Dear Swapnil<div><br></div><div>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.<br>
<div><br></div><div><br clear="all"><div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br></span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
</span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px">Best Wishes</span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
</span></div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><div style="text-align:center"> Masoud</div><div style="text-align:center"><br></div><div style="text-align:center">
<br></div><div style="text-align:center"><br></div></span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255, 255, 255)">----------------------------------------</span><font face="'Comic Sans MS'"><span style="font-size:12px;line-height:14px"><br>
</span></font><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">Masoud Nahali, Ph. D Student</span></div><div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">International School for Advanced Studies (SISSA)</span></div>
<div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">Sharif University of Technology</span></div><div><span class="Apple-style-span" style="font-family: 'Comic Sans MS'; font-size: 12px; line-height: 14px; "><span><span style="font-size:24pt;line-height:115%;font-family:Webdings;color:green">P</span></span><span><span style="font-size:10pt;line-height:115%;color:black"> </span></span><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><span><span style="font-size:10pt;line-height:115%;color:black"></span></span><span><span style="font-size:7.5pt;line-height:115%;color:green">Save a Tree . . . </span></span></span><span><span style="font-size:7.5pt;line-height:115%;color:green">Please don't print this e-mail
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<div></div><br>
<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Swapnil wrote : <br></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Hi,<br>
<br>
I am sending the input file I am using for a graphene sheet with H<br>
passivated antidots, the script is taking very long time to converge. The<br>
simulations converge in 20 steps but it is taking terribly long. Can anyone<br>
comment on what changes can help bringing the time consumed down?<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch'<br>
pseudo_dir = '/work/s/sharma/schandratre/pseudo'<br>
outdir = '/work/s/sharma/schandratre/triangular02strain'<br>
<br>
/<br>
&system<br>
<br>
ibrav = 0<br>
<br>
celldm(1) = 1.8897261<br>
nat=222<br>
ntyp=2<br>
ecutwfc=30.0<br>
ecutrho = 300.0<br>
,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-6,<br>
mixing_beta=0.05,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
C 12.0000 C.pz-vbc.UPF<br>
H 1.00000 H.pz-vbc.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
C 5.000000e+00 2.841730e+00 2.447465e+01<br>
C 5.000000e+00 3.552160e+00 2.321954e+01<br>
C 5.000000e+00 1.420870e+00 2.447465e+01<br>
C 5.000000e+00 2.841730e+00 2.196443e+01<br>
C 5.000000e+00 3.552160e+00 2.070932e+01<br>
C 5.000000e+00 7.104400e-01 2.321954e+01<br>
C 5.000000e+00 1.420870e+00 2.196443e+01<br>
C 5.000000e+00 2.841730e+00 1.945421e+01<br>
C 5.000000e+00 3.552160e+00 1.819910e+01<br>
C 5.000000e+00 7.104400e-01 2.070932e+01<br>
C 5.000000e+00 1.420870e+00 1.945421e+01<br>
C 5.000000e+00 2.841730e+00 1.694399e+01<br>
C 5.000000e+00 3.552160e+00 1.568888e+01<br>
C 5.000000e+00 7.104400e-01 1.819910e+01<br>
C 5.000000e+00 1.420870e+00 1.694399e+01<br>
C 5.000000e+00 2.841730e+00 1.443377e+01<br>
C 5.000000e+00 3.552160e+00 1.317866e+01<br>
C 5.000000e+00 7.104400e-01 1.568888e+01<br>
C 5.000000e+00 1.420870e+00 1.443377e+01<br>
C 5.000000e+00 2.841730e+00 1.192354e+01<br>
C 5.000000e+00 3.552160e+00 1.066843e+01<br>
C 5.000000e+00 7.104400e-01 1.317866e+01<br>
C 5.000000e+00 1.420870e+00 1.192354e+01<br>
C 5.000000e+00 2.841730e+00 9.413323e+00<br>
C 5.000000e+00 3.552160e+00 8.158212e+00<br>
C 5.000000e+00 7.104400e-01 1.066843e+01<br>
C 5.000000e+00 1.420870e+00 9.413323e+00<br>
C 5.000000e+00 2.841730e+00 6.903101e+00<br>
C 5.000000e+00 3.552160e+00 5.647990e+00<br>
C 5.000000e+00 7.104400e-01 8.158212e+00<br>
C 5.000000e+00 1.420870e+00 6.903101e+00<br>
C 5.000000e+00 2.841730e+00 4.392879e+00<br>
C 5.000000e+00 3.552160e+00 3.137768e+00<br>
C 5.000000e+00 7.104400e-01 5.647990e+00<br>
C 5.000000e+00 1.420870e+00 4.392879e+00<br>
C 5.000000e+00 2.841730e+00 1.882658e+00<br>
C 5.000000e+00 3.552160e+00 6.275467e-01<br>
C 5.000000e+00 7.104400e-01 3.137768e+00<br>
C 5.000000e+00 1.420870e+00 1.882658e+00<br>
C 5.000000e+00 7.104400e-01 6.275467e-01<br>
C 5.000000e+00 7.104310e+00 2.447465e+01<br>
C 5.000000e+00 7.814740e+00 2.321954e+01<br>
C 5.000000e+00 5.683450e+00 2.447465e+01<br>
C 5.000000e+00 7.104310e+00 2.196443e+01<br>
C 5.000000e+00 7.814740e+00 2.070932e+01<br>
C 5.000000e+00 4.973020e+00 2.321954e+01<br>
C 5.000000e+00 5.683450e+00 2.196443e+01<br>
C 5.000000e+00 7.104310e+00 1.945421e+01<br>
C 5.000000e+00 7.814740e+00 1.819910e+01<br>
C 5.000000e+00 4.973020e+00 2.070932e+01<br>
C 5.000000e+00 5.683450e+00 1.945421e+01<br>
C 5.000000e+00 7.104310e+00 1.694399e+01<br>
C 5.000000e+00 4.973020e+00 1.819910e+01<br>
C 5.000000e+00 5.683450e+00 1.694399e+01<br>
C 5.000000e+00 4.973020e+00 1.568888e+01<br>
C 5.000000e+00 5.683450e+00 1.443377e+01<br>
C 5.000000e+00 7.104310e+00 1.192354e+01<br>
C 5.000000e+00 7.814740e+00 1.066843e+01<br>
C 5.000000e+00 4.973020e+00 1.317866e+01<br>
C 5.000000e+00 5.683450e+00 1.192354e+01<br>
C 5.000000e+00 7.104310e+00 9.413323e+00<br>
C 5.000000e+00 7.814740e+00 8.158212e+00<br>
C 5.000000e+00 4.973020e+00 1.066843e+01<br>
C 5.000000e+00 5.683450e+00 9.413323e+00<br>
C 5.000000e+00 7.104310e+00 6.903101e+00<br>
C 5.000000e+00 7.814740e+00 5.647990e+00<br>
C 5.000000e+00 4.973020e+00 8.158212e+00<br>
C 5.000000e+00 5.683450e+00 6.903101e+00<br>
C 5.000000e+00 7.104310e+00 4.392879e+00<br>
C 5.000000e+00 7.814740e+00 3.137768e+00<br>
C 5.000000e+00 4.973020e+00 5.647990e+00<br>
C 5.000000e+00 5.683450e+00 4.392879e+00<br>
C 5.000000e+00 7.104310e+00 1.882658e+00<br>
C 5.000000e+00 7.814740e+00 6.275467e-01<br>
C 5.000000e+00 4.973020e+00 3.137768e+00<br>
C 5.000000e+00 5.683450e+00 1.882658e+00<br>
C 5.000000e+00 4.973020e+00 6.275467e-01<br>
C 5.000000e+00 1.136689e+01 2.447465e+01<br>
C 5.000000e+00 1.207732e+01 2.321954e+01<br>
C 5.000000e+00 9.946030e+00 2.447465e+01<br>
C 5.000000e+00 1.136689e+01 2.196443e+01<br>
C 5.000000e+00 1.207732e+01 2.070932e+01<br>
C 5.000000e+00 9.235600e+00 2.321954e+01<br>
C 5.000000e+00 9.946030e+00 2.196443e+01<br>
C 5.000000e+00 1.136689e+01 1.945421e+01<br>
C 5.000000e+00 1.207732e+01 1.819910e+01<br>
C 5.000000e+00 9.235600e+00 2.070932e+01<br>
C 5.000000e+00 9.946030e+00 1.945421e+01<br>
C 5.000000e+00 1.136689e+01 1.694399e+01<br>
C 5.000000e+00 9.235600e+00 1.819910e+01<br>
C 5.000000e+00 9.946030e+00 1.694399e+01<br>
C 5.000000e+00 9.235600e+00 8.158212e+00<br>
C 5.000000e+00 9.946030e+00 6.903101e+00<br>
C 5.000000e+00 1.136689e+01 4.392879e+00<br>
C 5.000000e+00 1.207732e+01 3.137768e+00<br>
C 5.000000e+00 9.235600e+00 5.647990e+00<br>
C 5.000000e+00 9.946030e+00 4.392879e+00<br>
C 5.000000e+00 1.136689e+01 1.882658e+00<br>
C 5.000000e+00 1.207732e+01 6.275467e-01<br>
C 5.000000e+00 9.235600e+00 3.137768e+00<br>
C 5.000000e+00 9.946030e+00 1.882658e+00<br>
C 5.000000e+00 9.235600e+00 6.275467e-01<br>
C 5.000000e+00 1.562947e+01 2.447465e+01<br>
C 5.000000e+00 1.633990e+01 2.321954e+01<br>
C 5.000000e+00 1.420861e+01 2.447465e+01<br>
C 5.000000e+00 1.562947e+01 2.196443e+01<br>
C 5.000000e+00 1.633990e+01 2.070932e+01<br>
C 5.000000e+00 1.349818e+01 2.321954e+01<br>
C 5.000000e+00 1.420861e+01 2.196443e+01<br>
C 5.000000e+00 1.562947e+01 1.945421e+01<br>
C 5.000000e+00 1.633990e+01 1.819910e+01<br>
C 5.000000e+00 1.349818e+01 2.070932e+01<br>
C 5.000000e+00 1.420861e+01 1.945421e+01<br>
C 5.000000e+00 1.562947e+01 1.694399e+01<br>
C 5.000000e+00 1.349818e+01 1.819910e+01<br>
C 5.000000e+00 1.420861e+01 1.694399e+01<br>
C 5.000000e+00 1.633990e+01 8.158212e+00<br>
C 5.000000e+00 1.562947e+01 6.903101e+00<br>
C 5.000000e+00 1.633990e+01 5.647990e+00<br>
C 5.000000e+00 1.562947e+01 4.392879e+00<br>
C 5.000000e+00 1.633990e+01 3.137768e+00<br>
C 5.000000e+00 1.420861e+01 4.392879e+00<br>
C 5.000000e+00 1.562947e+01 1.882658e+00<br>
C 5.000000e+00 1.633990e+01 6.275467e-01<br>
C 5.000000e+00 1.349818e+01 3.137768e+00<br>
C 5.000000e+00 1.420861e+01 1.882658e+00<br>
C 5.000000e+00 1.349818e+01 6.275467e-01<br>
C 5.000000e+00 1.989205e+01 2.447465e+01<br>
C 5.000000e+00 2.060248e+01 2.321954e+01<br>
C 5.000000e+00 1.847119e+01 2.447465e+01<br>
C 5.000000e+00 1.989205e+01 2.196443e+01<br>
C 5.000000e+00 2.060248e+01 2.070932e+01<br>
C 5.000000e+00 1.776076e+01 2.321954e+01<br>
C 5.000000e+00 1.847119e+01 2.196443e+01<br>
C 5.000000e+00 1.989205e+01 1.945421e+01<br>
C 5.000000e+00 2.060248e+01 1.819910e+01<br>
C 5.000000e+00 1.776076e+01 2.070932e+01<br>
C 5.000000e+00 1.847119e+01 1.945421e+01<br>
C 5.000000e+00 1.989205e+01 1.694399e+01<br>
C 5.000000e+00 2.060248e+01 1.568888e+01<br>
C 5.000000e+00 1.776076e+01 1.819910e+01<br>
C 5.000000e+00 1.847119e+01 1.694399e+01<br>
C 5.000000e+00 1.989205e+01 1.443377e+01<br>
C 5.000000e+00 2.060248e+01 1.317866e+01<br>
C 5.000000e+00 1.989205e+01 1.192354e+01<br>
C 5.000000e+00 2.060248e+01 1.066843e+01<br>
C 5.000000e+00 1.847119e+01 1.192354e+01<br>
C 5.000000e+00 1.989205e+01 9.413323e+00<br>
C 5.000000e+00 2.060248e+01 8.158212e+00<br>
C 5.000000e+00 1.776076e+01 1.066843e+01<br>
C 5.000000e+00 1.847119e+01 9.413323e+00<br>
C 5.000000e+00 1.989205e+01 6.903101e+00<br>
C 5.000000e+00 2.060248e+01 5.647990e+00<br>
C 5.000000e+00 1.776076e+01 8.158212e+00<br>
C 5.000000e+00 1.847119e+01 6.903101e+00<br>
C 5.000000e+00 1.989205e+01 4.392879e+00<br>
C 5.000000e+00 2.060248e+01 3.137768e+00<br>
C 5.000000e+00 1.776076e+01 5.647990e+00<br>
C 5.000000e+00 1.847119e+01 4.392879e+00<br>
C 5.000000e+00 1.989205e+01 1.882658e+00<br>
C 5.000000e+00 2.060248e+01 6.275467e-01<br>
C 5.000000e+00 1.776076e+01 3.137768e+00<br>
C 5.000000e+00 1.847119e+01 1.882658e+00<br>
C 5.000000e+00 1.776076e+01 6.275467e-01<br>
C 5.000000e+00 2.415463e+01 2.447465e+01<br>
C 5.000000e+00 2.486506e+01 2.321954e+01<br>
C 5.000000e+00 2.273377e+01 2.447465e+01<br>
C 5.000000e+00 2.415463e+01 2.196443e+01<br>
C 5.000000e+00 2.486506e+01 2.070932e+01<br>
C 5.000000e+00 2.202334e+01 2.321954e+01<br>
C 5.000000e+00 2.273377e+01 2.196443e+01<br>
C 5.000000e+00 2.415463e+01 1.945421e+01<br>
C 5.000000e+00 2.486506e+01 1.819910e+01<br>
C 5.000000e+00 2.202334e+01 2.070932e+01<br>
C 5.000000e+00 2.273377e+01 1.945421e+01<br>
C 5.000000e+00 2.415463e+01 1.694399e+01<br>
C 5.000000e+00 2.486506e+01 1.568888e+01<br>
C 5.000000e+00 2.202334e+01 1.819910e+01<br>
C 5.000000e+00 2.273377e+01 1.694399e+01<br>
C 5.000000e+00 2.415463e+01 1.443377e+01<br>
C 5.000000e+00 2.486506e+01 1.317866e+01<br>
C 5.000000e+00 2.202334e+01 1.568888e+01<br>
C 5.000000e+00 2.273377e+01 1.443377e+01<br>
C 5.000000e+00 2.415463e+01 1.192354e+01<br>
C 5.000000e+00 2.486506e+01 1.066843e+01<br>
C 5.000000e+00 2.202334e+01 1.317866e+01<br>
C 5.000000e+00 2.273377e+01 1.192354e+01<br>
C 5.000000e+00 2.415463e+01 9.413323e+00<br>
C 5.000000e+00 2.486506e+01 8.158212e+00<br>
C 5.000000e+00 2.202334e+01 1.066843e+01<br>
C 5.000000e+00 2.273377e+01 9.413323e+00<br>
C 5.000000e+00 2.415463e+01 6.903101e+00<br>
C 5.000000e+00 2.486506e+01 5.647990e+00<br>
C 5.000000e+00 2.202334e+01 8.158212e+00<br>
C 5.000000e+00 2.273377e+01 6.903101e+00<br>
C 5.000000e+00 2.415463e+01 4.392879e+00<br>
C 5.000000e+00 2.486506e+01 3.137768e+00<br>
C 5.000000e+00 2.202334e+01 5.647990e+00<br>
C 5.000000e+00 2.273377e+01 4.392879e+00<br>
C 5.000000e+00 2.415463e+01 1.882658e+00<br>
C 5.000000e+00 2.486506e+01 6.275467e-01<br>
C 5.000000e+00 2.202334e+01 3.137768e+00<br>
C 5.000000e+00 2.273377e+01 1.882658e+00<br>
C 5.000000e+00 2.202334e+01 6.275467e-01<br>
H 5.000000e+00 7.654810e+00 1.597142e+01<br>
H 5.000000e+00 6.784450e+00 1.443377e+01<br>
H 5.000000e+00 7.654810e+00 1.289611e+01<br>
H 5.000000e+00 8.915740e+00 1.066843e+01<br>
H 5.000000e+00 1.191739e+01 1.597142e+01<br>
H 5.000000e+00 9.395530e+00 1.597142e+01<br>
H 5.000000e+00 9.786100e+00 9.130776e+00<br>
H 5.000000e+00 1.104703e+01 6.903101e+00<br>
H 5.000000e+00 1.191739e+01 5.365443e+00<br>
H 5.000000e+00 1.617997e+01 1.597142e+01<br>
H 5.000000e+00 1.365811e+01 1.597142e+01<br>
H 5.000000e+00 1.578940e+01 9.130776e+00<br>
H 5.000000e+00 1.452847e+01 6.903101e+00<br>
H 5.000000e+00 1.365811e+01 5.365443e+00<br>
H 5.000000e+00 1.792069e+01 1.597142e+01<br>
H 5.000000e+00 1.879105e+01 1.443377e+01<br>
H 5.000000e+00 1.792069e+01 1.289611e+01<br>
H 5.000000e+00 1.665976e+01 1.066843e+01<br>
<br>
CELL_PARAMETERS<br>
10.000000 0.000000 0.0000000<br>
0.0000000 25.57550 0.0000000<br>
0.0000000 0.000000 25.102200<br>
<br>
K_POINTS {automatic}<br>
1 6 6 0 0 0<br>
<br>
<br>
--<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></blockquote></div></div></div>