<div dir="ltr">Dear Quantum espresso users,<div><br></div><div>I am looking to study the properties of sigma 5 grain boundary with 80 atoms.I am using scf calculations for initial convergence. I am using the following script. The problem is that the values dont converge even after 100 iterations .Can anyone please tell me how can I converge the total energy in order to obtain relaxed atomic coordinates.</div><div><div>&control</div><div> calculation='relax',</div><div> restart_mode='restart',</div><div> prefix='Ni',</div><div> tprnfor =.t.,</div><div> pseudo_dir = '/psuedo/',</div><div> outdir='/psuedo/tmp',</div><div>/</div><div> &SYSTEM</div><div> nat =80,</div><div> ntyp = 1,</div><div> degauss = 0.02,</div><div> nspin = 2,</div><div> starting_magnetization = 0.62,</div><div> ecutwfc = 24,</div><div> ibrav = 0,<br></div><div> occupations = 'smearing',</div><div> smearing = 'mv',</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1e-6,</div><div> mixing_beta = 0.3,</div><div> /</div><div>&IONS</div><div> /</div><div>&CELL</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Ni 58.69d0 Ni.pz-nd-rrkjus.UPF</div><div>K_POINTS automatic</div><div> 4 4 4 0 0 0</div><div>ATOMIC_POSITIONS</div><div>Ni 0.000000 0.000000 0.500000</div><div>Ni 0.000000 0.000000 0.250000</div><div>Ni 0.400000 0.200000 0.500000</div><div>Ni 0.400000 0.200000 0.250000</div><div>Ni 0.200000 0.600000 0.500000</div><div>Ni 0.200000 0.600000 0.250000</div><div>Ni 0.800000 0.400000 0.500000</div><div>Ni 0.800000 0.400000 0.250000</div><div>Ni 0.600000 0.800000 0.500000</div><div>Ni 0.600000 0.800000 0.250000</div><div>Ni 0.100000 0.300000 0.500000</div><div>Ni 0.100000 0.300000 0.250000</div><div>Ni 0.700000 0.100000 0.500000</div><div>Ni 0.700000 0.100000 0.250000</div><div>Ni 0.500000 0.500000 0.500000</div><div>Ni 0.500000 0.500000 0.250000</div><div>Ni 0.300000 0.900000 0.500000</div><div>Ni 0.300000 0.900000 0.250000</div><div>Ni 0.900000 0.700000 0.500000</div><div>Ni 0.900000 0.700000 0.250000</div><div>Ni 0.500000 0.000000 0.375000</div><div>Ni 0.500000 0.000000 0.125000</div><div>Ni 0.300000 0.400000 0.375000</div><div>Ni 0.300000 0.400000 0.125000</div><div>Ni 0.100000 0.800000 0.375000</div><div>Ni 0.100000 0.800000 0.125000</div><div>Ni 0.900000 0.200000 0.375000</div><div>Ni 0.900000 0.200000 0.125000</div><div>Ni 0.700000 0.600000 0.375000</div><div>Ni 0.700000 0.600000 0.125000</div><div>Ni 0.200000 0.100000 0.375000</div><div>Ni 0.200000 0.100000 0.125000</div><div>Ni 0.000000 0.500000 0.375000</div><div>Ni 0.000000 0.500000 0.125000</div><div>Ni 0.600000 0.300000 0.375000</div><div>Ni 0.600000 0.300000 0.125000</div><div>Ni 0.400000 0.700000 0.375000</div><div>Ni 0.400000 0.700000 0.125000</div><div>Ni 0.800000 0.900000 0.375000</div><div>Ni 0.800000 0.900000 0.125000</div><div>Ni 0.000000 0.000000 0.750000</div><div>Ni 0.000000 0.000000 1.000000</div><div>Ni 0.600000 0.200000 0.750000</div><div>Ni 0.600000 0.200000 1.000000</div><div>Ni 0.200000 0.400000 0.750000</div><div>Ni 0.200000 0.400000 1.000000</div><div>Ni 0.800000 0.600000 0.750000</div><div>Ni 0.800000 0.600000 1.000000</div><div>Ni 0.400000 0.800000 0.750000</div><div>Ni 0.400000 0.800000 1.000000</div><div>Ni 0.300000 0.100000 0.750000</div><div>Ni 0.300000 0.100000 1.000000</div><div>Ni 0.900000 0.300000 0.750000</div><div>Ni 0.900000 0.300000 1.000000</div><div>Ni 0.500000 0.500000 0.750000</div><div>Ni 0.500000 0.500000 1.000000</div><div>Ni 0.100000 0.700000 0.750000</div><div>Ni 0.100000 0.700000 1.000000</div><div>Ni 0.700000 0.900000 0.750000</div><div>Ni 0.700000 0.900000 1.000000</div><div>Ni 0.800000 0.100000 0.625000</div><div>Ni 0.800000 0.100000 0.875000</div><div>Ni 0.400000 0.300000 0.625000</div><div>Ni 0.400000 0.300000 0.875000</div><div>Ni 0.000000 0.500000 0.625000</div><div>Ni 0.000000 0.500000 0.875000</div><div>Ni 0.600000 0.700000 0.625000</div><div>Ni 0.600000 0.700000 0.875000</div><div>Ni 0.200000 0.900000 0.625000</div><div>Ni 0.200000 0.900000 0.875000</div><div>Ni 0.500000 0.000000 0.625000</div><div>Ni 0.500000 0.000000 0.875000</div><div>Ni 0.100000 0.200000 0.625000</div><div>Ni 0.100000 0.200000 0.875000</div><div>Ni 0.700000 0.400000 0.625000</div><div>Ni 0.700000 0.400000 0.875000</div><div>Ni 0.300000 0.600000 0.625000</div><div>Ni 0.300000 0.600000 0.875000</div><div>Ni 0.900000 0.800000 0.625000</div><div>Ni 0.900000 0.800000 0.875000</div><div>CELL_PARAMETERS</div><div>14.87 0 0</div><div>0 14.87 0</div><div>0 0<span class="" style="white-space:pre"> </span> 26.60</div></div><div><br></div><div><br></div><div><div><br></div>-- <br>Thanks<div>Ravi</div>
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