<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>