00 9.946030e+00 4.392879e+00 > C 5.000000e+00 1.136689e+01 1.882658e+00 > C 5.000000e+00 1.207732e+01 6.275467e-01 > C 5.000000e+00 9.235600e+00 3.137768e+00 > C 5.000000e+00 9.946030e+00 1.882658e+00 > C 5.000000e+00 9.235600e+00 6.275467e-01 > C 5.000000e+00 1.562947e+01 2.447465e+01 > C 5.000000e+00 1.633990e+01 2.321954e+01 > C 5.000000e+00 1.420861e+01 2.447465e+01 > C 5.000000e+00 1.562947e+01 2.196443e+01 > C 5.000000e+00 1.633990e+01 2.070932e+01 > C 5.000000e+00 1.349818e+01 2.321954e+01 > C 5.000000e+00 1.420861e+01 2.196443e+01 > C 5.000000e+00 1.562947e+01 1.945421e+01 > C 5.000000e+00 1.633990e+01 1.819910e+01 > C 5.000000e+00 1.349818e+01 2.070932e+01 > C 5.000000e+00 1.420861e+01 1.945421e+01 > C 5.000000e+00 1.562947e+01 1.694399e+01 > C 5.000000e+00 1.349818e+01 1.819910e+01 > C 5.000000e+00 1.420861e+01 1.694399e+01 > C 5.000000e+00 1.633990e+01 8.158212e+00 > C 5.000000e+00 1.562947e+01 6.903101e+00 > C 5.000000e+00 1.633990e+01 5.647990e+00 > C 5.000000e+00 1.562947e+01 4.392879e+00 > C 5.000000e+00 1.633990e+01 3.137768e+00 > C 5.000000e+00 1.420861e+01 4.392879e+00 > C 5.000000e+00 1.562947e+01 1.882658e+00 > C 5.000000e+00 1.633990e+01 6.275467e-01 > C 5.000000e+00 1.349818e+01 3.137768e+00 > C 5.000000e+00 1.420861e+01 1.882658e+00 > C 5.000000e+00 1.349818e+01 6.275467e-01 > C 5.000000e+00 1.989205e+01 2.447465e+01 > C 5.000000e+00 2.060248e+01 2.321954e+01 > C 5.000000e+00 1.847119e+01 2.447465e+01 > C 5.000000e+00 1.989205e+01 2.196443e+01 > C 5.000000e+00 2.060248e+01 2.070932e+01 > C 5.000000e+00 1.776076e+01 2.321954e+01 > C 5.000000e+00 1.847119e+01 2.196443e+01 > C 5.000000e+00 1.989205e+01 1.945421e+01 > C 5.000000e+00 2.060248e+01 1.819910e+01 > C 5.000000e+00 1.776076e+01 2.070932e+01 > C 5.000000e+00 1.847119e+01 1.945421e+01 > C 5.000000e+00 1.989205e+01 1.694399e+01 > C 5.000000e+00 2.060248e+01 1.568888e+01 > C 5.000000e+00 1.776076e+01 1.819910e+01 > C 5.000000e+00 1.847119e+01 1.694399e+01 > C 5.000000e+00 1.989205e+01 1.443377e+01 > C 5.000000e+00 2.060248e+01 1.317866e+01 > C 5.000000e+00 1.989205e+01 1.192354e+01 > C 5.000000e+00 2.060248e+01 1.066843e+01 > C 5.000000e+00 1.847119e+01 1.192354e+01 > C 5.000000e+00 1.989205e+01 9.413323e+00 > C 5.000000e+00 2.060248e+01 8.158212e+00 > C 5.000000e+00 1.776076e+01 1.066843e+01 > C 5.000000e+00 1.847119e+01 9.413323e+00 > C 5.000000e+00 1.989205e+01 6.903101e+00 > C 5.000000e+00 2.060248e+01 5.647990e+00 > C 5.000000e+00 1.776076e+01 8.158212e+00 > C 5.000000e+00 1.847119e+01 6.903101e+00 > C 5.000000e+00 1.989205e+01 4.392879e+00 > C 5.000000e+00 2.060248e+01 3.137768e+00 > C 5.000000e+00 1.776076e+01 5.647990e+00 > C 5.000000e+00 1.847119e+01 4.392879e+00 > C 5.000000e+00 1.989205e+01 1.882658e+00 > C 5.000000e+00 2.060248e+01 6.275467e-01 > C 5.000000e+00 1.776076e+01 3.137768e+00 > C 5.000000e+00 1.847119e+01 1.882658e+00 > C 5.000000e+00 1.776076e+01 6.275467e-01 > C 5.000000e+00 2.415463e+01 2.447465e+01 > C 5.000000e+00 2.486506e+01 2.321954e+01 > C 5.000000e+00 2.273377e+01 2.447465e+01 > C 5.000000e+00 2.415463e+01 2.196443e+01 > C 5.000000e+00 2.486506e+01 2.070932e+01 > C 5.000000e+00 2.202334e+01 2.321954e+01 > C 5.000000e+00 2.273377e+01 2.196443e+01 > C 5.000000e+00 2.415463e+01 1.945421e+01 > C 5.000000e+00 2.486506e+01 1.819910e+01 > C 5.000000e+00 2.202334e+01 2.070932e+01 > C 5.000000e+00 2.273377e+01 1.945421e+01 > C 5.000000e+00 2.415463e+01 1.694399e+01 > C 5.000000e+00 2.486506e+01 1.568888e+01 > C 5.000000e+00 2.202334e+01 1.819910e+01 > C 5.000000e+00 2.273377e+01 1.694399e+01 > C 5.000000e+00 2.415463e+01 1.443377e+01 > C 5.000000e+00 2.486506e+01 1.317866e+01 > C 5.000000e+00 2.202334e+01 1.568888e+01 > C 5.000000e+00 2.273377e+01 1.443377e+01 > C 5.000000e+00 2.415463e+01 1.192354e+01 > C 5.000000e+00 2.486506e+01 1.066843e+01 > C 5.000000e+00 2.202334e+01 1.317866e+01 > C 5.000000e+00 2.273377e+01 1.192354e+01 > C 5.000000e+00 2.415463e+01 9.413323e+00 > C 5.000000e+00 2.486506e+01 8.158212e+00 > C 5.000000e+00 2.202334e+01 1.066843e+01 > C 5.000000e+00 2.273377e+01 9.413323e+00 > C 5.000000e+00 2.415463e+01 6.903101e+00 > C 5.000000e+00 2.486506e+01 5.647990e+00 > C 5.000000e+00 2.202334e+01 8.158212e+00 > C 5.000000e+00 2.273377e+01 6.903101e+00 > C 5.000000e+00 2.415463e+01 4.392879e+00 > C 5.000000e+00 2.486506e+01 3.137768e+00 > C 5.000000e+00 2.202334e+01 5.647990e+00 > C 5.000000e+00 2.273377e+01 4.392879e+00 > C 5.000000e+00 2.415463e+01 1.882658e+00 > C 5.000000e+00 2.486506e+01 6.275467e-01 > C 5.000000e+00 2.202334e+01 3.137768e+00 > C 5.000000e+00 2.273377e+01 1.882658e+00 > C 5.000000e+00 2.202334e+01 6.275467e-01 > H 5.000000e+00 7.654810e+00 1.597142e+01 > H 5.000000e+00 6.784450e+00 1.443377e+01 > H 5.000000e+00 7.654810e+00 1.289611e+01 > H 5.000000e+00 8.915740e+00 1.066843e+01 > H 5.000000e+00 1.191739e+01 1.597142e+01 > H 5.000000e+00 9.395530e+00 1.597142e+01 > H 5.000000e+00 9.786100e+00 9.130776e+00 > H 5.000000e+00 1.104703e+01 6.903101e+00 > H 5.000000e+00 1.191739e+01 5.365443e+00 > H 5.000000e+00 1.617997e+01 1.597142e+01 > H 5.000000e+00 1.365811e+01 1.597142e+01 > H 5.000000e+00 1.578940e+01 9.130776e+00 > H 5.000000e+00 1.452847e+01 6.903101e+00 > H 5.000000e+00 1.365811e+01 5.365443e+00 > H 5.000000e+00 1.792069e+01 1.597142e+01 > H 5.000000e+00 1.879105e+01 1.443377e+01 > H 5.000000e+00 1.792069e+01 1.289611e+01 > H 5.000000e+00 1.665976e+01 1.066843e+01 > > CELL_PARAMETERS > 10.000000 0.000000 0.0000000 > 0.0000000 25.57550 0.0000000 > 0.0000000 0.000000 25.102200 > > K_POINTS {automatic} > 1 6 6 0 0 0 > > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > -------------- next part -------------- An HTML attachment was scrubbed... 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