<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>