<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 dir="ltr" id="yui_3_16_0_ym19_1_1546982526609_13810"><span id="yui_3_16_0_ym19_1_1546982526609_16136">Dear QE users,</span></div><div id="yui_3_16_0_ym19_1_1546982526609_16265" dir="ltr"><span id="yui_3_16_0_ym19_1_1546982526609_16136">The file is not converging !</span></div><div id="yui_3_16_0_ym19_1_1546982526609_16322" dir="ltr"><span id="yui_3_16_0_ym19_1_1546982526609_16136">Pls modify the input file to make it more meaningful</span></div><div id="yui_3_16_0_ym19_1_1546982526609_16283" dir="ltr"><span id="yui_3_16_0_ym19_1_1546982526609_16136">--------------------------------------------------------------------------------------------</span></div><div id="yui_3_16_0_ym19_1_1546982526609_16284" dir="ltr"><span id="yui_3_16_0_ym19_1_1546982526609_16136">&control<br id="yui_3_16_0_ym19_1_1546982526609_16105"> calculation = 'vc-relax',<br id="yui_3_16_0_ym19_1_1546982526609_16106"> restart_mode = 'from_scratch',<br id="yui_3_16_0_ym19_1_1546982526609_16107"> pseudo_dir= '/home/sohail/scratch/pseudo',<br id="yui_3_16_0_ym19_1_1546982526609_16108"> outdir= './OUT',<br id="yui_3_16_0_ym19_1_1546982526609_16109"> prefix= 'Cu2Se',<br id="yui_3_16_0_ym19_1_1546982526609_16110">/<br id="yui_3_16_0_ym19_1_1546982526609_16111">&system<br id="yui_3_16_0_ym19_1_1546982526609_16112"> ibrav = 12, a = 12.585581, b = 12.385270, c = 7.938743,<br id="yui_3_16_0_ym19_1_1546982526609_16113"> cosAC = 0, cosAB = -0.043619, cosBC = 0,<br id="yui_3_16_0_ym19_1_1546982526609_16114"> nat = 12, ntyp = 2,<br id="yui_3_16_0_ym19_1_1546982526609_16115"> ecutwfc = 150,<br id="yui_3_16_0_ym19_1_1546982526609_16116"> ecutrho = 600,<br id="yui_3_16_0_ym19_1_1546982526609_16117"> occupations = 'smearing', smearing = 'gaussian', degauss = 0.005,<br id="yui_3_16_0_ym19_1_1546982526609_16118"> nspin = 2,<br id="yui_3_16_0_ym19_1_1546982526609_16119"> starting_magnetization(1) = 0.1d0,<br id="yui_3_16_0_ym19_1_1546982526609_16120"> /<br id="yui_3_16_0_ym19_1_1546982526609_16121"> &electrons<br id="yui_3_16_0_ym19_1_1546982526609_16122"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1546982526609_16123"> conv_thr = 1.0d-7,<br id="yui_3_16_0_ym19_1_1546982526609_16124"> electron_maxstep = 900,<br id="yui_3_16_0_ym19_1_1546982526609_16125">/<br id="yui_3_16_0_ym19_1_1546982526609_16126">&ions<br id="yui_3_16_0_ym19_1_1546982526609_16127">ion_dynamics = 'bfgs',<br id="yui_3_16_0_ym19_1_1546982526609_16128">/<br id="yui_3_16_0_ym19_1_1546982526609_16129">&cell<br id="yui_3_16_0_ym19_1_1546982526609_16130">cell_dynamics = 'bfgs',<br id="yui_3_16_0_ym19_1_1546982526609_16131">/<br id="yui_3_16_0_ym19_1_1546982526609_16132">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1546982526609_16133">Se 78.96 Se.pbe-van.UPF<br id="yui_3_16_0_ym19_1_1546982526609_16134">Cu 63.54 Cu.pbe-n-van_ak.UPF<br id="yui_3_16_0_ym19_1_1546982526609_16135">ATOMIC_POSITIONS crystal<br id="yui_3_16_0_ym19_1_1546982526609_16233">Se 0.34218714 0.69443441 0.56460842<br id="yui_3_16_0_ym19_1_1546982526609_16234">Se 0.15781286 0.30556559 0.06460842<br id="yui_3_16_0_ym19_1_1546982526609_16235">Se 0.65781286 0.30556559 0.43539158<br id="yui_3_16_0_ym19_1_1546982526609_16236">Se 0.84218714 0.69443441 0.93539158<br id="yui_3_16_0_ym19_1_1546982526609_16237">Cu 0.17031970 0.93402750 0.92267302<br id="yui_3_16_0_ym19_1_1546982526609_16238">Cu 0.32968030 0.06597250 0.42267302<br id="yui_3_16_0_ym19_1_1546982526609_16239">Cu 0.82968030 0.06597250 0.07732698<br id="yui_3_16_0_ym19_1_1546982526609_16240">Cu 0.67000000 0.93402750 0.57732698<br id="yui_3_16_0_ym19_1_1546982526609_16241">Cu 0.99337285 0.20757370 0.57686247<br id="yui_3_16_0_ym19_1_1546982526609_16242">Cu 0.50662715 0.79242630 0.07686247<br id="yui_3_16_0_ym19_1_1546982526609_16243">Cu 0.00662715 0.79242630 0.42313753<br id="yui_3_16_0_ym19_1_1546982526609_16244">Cu 0.49337285 0.20757370 0.92313753<br id="yui_3_16_0_ym19_1_1546982526609_16245">K_POINTS AUTOMATIC<br id="yui_3_16_0_ym19_1_1546982526609_16246">8 8 8 0 0 0<br id="yui_3_16_0_ym19_1_1546982526609_16247"></span></div><div id="yui_3_16_0_ym19_1_1546982526609_13841"> </div><div id="yui_3_16_0_ym19_1_1546982526609_13836" class="signature"><div id="yui_3_16_0_ym19_1_1546982526609_13835">--------------------------------------------------------------------- <br><br><strong id="yui_3_16_0_ym19_1_1546982526609_16292"><font id="yui_3_16_0_ym19_1_1546982526609_16291" color="#0000ff" size="4">Sohail Ahmad</font></strong></div><font id="yui_3_16_0_ym19_1_1546982526609_16293" color="#0000ff">King Khalid University</font><div id="yui_3_16_0_ym19_1_1546982526609_16299"><font id="yui_3_16_0_ym19_1_1546982526609_16298" color="#0000ff">Abha, Saudi Arabia</font></div><div id="yui_3_16_0_ym19_1_1546982526609_16310">--------------------------------------------------------------------<br></div></div></div></body></html>