<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_53000">Thanks Dr Thomas Brumme</div><div id="yui_3_16_0_ym19_1_1520347337875_52980">As suggested,when i changed occuptaions = 'fixed' to 'smearning' <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1520347337875_52999">it gives following error<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1520347337875_52979"><span id="yui_3_16_0_ym19_1_1520347337875_53133"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1520347337875_53089"> Error in routine iosys (1):<br id="yui_3_16_0_ym19_1_1520347337875_53090"> Berry Phase/electric fields only for insulators!<br id="yui_3_16_0_ym19_1_1520347337875_53091"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1520347337875_53092"><br id="yui_3_16_0_ym19_1_1520347337875_53093">&control<br id="yui_3_16_0_ym19_1_1520347337875_53336"> calculation = 'relax',<br id="yui_3_16_0_ym19_1_1520347337875_53337"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1520347337875_53338"> pseudo_dir= '/home/sohail/pseudo',<br id="yui_3_16_0_ym19_1_1520347337875_53339"> outdir='./OUT',<br id="yui_3_16_0_ym19_1_1520347337875_53340"> prefix='PdS2bAAel02',<br id="yui_3_16_0_ym19_1_1520347337875_53341"> lelfield = .true.,<br id="yui_3_16_0_ym19_1_1520347337875_53342"> gdir = 3,<br id="yui_3_16_0_ym19_1_1520347337875_53343"> etot_conv_thr = 1.0d-5,<br id="yui_3_16_0_ym19_1_1520347337875_53344"> forc_conv_thr = 1.0d-4,<br id="yui_3_16_0_ym19_1_1520347337875_53345">/<br id="yui_3_16_0_ym19_1_1520347337875_53346">&system<br id="yui_3_16_0_ym19_1_1520347337875_53347"> 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_53348"> nat = 6, ntyp = 2,<br id="yui_3_16_0_ym19_1_1520347337875_53349"> ecutwfc = 80,<br id="yui_3_16_0_ym19_1_1520347337875_53350"> ecutrho = 400,<br id="yui_3_16_0_ym19_1_1520347337875_53351"> nbnd = 40,<br id="yui_3_16_0_ym19_1_1520347337875_53352"> occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,<br id="yui_3_16_0_ym19_1_1520347337875_53353">/<br id="yui_3_16_0_ym19_1_1520347337875_53354"> &electrons<br id="yui_3_16_0_ym19_1_1520347337875_53355"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1520347337875_53356"> conv_thr = 1.0d-9,<br id="yui_3_16_0_ym19_1_1520347337875_53357"> electron_maxstep = 900,<br id="yui_3_16_0_ym19_1_1520347337875_53358">efield_cart(1) = 0.0d0,<br id="yui_3_16_0_ym19_1_1520347337875_53359">efield_cart(2) = 0.0d0,<br id="yui_3_16_0_ym19_1_1520347337875_53360">efield_cart(3) = 0.0054d0,<br id="yui_3_16_0_ym19_1_1520347337875_53361">/<br id="yui_3_16_0_ym19_1_1520347337875_53362">&ions<br id="yui_3_16_0_ym19_1_1520347337875_53363">ion_dynamics = 'bfgs',<br id="yui_3_16_0_ym19_1_1520347337875_53364">/<br id="yui_3_16_0_ym19_1_1520347337875_53365">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1520347337875_53366">Pd 106.42 Pd.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1520347337875_53367">S 32.06 S.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1520347337875_53368">ATOMIC_POSITIONS angstrom<br id="yui_3_16_0_ym19_1_1520347337875_53458">Pd 0.00000000 0.00000000 0.00000000<br id="yui_3_16_0_ym19_1_1520347337875_53459">S 1.76627922 1.01975766 1.28191684<br id="yui_3_16_0_ym19_1_1520347337875_53460">S 1.76627922 -1.01975766 -1.28191684<br id="yui_3_16_0_ym19_1_1520347337875_53461">Pd 0.00000000 0.00000000 6.60000000<br id="yui_3_16_0_ym19_1_1520347337875_53462">S 1.76627922 1.01975766 7.88191684<br id="yui_3_16_0_ym19_1_1520347337875_53463">S 1.76627922 -1.01975766 5.31808316<br id="yui_3_16_0_ym19_1_1520347337875_53464">K_POINTS AUTOMATIC<br id="yui_3_16_0_ym19_1_1520347337875_53465">12 12 4 0 0 0<br id="yui_3_16_0_ym19_1_1520347337875_53466"></span></div><div id="yui_3_16_0_ym19_1_1520347337875_52978"> </div><div id="yui_3_16_0_ym19_1_1520347337875_52781" class="signature"><br></div> <div id="yui_3_16_0_ym19_1_1520347337875_52852" class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_ym19_1_1520347337875_52975" class="yahoo_quoted"> <div id="yui_3_16_0_ym19_1_1520347337875_52974" style="font-family: Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_ym19_1_1520347337875_52973" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_ym19_1_1520347337875_53163" dir="ltr"><font id="yui_3_16_0_ym19_1_1520347337875_53164" face="Arial" size="2"> On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <thomas.brumme@uni-leipzig.de> wrote:<br></font></div> <br><br> <div id="yui_3_16_0_ym19_1_1520347337875_52972" class="y_msg_container">Dear Sohail,<br clear="none"><br clear="none">bilayer PdS2 becomes metallic and thus you need to change from <br clear="none">occupations='fixed' to 'smearing'...<br clear="none">See also:<br clear="none"><br clear="none"><a id="yui_3_16_0_ym19_1_1520347337875_53167" shape="rect" href="http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full" target="_blank">http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full</a><br clear="none"><br clear="none">Regards<br clear="none"><br clear="none">Thomas Brumme<br clear="none"><div class="yqt3708818162" id="yqtfd93935"><br clear="none">Zitat von Sohail Ahmad <<a id="yui_3_16_0_ym19_1_1520347337875_53165" shape="rect" ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>:<br clear="none"><br clear="none">> I wish to apply electric field in Z direction to bilayers but it <br clear="none">> didnot get converge aven after 5 days....while in case of monolayer <br clear="none">> its fine...<br clear="none">> Please rectify the mistakes in the following <br clear="none">> input----------------------------------------------------------------------------------------------<br clear="none">> &control<br clear="none">> calculation = 'relax',<br clear="none">> restart_mode = 'from_scratch',<br clear="none">> pseudo_dir= '/home/sohail/pseudo',<br clear="none">> outdir='./OUT',<br clear="none">> prefix='PdS2bAAel04',<br clear="none">> lelfield = .true.,<br clear="none">> gdir = 3,<br clear="none">> etot_conv_thr = 1.0d-5,<br clear="none">> forc_conv_thr = 1.0d-4,<br clear="none">> /<br clear="none">> &system<br clear="none">> ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = <br clear="none">> 0.0, cosBC = 0.0,<br clear="none">> nat = 6, ntyp = 2,<br clear="none">> ecutwfc = 80,<br clear="none">> ecutrho = 400,<br clear="none">> nbnd = 40,<br clear="none">> occupations = 'fixed',<br clear="none">> /<br clear="none">> &electrons<br clear="none">> mixing_beta = 0.3,<br clear="none">> conv_thr = 1.0d-9,<br clear="none">> electron_maxstep = 900,<br clear="none">> efield_cart(1) = 0.0d0,<br clear="none">> efield_cart(2) = 0.0d0,<br clear="none">> efield_cart(3) = 0.0108d0,<br clear="none">> /<br clear="none">> &ions<br clear="none">> ion_dynamics = 'bfgs',<br clear="none">> /<br clear="none">> ATOMIC_SPECIES<br clear="none">> Pd 106.42 Pd.pbe-mt_fhi.UPF<br clear="none">> S 32.06 S.pbe-mt_fhi.UPF<br clear="none">> ATOMIC_POSITIONS angstrom<br clear="none">> Pd 0.00000000 0.00000000 0.00000000<br clear="none">> S 1.76627922 1.01975766 1.28191684<br clear="none">> S 1.76627922 -1.01975766 -1.28191684<br clear="none">> Pd 0.00000000 0.00000000 6.60000000<br clear="none">> S 1.76627922 1.01975766 7.88191684<br clear="none">> S 1.76627922 -1.01975766 5.31808316<br clear="none">> K_POINTS AUTOMATIC<br clear="none">> 16 16 4 0 0 0<br clear="none">> ---------------------------------------------------------------------<br clear="none">> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, <br clear="none">> Saudi <br clear="none">> Arabia--------------------------------------------------------------------</div><br clear="none"><br clear="none">-- <br clear="none">Dr. rer. nat. Thomas Brumme<br clear="none">Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br clear="none">Leipzig University<br clear="none">Phillipp-Rosenthal-Strasse 31<br clear="none">04103 Leipzig<br clear="none"><br clear="none">Tel: +49 (0)341 97 36456<br clear="none"><br clear="none">email: <a id="yui_3_16_0_ym19_1_1520347337875_53775" shape="rect" ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a><div class="yqt3708818162" id="yqtfd90374"><br clear="none"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>