<div dir="ltr"><div><div>Hi,<br></div> Have you relaxed/VC-relaxed the structure earlier doing scf? Also, you can try with reduced conv_thr.<br><br></div>Best,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 23, 2017 at 11:29 AM, Ubaid Mohd <span dir="ltr"><<a href="mailto:onlymubaid@gmail.com" target="_blank">onlymubaid@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="font-size:12.8px">Hi,</span><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">I am trying to scf calculation of silicon(111)_Indium and the total force on the atom is not converging. Initially, the scf cycle itself was not converging.</div><div style="font-size:12.8px">What is wron with my input file.</div><div style="font-size:12.8px">Thanx,</div><div style="font-size:12.8px">Ubaid</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Input File</div><div style="font-size:12.8px"><br></div><div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">&CONTROL</span></div><div><span style="font-size:12.8px"> calculation='scf',</span></div><div><span style="font-size:12.8px"> outdir='Pwscf',</span></div><div><span style="font-size:12.8px"> prefix='Si_In',</span></div><div><span style="font-size:12.8px"> pseudo_dir='.',</span></div><div><span style="font-size:12.8px"> verbosity='low',</span></div><div><span style="font-size:12.8px">/</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">&SYSTEM</span></div><div><span style="font-size:12.8px"> ibrav=0,</span></div><div><span style="font-size:12.8px"> celldm(1)=7.2565749368d0,</span></div><div><span style="font-size:12.8px"> nat=7,</span></div><div><span style="font-size:12.8px"> ntyp=2,</span></div><div><span style="font-size:12.8px"> ecutwfc=90,</span></div><div><span style="font-size:12.8px"> input_dft='PBE',</span></div><div><span style="font-size:12.8px"> occupations='smearing',</span></div><div><span style="font-size:12.8px"> smearing='mv',</span></div><div><span style="font-size:12.8px"> degauss=0.005d0,</span></div><div><span style="font-size:12.8px">/</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">&ELECTRONS</span></div><div><span style="font-size:12.8px"> conv_thr=1d-06,</span></div><div><span style="font-size:12.8px"> mixing_beta=0.7d0,</span></div><div><span style="font-size:12.8px">/</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">ATOMIC_SPECIES</span></div><div><span style="font-size:12.8px"> In 114.818000d0 In.pbe-d-rrkjus.UPF</span></div><div><span style="font-size:12.8px"> Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">ATOMIC_POSITIONS {crystal}</span></div><div><span style="font-size:12.8px"> Si 0.1708493746d0 0.3787081237d0 0.2302895286d0</span></div><div><span style="font-size:12.8px"> Si 0.8375160412d0 0.7120414570d0 0.3136228619d0</span></div><div><span style="font-size:12.8px"> Si 0.8375160412d0 0.7120414570d0 0.5636228619d0</span></div><div><span style="font-size:12.8px"> Si 0.5041827079d0 1.0453747903d0 0.6469561953d0</span></div><div><span style="font-size:12.8px"> Si 0.5041827079d0 1.0453747903d0 0.8969561953d0</span></div><div><span style="font-size:12.8px"> Si 0.1708493746d0 0.3787081237d0 0.9802895286d0</span></div><div><span style="font-size:12.8px"> In 0.2708493746d0 0.4787081237d0 0.3397104714d0</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">K_POINTS {automatic}</span></div><div><span style="font-size:12.8px"> 5 5 5 0 0 0</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">CELL_PARAMETERS {alat}</span></div><div><span style="font-size:12.8px"> 1.000000000000d0 0.000000000000d0 0.000000000000d0</span></div><div><span style="font-size:12.8px"> -0.500000000000d0 0.866025403784d0 0.000000000000d0</span></div><div><span style="font-size:12.8px"> 0.000000000000d0 0.000000000000d0 2.449489742783d0</span></div><div style="font-size:12.8px"><br></div></div><div><br></div></div>
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