<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Dear Michele,</p>
<p>I'm not 100% sure if that is the problem, but the
tefield+dipfield option are still 3D PBC - thus, you might get
some influence from the 3rd direction on the total energy even if
it shouldn't change much if you increase z. I think it is more
important that the band structures are the same... Are those
comparable?</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 09/14/17 14:39, Michele Re Fiorentin
wrote:<br>
</div>
<blockquote
cite="mid:CA+mtspRLAdic=OKksR=OCB0f=VT+BDG5_4AxM-1CXqxt98w4mQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear all,<br>
<br>
</div>
I tried to compare the results of the ESM
example <span class="gmail-final-path">Al001_bc2_efield.out
(Al slab within a capacitor) with those you
get when using tefield.<br>
</span></div>
<span class="gmail-final-path">I can reproduce
the reference values reported in the ESM
example, getting a total energy of -49.2553
Ry.<br>
</span></div>
<span class="gmail-final-path">Then, I setup a
simulation using tefield ad dipfield (and no ESM
of course) with the same amount of vacuum around
the Al slab as in the ESM output and eamp set to
half esm_efield (accounting for Ha/a.u instead
of Ry/a.u.).<br>
</span></div>
<span class="gmail-final-path">I get a final total
energy of -49.5166, which is rather far from the
ESM case. I attach here my two input files.<br>
</span></div>
<span class="gmail-final-path">What am I missing?<br>
</span></div>
<span class="gmail-final-path">Thank you very much for
your cooperation.<br>
</span></div>
<span class="gmail-final-path">Best,<br>
<br>
</span></div>
<span class="gmail-final-path">Michele<br>
<br>
<br>
</span></div>
<span class="gmail-final-path">***** ESM INPUT FILE *****<br>
&control<br>
calculation='scf',<br>
restart_mode='from_scratch',<br>
prefix='Al_esm_efieldM01',<br>
outdir='./Al_esm_efieldM01/',<br>
tprnfor = .TRUE.,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat= 4, ntyp= 1,<br>
ecutwfc = 20.0,<br>
nosym=.TRUE.<br>
occupations='smearing', <br>
smearing='mp', <br>
degauss=0.03<br>
assume_isolated='esm', <br>
esm_bc='bc2', <br>
esm_efield= 0.00192148511256006<br>
/<br>
&electrons<br>
mixing_beta = 0.3<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.981538 Al.pbe-n-van.UPF<br>
CELL_PARAMETERS bohr<br>
10.82227686 0.00000000 0.00000000<br>
0.00000000 10.82227686 0.00000000<br>
0.00000000 0.00000000 22.67672253<br>
ATOMIC_POSITIONS bohr<br>
Al 0.00000000 0.00000000 0<br>
Al 5.41113843 0.00000000 0<br>
Al 0.00000000 5.41113843 0<br>
Al 5.41113843 5.41113843 0<br>
K_POINTS automatic<br>
6 6 1 1 1 0<br>
</span></div>
<div><br>
<span class="gmail-final-path"></span></div>
<div><span class="gmail-final-path"><br>
</span></div>
<div><span class="gmail-final-path"><br>
</span></div>
<span class="gmail-final-path">**** tefield INPUT FILE ****<br>
<br>
&control<br>
calculation='scf',<br>
restart_mode='from_scratch',<br>
prefix='Al_efieldM01',<br>
outdir='./Al_efieldM01/',<br>
tprnfor = .true.,<br>
tefield = .true.,<br>
dipfield = .true.<br>
/<br>
&system<br>
ibrav = 6,<br>
celldm(1) = 10.82227686,<br>
celldm(3) = 4.19074891972,<br>
nat= 4, ntyp= 1,<br>
ecutwfc = 20.0,<br>
nosym=.true.<br>
occupations='smearing', <br>
smearing='mp', <br>
degauss=0.03<br>
edir = 3,<br>
emaxpos = 0.9,<br>
eopreg = 0.1,<br>
eamp = -0.00097234533<br>
/<br>
&electrons<br>
mixing_beta = 0.3<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.981538 Al.pbe-n-van.UPF<br>
ATOMIC_POSITIONS bohr<br>
Al 0.00000000 0.00000000 22.67672253<br>
Al 5.41113843 0.00000000 22.67672253<br>
Al 0.00000000 5.41113843 22.67672253<br>
Al 5.41113843 5.41113843 22.67672253<br>
K_POINTS automatic<br>
6 6 1 1 1 0<br>
<br>
<br>
</span>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div><br clear="all">
<div>
<div>
<div class="gmail_signature">
<div dir="ltr"><font face="arial,
helvetica, sans-serif"
size="2">--<br>
Michele Re Fiorentin, PhD<br>
<br>
Istituto Italiano di
Tecnologia (IIT)<br>
Center for Sustainable Future
Technologies @ PoliTO<br>
Corso Trento, 21<br>
10129 Torino (Italy)<br>
Tel.: +39 011/5091904<br>
email: <a
moz-do-not-send="true"
href="mailto:michele.refiorentin@iit.it"
target="_blank">michele.refiorentin@iit.it</a></font></div>
</div>
</div>
<div dir="ltr"><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</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>