<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_1519201410584_54276"><span id="yui_3_16_0_ym19_1_1519201410584_54278">Dear All,</span></div><div id="yui_3_16_0_ym19_1_1519201410584_54276"><span id="yui_3_16_0_ym19_1_1519201410584_54320">I wish to study effect of perpendicular electric field on band gap</span></div><div id="yui_3_16_0_ym19_1_1519201410584_54276"><span id="yui_3_16_0_ym19_1_1519201410584_54335"> but i dont see any change in the value of band gap/band diagram</span></div><div id="yui_3_16_0_ym19_1_1519201410584_54276"><span id="yui_3_16_0_ym19_1_1519201410584_54321">Can anybody comment on my input file if it is correct specially </span></div><div id="yui_3_16_0_ym19_1_1519201410584_54276" dir="ltr"><span id="yui_3_16_0_ym19_1_1519201410584_54352">lelefield, gdir, efield_cart, occupations?</span></div><div></div><div id="yui_3_16_0_ym19_1_1519201410584_54254"> </div><div id="yui_3_16_0_ym19_1_1519201410584_54254"><br></div><div id="yui_3_16_0_ym19_1_1519201410584_54254" dir="ltr"><div id="yui_3_16_0_ym19_1_1519201410584_54273"> <span style="color: rgb(160, 30, 30); font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1519201410584_54274">&control</span></div><pre style="font-family: courier, "courier new", monospace; margin: 0em; font-size: 14px; word-wrap: break-word; color: rgb(160, 30, 30);" id="yui_3_16_0_ym19_1_1519201410584_54275"> calculation = 'relax',
restart_mode = 'from_scratch',
prefix = 'ZrS',
pseudo_dir = '/home/sohail/pseudo',
outdir = './OUT',
lelfield =.true.,
gdir = 3,
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
nat = 3, ntyp = 2,
ecutwfc = 75,
ecutrho = 300,
nbnd = 20,
nosym = .true.,
occupations = 'fixed',
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.001d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zr 91.22 Zr.pbe-mt_fhi.UPF
S 32.06 S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {Angstrom}
Zr 0.000000000 0.000000000 0.000000000
S -0.000000018 2.113679346 1.383970000
S 1.830500018 1.056839657 -1.383970000
K_POINTS AUTOMATIC
16 16 1 0 0 0</pre></div><div class="signature" id="yui_3_16_0_ym19_1_1519201410584_54256"><div id="yui_3_16_0_ym19_1_1519201410584_54255">--------------------------------------------------------------------- <br><br><strong><font color="#0000ff" size="4">Dr. Sohail Ahmad</font></strong></div><div id="yui_3_16_0_ym19_1_1519201410584_54391"><font color="#0000ff">Assistant Professor</font></div><div id="yui_3_16_0_ym19_1_1519201410584_54393"><font color="#0000ff" id="yui_3_16_0_ym19_1_1519201410584_54392">Department of Physics</font></div><div id="yui_3_16_0_ym19_1_1519201410584_54395"><font color="#0000ff" id="yui_3_16_0_ym19_1_1519201410584_54394">Faculty of Science, P. O. Box - 9004</font></div><div><font color="#0000ff">King Khalid University</font></div><div><font color="#0000ff">Abha, Saudi Arabia</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff">Contact: +966 (0) 556776986 (M)<br></font>--------------------------------------------------------------------<br></div></div></div></body></html>