<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1520347337875_3518"><span id="yui_3_16_0_ym19_1_1520347337875_3609">I wish to apply electric field in Z direction to bilayers but it didnot get converge aven after 5 days....while in case of monolayer its fine...<br></span></div><div id="yui_3_16_0_ym19_1_1520347337875_3637"><span id="yui_3_16_0_ym19_1_1520347337875_3609">Please rectify the mistakes in the following input</span></div><div id="yui_3_16_0_ym19_1_1520347337875_3911"><span id="yui_3_16_0_ym19_1_1520347337875_3609">----------------------------------------------------------------------------------------------<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1520347337875_3691"><span id="yui_3_16_0_ym19_1_1520347337875_3609">&control<br id="yui_3_16_0_ym19_1_1520347337875_3761"> calculation = 'relax',<br id="yui_3_16_0_ym19_1_1520347337875_3762"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1520347337875_3763"> pseudo_dir= '/home/sohail/pseudo',<br id="yui_3_16_0_ym19_1_1520347337875_3764"> outdir='./OUT',<br id="yui_3_16_0_ym19_1_1520347337875_3765"> prefix='PdS2bAAel04',<br id="yui_3_16_0_ym19_1_1520347337875_3766"> lelfield = .true.,<br id="yui_3_16_0_ym19_1_1520347337875_3767"> gdir = 3,<br id="yui_3_16_0_ym19_1_1520347337875_3768"> etot_conv_thr = 1.0d-5,<br id="yui_3_16_0_ym19_1_1520347337875_3769"> forc_conv_thr = 1.0d-4,<br id="yui_3_16_0_ym19_1_1520347337875_3770">/<br id="yui_3_16_0_ym19_1_1520347337875_3771">&system<br id="yui_3_16_0_ym19_1_1520347337875_3772"> ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,<br id="yui_3_16_0_ym19_1_1520347337875_3773"> nat = 6, ntyp = 2,<br id="yui_3_16_0_ym19_1_1520347337875_3774"> ecutwfc = 80,<br id="yui_3_16_0_ym19_1_1520347337875_3775"> ecutrho = 400,<br id="yui_3_16_0_ym19_1_1520347337875_3776"> nbnd = 40,<br id="yui_3_16_0_ym19_1_1520347337875_3777"> occupations = 'fixed',<br id="yui_3_16_0_ym19_1_1520347337875_3778">/<br id="yui_3_16_0_ym19_1_1520347337875_3779"> &electrons<br id="yui_3_16_0_ym19_1_1520347337875_3780"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1520347337875_3781"> conv_thr = 1.0d-9,<br id="yui_3_16_0_ym19_1_1520347337875_3782"> electron_maxstep = 900,<br id="yui_3_16_0_ym19_1_1520347337875_3783">efield_cart(1) = 0.0d0,<br id="yui_3_16_0_ym19_1_1520347337875_3784">efield_cart(2) = 0.0d0,<br id="yui_3_16_0_ym19_1_1520347337875_3785">efield_cart(3) = 0.0108d0,<br id="yui_3_16_0_ym19_1_1520347337875_3786">/<br id="yui_3_16_0_ym19_1_1520347337875_3787">&ions<br id="yui_3_16_0_ym19_1_1520347337875_3788">ion_dynamics = 'bfgs',<br id="yui_3_16_0_ym19_1_1520347337875_3789">/<br id="yui_3_16_0_ym19_1_1520347337875_3790">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1520347337875_3791">Pd 106.42 Pd.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1520347337875_3792">S 32.06 S.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1520347337875_3793">ATOMIC_POSITIONS angstrom<br id="yui_3_16_0_ym19_1_1520347337875_3856">Pd 0.00000000 0.00000000 0.00000000<br id="yui_3_16_0_ym19_1_1520347337875_3857">S 1.76627922 1.01975766 1.28191684<br id="yui_3_16_0_ym19_1_1520347337875_3858">S 1.76627922 -1.01975766 -1.28191684<br id="yui_3_16_0_ym19_1_1520347337875_3859">Pd 0.00000000 0.00000000 6.60000000<br id="yui_3_16_0_ym19_1_1520347337875_3860">S 1.76627922 1.01975766 7.88191684<br id="yui_3_16_0_ym19_1_1520347337875_3861">S 1.76627922 -1.01975766 5.31808316<br id="yui_3_16_0_ym19_1_1520347337875_3862">K_POINTS AUTOMATIC<br id="yui_3_16_0_ym19_1_1520347337875_3863">16 16 4 0 0 0<br id="yui_3_16_0_ym19_1_1520347337875_3864"></span></div><div id="yui_3_16_0_ym19_1_1520347337875_3516"> </div><div id="yui_3_16_0_ym19_1_1520347337875_3603" class="signature"><div id="yui_3_16_0_ym19_1_1520347337875_3602">--------------------------------------------------------------------- <br><strong id="yui_3_16_0_ym19_1_1520347337875_3871"><font id="yui_3_16_0_ym19_1_1520347337875_3870" color="#0000ff" size="4">Dr. Sohail Ahmad</font></strong></div><div id="yui_3_16_0_ym19_1_1520347337875_3867"><font id="yui_3_16_0_ym19_1_1520347337875_3872" color="#0000ff">Department of Physics</font></div><div id="yui_3_16_0_ym19_1_1520347337875_3919"><font color="#0000ff">King Khalid University</font></div><div id="yui_3_16_0_ym19_1_1520347337875_3920"><font color="#0000ff">Abha, Saudi Arabia</font></div><div id="yui_3_16_0_ym19_1_1520347337875_3921">--------------------------------------------------------------------<br></div></div></div></body></html>