<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div class="" role="presentation" id="yui_3_16_0_1_1454221129153_2281" aria-labelledby="yui_3_16_0_1_1454221129153_2281 " tabindex="0" style="margin: 4px 26px 0px 27px; word-wrap: break-word; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;"><div class="" tabindex="0" id="yui_3_16_0_1_1454221129153_2314" style="display: table; width: 783px; box-sizing: border-box; background-color: inherit; padding-top: 12px; padding-left: 0px;"><div class="" id="yui_3_16_0_1_1454221129153_2317" style="display: table-cell; width: auto; word-wrap: break-word; word-break: break-word;"><div id="yiv3213960325" class=""><div id="yui_3_16_0_1_1454221129153_2316" class=""><div id="yui_3_16_0_1_1454221129153_2315" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yiv3213960325yui_3_16_0_1_1454088697645_3541" class=""><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2957" size="2">Hello QE users,</font></div><div class="" dir="ltr" id="yiv3213960325yui_3_16_0_1_1454005206151_2371"><div id="yiv3213960325yui_3_16_0_1_1454088697645_3603" dir="ltr" class=""><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2956" size="2">I am trying to apply saw-like electric field on a structure (input is given below), but it reached 500 step without converging, I do not know if something wrong with the input file, please take a look on the input:  <br id="yui_3_16_0_1_1454221129153_3010" class=""></font></div></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3041" dir="ltr"><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2956" size="2">---------------------------------------------------------------------</font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3041" dir="ltr"><font class="" size="2" id="yui_3_16_0_1_1454221129153_3533"><b id="yui_3_16_0_1_1454221129153_3523">part of the output:</b></font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3041" dir="ltr"><font class="" size="2" id="yui_3_16_0_1_1454221129153_3236">     total energy              =   -3007.64456350 Ry<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3045">     Harris-Foulkes estimate   =   -3007.64456538 Ry<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3047">     estimated scf accuracy    <       0.00002171 Ry<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3049"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3051">     total magnetization       =     0.39 Bohr mag/cell<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3053">     absolute magnetization    =     3.46 Bohr mag/cell<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3055"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3057">     End of self-consistent calculation<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3059"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3061">     convergence NOT achieved after 500 iterations: stopping<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3063">---------------------------------------------------------------------<br class="" id="yiv3213960325yui_3_16_0_1_1454088697645_3440"></font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3041" dir="ltr"><font class="" size="2" id="yui_3_16_0_1_1454221129153_3501"><b id="yui_3_16_0_1_1454221129153_3518">Input:</b></font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2394" dir="ltr"><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2931" size="2"> &control<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2429">    calculation  = 'relax'<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2431">    restart_mode = 'from_scratch'<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2433">    pseudo_dir   = './'<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2435">    outdir       = './'<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2437">    nstep = 100 ,<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2441">    tefield = .true.<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2445">    dipfield = .true.<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2447"> /<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2451"> &system<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2453">    ibrav=0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2455">    celldm(1)=7.540006694<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2457">    nat=40<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2459">    ntyp=7<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2461">    ecutwfc = 30 ,<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2463">    ecutrho=300<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2465">    occupations='smearing'<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2467">    degauss=0.02<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2469">    nspin=2<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2471">    starting_magnetization(2) = 1 <br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2473">    lda_plus_u = .true.<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2475">    Hubbard_U(2)= 2<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2477">    Hubbard_J0(2)=0.7<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2479">    edir = 3<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2481">    eamp = 0.00<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2483">    emaxpos = 0.7<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2485">    eopreg = 0.1<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2487"> /<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2489"> &electrons<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2491">    mixing_beta=0.3,<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2495">    electron_maxstep=500<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2497">/<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2503">&IONS<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2505">/<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2507"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2509">ATOMIC_SPECIES<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2511">-------------------------------<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2525">ATOMIC_POSITIONS (alat)<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2527">La       0.001181668   0.001181668   6.050060401<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2529">Mn       0.469738707   0.469738707   6.565742621<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2531">O        0.469473688   0.469473688   6.085964317<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2533">O        0.468843692   0.000348383   6.538606525<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2535">O        0.000348383   0.468843692   6.538606525<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2537">Sr       0.001039864   0.001039864   7.064792061<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2539">Mn       0.469676094   0.469676094   7.557901982<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2541">O        0.469624727   0.469624727   7.056571078<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2543">O        0.468925802   0.000293611   7.575881614<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2545">O        0.000293611   0.468925802   7.575881614<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2547">La       0.000993325   0.000993325   8.089910079<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2549">Mn       0.469504247   0.469504247   8.593701257<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2551">O        0.469318550   0.469318550   8.039436909<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2553">O        0.469234084   0.000344639   8.527412698<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2555">O        0.000344639   0.469234084   8.527412698<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2557">Pb      -0.014392827  -0.014392827   0.254329743    1   1   0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2559">Ti       0.449335594   0.449335594   0.744524878    1   1   0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2561">O        0.445630194   0.445630194   0.292667664    1   1   0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2563">O        0.446866894  -0.020789811   0.782939868    1   1   0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2565">O       -0.020789811   0.446866894   0.782939868    1   1   0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2567">Pb      -0.016727738  -0.016727738   1.262175978<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2569">Ti       0.450604754   0.450604754   1.820354388<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2571">O        0.447848259   0.447848259   1.358571068<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2573">O        0.447194479  -0.020103191   1.926302938<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2575">O       -0.020103191   0.447194479   1.926302938<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2577">Pb      -0.006882381  -0.006882381   2.371864847<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2579">O        0.446926722   0.446926722   2.551971810<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2581">O        0.468151164  -0.002813857   3.241466866<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2583">O       -0.002813857   0.468151164   3.241466866<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2585">Pb      -0.004895228  -0.004895228   3.694395477<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2587">Ti       0.469851616   0.469851616   4.313940138<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2589">O        0.470070311   0.470070311   3.861981065<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2591">O        0.469479771   0.000630908   4.426237872<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2593">O        0.000630908   0.469479771   4.426237872<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2595">Pb       0.002684401   0.002684401   4.871067455<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2597">Ti       0.470100084   0.470100084   5.489734431<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2599">O        0.469191796   0.469191796   5.033815628<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2601">O        0.469294913   0.000554244   5.600299218<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2603">O        0.000554244   0.469294913   5.600299218<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2605">Zr       0.464031631   0.464031631   3.060505444<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2607">K_POINTS {automatic}<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2615">  6 6 1 0 0 0<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2617"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2619">CELL_PARAMETERS alat<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2621">   0.937980317  -0.000009219   -0.000131497<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2623">  -0.000009219   0.937980317   -0.000131497<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2625">  -0.001221078  -0.001221078   15.641997242<br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2627"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2629"><br class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2631">--------------------------</font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3098" dir="ltr"><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2931" size="2">thank you</font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3100" dir="ltr"><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2931" size="2">Jaret, Qi</font></div><div class="" id="yiv3213960325yui_3_16_0_1_1454005206151_3101" dir="ltr"><div id="yiv3213960325yui_3_16_0_1_1454088697645_3622" dir="ltr" class=""><font class="" id="yiv3213960325yui_3_16_0_1_1454005206151_2931" size="2">ASU</font></div><div dir="ltr" id="yui_3_16_0_1_1454221129153_3122" class=""><font class="" size="2" id="yui_3_16_0_1_1454221129153_3124"><br id="yui_3_16_0_1_1454221129153_3126" class=""></font></div></div></div></div></div></div></div></div></div></body></html>