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<p>Dear Michele,</p>
<p>I checked and "recently" means that you have to download the
latest version from here:<br>
<br>
<a class="moz-txt-link-freetext" href="https://github.com/QEF/q-e">https://github.com/QEF/q-e</a><br>
<br>
This is however not a final version and there will be some changes
I guess... Yet, the total energies are the same with this new
version.<br>
</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 09/14/17 15:47, Michele Re Fiorentin
wrote:<br>
</div>
<blockquote
cite="mid:CA+mtspR3A-USipJvqHpEzXTss1yFQeD2HqWR56=YjQZKhYJPvQ@mail.gmail.com"
type="cite">
<div dir="ltr">Dear prof. Giannozzi,
<div><br>
</div>
<div>Thank you for your reply. I'm currently working with QE
6.1, should it be already fixed in this version?</div>
<div>Thanks again,</div>
<div><br>
</div>
<div><br>
</div>
<div>michele</div>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div class="gmail_signature" data-smartmail="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>
<br>
<div class="gmail_quote">2017-09-14 15:37 GMT+02:00 Paolo
Giannozzi <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>I think there was a problem exactly with that case.
It has been corrected recently:<br>
<br>
* ESM energy and forces for 'bc2' case and nonzero
esm_efield were not<br>
correct (r13727). Also: problem with restart in NEB
with ESM fixed<br>
<br>
</div>
Paolo</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">
<div>
<div class="h5">On Thu, Sep 14, 2017 at 2:39 PM,
Michele Re Fiorentin <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:michele.refiorentin@iit.it"
target="_blank">michele.refiorentin@iit.it</a>></span>
wrote:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
<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="m_-4785013934228133035m_5648432870061838249gmail-final-path">Al001_bc2_efield.out
(Al slab within a capacitor)
with those you get when
using tefield.<br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-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="m_-4785013934228133035m_5648432870061838249gmail-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="m_-4785013934228133035m_5648432870061838249gmail-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="m_-4785013934228133035m_5648432870061838249gmail-final-path">What
am I missing?<br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-final-path">Thank
you very much for your cooperation.<br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-final-path">Best,<br>
<br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-final-path">Michele<br>
<br>
<br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-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="m_-4785013934228133035m_5648432870061838249gmail-final-path"></span></div>
<div><span
class="m_-4785013934228133035m_5648432870061838249gmail-final-path"><br>
</span></div>
<div><span
class="m_-4785013934228133035m_5648432870061838249gmail-final-path"><br>
</span></div>
<span
class="m_-4785013934228133035m_5648432870061838249gmail-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.<a moz-do-not-send="true"
href="tel:%28907%29%20489-1972"
value="+19074891972" target="_blank">19074891972</a>,<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="m_-4785013934228133035m_5648432870061838249gmail_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.: <a
moz-do-not-send="true" href="tel:+39%20011%20509%201904"
value="+390115091904"
target="_blank">+39 011/5091904</a><br>
email: <a
moz-do-not-send="true"
href="mailto:michele.refiorentin@iit.it" target="_blank">michele.refiorentin@iit.it</a></font></div>
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<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
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<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
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