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Dear Youssef,<br><br>Sorry for late follow up. I was going through calculation so thought should report success or failure. Calculation is still running. Suspecting it will not converge. I reduce the convergence criteria. Kindly check the modified input file after incorporating few advises from you and others. Is there any way to reduce the computational time too in my case ? Many thanks for your support and help. I am attaching iput file, Total energy, scf etc. Kindly share your expert opinion.<br><br>Masood Yousaf<br><br>/<br> &system<br>    ibrav=  0<br>    nat=  20,  ntyp= 4<br>    nspin =2<br>    starting_magnetization(1) = 3<br>    ecutwfc =60.0<br>    occupations='smearing'<br>    degauss=0.002<br>    smearing='mv',<br>/<br> &electrons<br>    conv_thr=1.0D-9<br>    mixing_mode='plain'<br>    scf_must_converge=.false.<br>    mixing_beta=0.1D0<br>    diagonalization='cg'<br>!   electron_maxstep=400<br> /<br>&ions<br>   ion_dynamics = 'damp'<br>  /<br>! &cell<br>!    cell_dynamics = 'damp-w'<br>!   cell_factor = 10.1D0<br>/<br>CELL_PARAMETERS {angstrom}<br>     4.9363447999999996    0.0000000000000000    0.0000000000000000<br>     2.4681723999999998    4.2750000000000004    0.0000000000000000<br>     0.0000000000000000    0.0000000000000000   24.0000000000000000<br>ATOMIC_SPECIES<br>Ni 58.6934 Ni.pbe-mt_fhi.UPF<br>C  12.0111 C.pbe-mt_fhi.UPF<br>O  15.9994 O.pbe-mt_fhi.UPF<br>H  1.0079  H.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Ni       3.405403921   3.130350917  14.125611319<br>Ni    &nbs
p;  4.629231951   2.413953476  11.993008972<br>Ni       3.405335257   1.693362450   9.952775371<br>Ni       5.875912644   3.121368147  14.007672166<br>Ni       2.180126938   2.413095897  11.992165894<br>Ni       5.873608812   1.692968740   9.939562247<br>Ni       2.174105005   0.985635204  14.000549963<br>Ni       3.403748259   0.271476931  11.980366231<br>Ni       4.638154877   3.830367033   9.957550283<br>Ni       4.637721775   0.985632002  14.002757397<br>Ni       0.936925856   0.263591625  11.992128235<br>Ni       7.109452037   3.829909532   9.959948515<br>C        3.410796313   2.964670060  15.863641211<br>O        3.491259539   2.778273408  16.996923216<br>H        5.658836330   2.633353812  16.273547156<br>H        6.240276767   2.196239539  16.454541239<br>H        5.182202451   0.924687802  16.798637017<br>H        4.870843632   0.455836653  17.307149238<br>H        3.154834438   0.288028437  16.530522777<br>H        2.698159980  -0.182844444  16.905529536<br>K_POINTS {automatic}<br>  5 5 1 0 0 0<br><br>!    total energy              =  &nbsp
; -884.51570952 Ry<br>!    total energy              =    -884.51925115 Ry<br>!    total energy              =    -884.52294577 Ry<br>!    total energy              =    -884.52558122 Ry<br>!    total energy              =    -884.53718613 Ry<br>!    total energy              =    -884.52346777 Ry<br>!    total energy              =    -884.53779873 Ry<br>!    total energy              =    -884.53477074 Ry<br>!    total energy              =    -884.54152710 Ry<br>!    total energy              =    -884.54220774 Ry<br>!    total energy              =    -884.54456334 Ry<br>!    total energy              =    -884.54604077 Ry<br>!    total energy              =    -884.54809193 Ry<br>!    total energy              =    -884.55287347 Ry<br>!    total energy     
         =    -884.55752065 Ry<br>!    total energy              =    -884.55912769 Ry<br>!    total energy              =    -884.56152035 Ry<br>!    total energy              =    -884.56460789 Ry<br>!    total energy              =    -884.56881765 Ry<br>!    total energy              =    -884.57155725 Ry<br>!    total energy              =    -884.57267502 Ry<br><br>...................................................................<br><br>     Total force =     0.089496     Total SCF correction =     0.034628<br>     Total force =     0.197707     Total SCF correction =     0.162788<br>     Total force =     0.078250     Total SCF correction =     0.066883<br>     Total force =     0.101765     Total SCF correction =     0.035117<br>     Total force =     0.155583     Total SCF correction =     0.063486<br>     Total force =     0.300181     Total SCF correction =     0.002450<br>     Total force =&nbsp
;    0.120349     Total SCF correction =     0.012629<br>     Total force =     0.095108     Total SCF correction =     0.025083<br>     Total force =     0.030481     Total SCF correction =     0.012054<br>     Total force =     0.053816     Total SCF correction =     0.010666<br>     Total force =     0.056327     Total SCF correction =     0.015080<br>     Total force =     0.145837     Total SCF correction =     0.016311<br>     Total force =     0.173223     Total SCF correction =     0.007079<br>     Total force =     0.111422     Total SCF correction =     0.002340<br>     Total force =     0.027879     Total SCF correction =     0.001915<br>     Total force =     0.038896     Total SCF correction =     0.018196<br>     Total force =     0.053953     Total SCF correction =     0.009868<br>     Total force =     0.064131     Total SCF correction =     0.007218<br>     Total force =     0.062632     Total SCF correction =     0.010755<br>     Total force =     0.068752&nbs
p;    Total SCF correction =     0.028441<br>     Total force =     0.044486     Total SCF correction =     0.011410<br>.........................................................................................<br> I also get these in different iterations<br><br>     c_bands:  4 eigenvalues not converged<br>     c_bands:  4 eigenvalues not converged<br>     c_bands:  5 eigenvalues not converged<br>     c_bands:  4 eigenvalues not converged<br>     c_bands:  1 eigenvalues not converged<br>     c_bands:  3 eigenvalues not converged<br><br>                                    <p> </p><blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px;"><p style="padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0pt; font-family: Gulim,AppleGothic,sans-serif; font-size: 10pt;">------------ Original Message  ------------<br><b>From :</b> "Youssef"<aharbil@gmail.com><br><b>To :</b> pw_forum@pwscf.org<br><b>Subject :</b> Re: [Pw_forum] Convergence Problem for Ni111-3 layer system<br><b>Date :</b> 2015/07/09 21:12</p><div style="font-family: Gulim,AppleGothic,sans-serif; font-size: 10pt;"><p>Dear Massoud,<br></p><blockquote type="cite"><div><br></div><div>If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 Ry, the calculated forces are simply wrong  (>10x scf Correction).</div><div>!   conv_thr=1.0D-8 is ignored,  QE took the default value of 1.0D-6 which isn't enough in your case.</div><div><br></div><div>Youssef Aharbil,</div><div>Laboratory of Physics and Chemistry of Materials</div><div>Faculty of sciences Ben msik, Casablanca</div><div>Morocco</div><div><br></div><div><br></div></blockquote>
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