<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">1) the atomic positions are likely wrong, I cannot understand what is the system you want to calculate. For example, the Si-In distance is 1.1 A, that looks<div class="">very small. Try to look at your structure, opening the input file with XCrysDen. It is worth, before performing any further calculation, to check whether it is EXACTLY what you want.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">2) in the case you would like to simulate the Si(111) SURFACE in the presence of In, your input does not correspond to a surface calculation. There is not vacuum space</div><div class="">introduced between periodic replicas of the same slab, and there is k-point sampling in the direction orthogonal to the surface. If instead you are studying something like</div><div class="">a Si heterostructure (e.g. a superlattice), please disregard this point</div><div class=""><br class=""></div><div class="">3) you are using ultra soft pseudo potential, the ecutwfc is likely too high (this however does not give convergence issues, but can make your calculation much slower</div><div class="">than needed!). On the other hand, you are not setting the ecutrho variable, that by default is 4*ecutwfc. For ultrasoft pseudo potentials, as you might learn reading</div><div class="">the relevant literature on the subject, a higher charge density cut-off is required, usually from 6 to 12 times ecutwfc</div><div class=""><br class=""></div><div class="">4) to improve convergence, increasing degauss might help, for systems very difficult to converge (but even in this case you should be aware of what degauss is and how to use it)</div><div class="">and also decrease mixing_beta to 0.3, or 0.1 or maybe even less</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div><blockquote type="cite" class=""><div class="">On 23 Feb 2017, at 06:59, Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com" class="">onlymubaid@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><span style="font-size:12.8px" class="">Hi,</span><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">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" class="">What is wron with my input file.</div><div style="font-size:12.8px" class="">Thanx,</div><div style="font-size:12.8px" class="">Ubaid</div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">Input File</div><div style="font-size:12.8px" class=""><br class=""></div><div class=""><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">&CONTROL</span></div><div class=""><span style="font-size:12.8px" class=""> calculation='scf',</span></div><div class=""><span style="font-size:12.8px" class=""> outdir='Pwscf',</span></div><div class=""><span style="font-size:12.8px" class=""> prefix='Si_In',</span></div><div class=""><span style="font-size:12.8px" class=""> pseudo_dir='.',</span></div><div class=""><span style="font-size:12.8px" class=""> verbosity='low',</span></div><div class=""><span style="font-size:12.8px" class="">/</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">&SYSTEM</span></div><div class=""><span style="font-size:12.8px" class=""> ibrav=0,</span></div><div class=""><span style="font-size:12.8px" class=""> celldm(1)=7.2565749368d0,</span></div><div class=""><span style="font-size:12.8px" class=""> nat=7,</span></div><div class=""><span style="font-size:12.8px" class=""> ntyp=2,</span></div><div class=""><span style="font-size:12.8px" class=""> ecutwfc=90,</span></div><div class=""><span style="font-size:12.8px" class=""> input_dft='PBE',</span></div><div class=""><span style="font-size:12.8px" class=""> occupations='smearing',</span></div><div class=""><span style="font-size:12.8px" class=""> smearing='mv',</span></div><div class=""><span style="font-size:12.8px" class=""> degauss=0.005d0,</span></div><div class=""><span style="font-size:12.8px" class="">/</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">&ELECTRONS</span></div><div class=""><span style="font-size:12.8px" class=""> conv_thr=1d-06,</span></div><div class=""><span style="font-size:12.8px" class=""> mixing_beta=0.7d0,</span></div><div class=""><span style="font-size:12.8px" class="">/</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">ATOMIC_SPECIES</span></div><div class=""><span style="font-size:12.8px" class=""> In 114.818000d0 In.pbe-d-rrkjus.UPF</span></div><div class=""><span style="font-size:12.8px" class=""> Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">ATOMIC_POSITIONS {crystal}</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.1708493746d0 0.3787081237d0 0.2302895286d0</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.8375160412d0 0.7120414570d0 0.3136228619d0</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.8375160412d0 0.7120414570d0 0.5636228619d0</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.5041827079d0 1.0453747903d0 0.6469561953d0</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.5041827079d0 1.0453747903d0 0.8969561953d0</span></div><div class=""><span style="font-size:12.8px" class=""> Si 0.1708493746d0 0.3787081237d0 0.9802895286d0</span></div><div class=""><span style="font-size:12.8px" class=""> In 0.2708493746d0 0.4787081237d0 0.3397104714d0</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">K_POINTS {automatic}</span></div><div class=""><span style="font-size:12.8px" class=""> 5 5 5 0 0 0</span></div><div class=""><span style="font-size:12.8px" class=""><br class=""></span></div><div class=""><span style="font-size:12.8px" class="">CELL_PARAMETERS {alat}</span></div><div class=""><span style="font-size:12.8px" class=""> 1.000000000000d0 0.000000000000d0 0.000000000000d0</span></div><div class=""><span style="font-size:12.8px" class=""> -0.500000000000d0 0.866025403784d0 0.000000000000d0</span></div><div class=""><span style="font-size:12.8px" class=""> 0.000000000000d0 0.000000000000d0 2.449489742783d0</span></div><div style="font-size:12.8px" class=""><br class=""></div></div><div class=""><br class=""></div></div>
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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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