<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear Sohail Ahmad,<br>
<br>
the error clearly states what is wrong:<br>
<br>
"<span id="yui_3_16_0_1_1497361219225_2979">Berry Phase/electric
fields only for insulators!"<br>
<br>
Thus, you need to change occupations='smearing' to
occupations='fixed'. Well, and if your system is a metal, then you
can't use the Berry phase approach.<br>
<br>
Regards<br>
<br>
Thomas<br>
</span><br>
<div class="moz-cite-prefix">On 06/13/17 15:43, Sohail Ahmad wrote:<br>
</div>
<blockquote
cite="mid:992021809.10304700.1497361434942@mail.yahoo.com"
type="cite">
<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_1_1497361219225_2497"><span
id="yui_3_16_0_1_1497361219225_2979">Dear PWSCF users</span></div>
<div id="yui_3_16_0_1_1497361219225_4613"><span
id="yui_3_16_0_1_1497361219225_2979">I am using QE 5.0.1 and
<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_1_1497361219225_2980"><span
id="yui_3_16_0_1_1497361219225_2979">wish to apply finite
homogeneous electric field on ZrS2 monolayer</span></div>
<div id="yui_3_16_0_1_1497361219225_4538" dir="ltr"><span
id="yui_3_16_0_1_1497361219225_2979"> but i am getting error
as <br>
</span></div>
<div id="yui_3_16_0_1_1497361219225_4601" dir="ltr"><span
id="yui_3_16_0_1_1497361219225_2979"> Berry Phase/electric
fields only for insulators!<br
id="yui_3_16_0_1_1497361219225_4604">
Input file is attached ,,,,, please comment - what change is
required .<br>
</span></div>
<div id="yui_3_16_0_1_1497361219225_4677" dir="ltr"><span
id="yui_3_16_0_1_1497361219225_2979"><br>
</span></div>
<div id="yui_3_16_0_1_1497361219225_4853" dir="ltr"><span
id="yui_3_16_0_1_1497361219225_2979">&control<br
id="yui_3_16_0_1_1497361219225_4751">
calculation = 'relax',<br
id="yui_3_16_0_1_1497361219225_4752">
restart_mode = 'from_scratch',<br
id="yui_3_16_0_1_1497361219225_4753">
prefix = 'ZrS',<br id="yui_3_16_0_1_1497361219225_4754">
pseudo_dir = '/home/sohail/pseudo',<br
id="yui_3_16_0_1_1497361219225_4755">
outdir = './OUT',<br id="yui_3_16_0_1_1497361219225_4756">
lelfield =.true.,<br id="yui_3_16_0_1_1497361219225_4757">
gdir = 3,<br id="yui_3_16_0_1_1497361219225_4758">
etot_conv_thr = 1.0d-5,<br
id="yui_3_16_0_1_1497361219225_4759">
forc_conv_thr = 1.0d-4,<br
id="yui_3_16_0_1_1497361219225_4760">
/<br id="yui_3_16_0_1_1497361219225_4761">
&system<br id="yui_3_16_0_1_1497361219225_4762">
ibrav = 4, a = 3.75, b = 3.75, c = 15.0,<br
id="yui_3_16_0_1_1497361219225_4763">
nat = 3, ntyp = 2,<br id="yui_3_16_0_1_1497361219225_4764">
ecutwfc = 75,<br id="yui_3_16_0_1_1497361219225_4765">
ecutrho = 300,<br id="yui_3_16_0_1_1497361219225_4766">
nbnd = 20,<br id="yui_3_16_0_1_1497361219225_4767">
nosym = .true.,<br id="yui_3_16_0_1_1497361219225_4768">
occupations = 'smearing', smearing = 'gaussian', degauss =
0.001,<br id="yui_3_16_0_1_1497361219225_4769">
/<br id="yui_3_16_0_1_1497361219225_4770">
&electrons<br id="yui_3_16_0_1_1497361219225_4771">
mixing_beta = 0.3,<br id="yui_3_16_0_1_1497361219225_4772">
conv_thr = 1.0d-9,<br id="yui_3_16_0_1_1497361219225_4773">
efield_cart(1) = 0.0d0,<br
id="yui_3_16_0_1_1497361219225_4774">
efield_cart(2) = 0.0d0,<br
id="yui_3_16_0_1_1497361219225_4775">
efield_cart(3) = 0.001d0,<br
id="yui_3_16_0_1_1497361219225_4776">
/<br id="yui_3_16_0_1_1497361219225_4777">
&ions<br id="yui_3_16_0_1_1497361219225_4778">
ion_dynamics = 'bfgs',<br
id="yui_3_16_0_1_1497361219225_4779">
/<br id="yui_3_16_0_1_1497361219225_4780">
ATOMIC_SPECIES<br id="yui_3_16_0_1_1497361219225_4781">
Zr 91.22 Zr.pbe-mt_fhi.UPF<br
id="yui_3_16_0_1_1497361219225_4782">
S 32.06 S.pbe-mt_fhi.UPF<br
id="yui_3_16_0_1_1497361219225_4783">
ATOMIC_POSITIONS {Angstrom}<br
id="yui_3_16_0_1_1497361219225_4840">
Zr 0.000000000 0.000000000 0.000000000<br
id="yui_3_16_0_1_1497361219225_4841">
S -0.000000018 2.113679346 1.383970000<br
id="yui_3_16_0_1_1497361219225_4842">
S 1.830500018 1.056839657 -1.383970000<br
id="yui_3_16_0_1_1497361219225_4843">
K_POINTS AUTOMATIC<br id="yui_3_16_0_1_1497361219225_4844">
16 16 1 0 0 0<br id="yui_3_16_0_1_1497361219225_4845">
</span></div>
<div id="yui_3_16_0_1_1497361219225_2496"> </div>
<div id="yui_3_16_0_1_1497361219225_2468" class="signature">
<div id="yui_3_16_0_1_1497361219225_2467">---------------------------------------------------------------------
<br>
<strong id="yui_3_16_0_1_1497361219225_2828"><font
id="yui_3_16_0_1_1497361219225_2827" color="#0000ff"
size="4">Sohail Ahmad</font></strong></div>
<div id="yui_3_16_0_1_1497361219225_2531"><font
id="yui_3_16_0_1_1497361219225_2530" color="#0000ff">Department
of Physics</font></div>
<div id="yui_3_16_0_1_1497361219225_2905"><font
id="yui_3_16_0_1_1497361219225_2904" color="#0000ff">King
Khalid University</font></div>
<div id="yui_3_16_0_1_1497361219225_2962"><font
color="#0000ff">Abha, Saudi Arabia</font></div>
<div id="yui_3_16_0_1_1497361219225_2965">--------------------------------------------------------------------<br>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
</pre>
</body>
</html>