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<p><tt>I think the code does what you ask for</tt></p>
<p><tt>it set the dipole double layer stating al 95% (emaxpos =
0.95) of you cell extending for 5% up to 100% (eopreg = 0.05 )</tt></p>
<p><tt>the slope from 95% to 100$% is just the internal potential
drop in the double layer...</tt></p>
<p><tt>stefano</tt><br>
</p>
<div class="moz-cite-prefix">On 01/05/20 16:57, Pacome NGUIMEYA
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAAn30EAentGqgfB9rhj1i2XOT-EsMauocEe87fO0wc0446s2dg@mail.gmail.com">
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<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000">Dear
QE users,<br>
<br>
I generated a (1x1) surface slab ( with 20-angstroms vacuum)
of the (001) surface using a 5-layer slab model. </div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000">I
included the dipole correction to cancel the artificial field
as my slab is asymmetric. </div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000"><br>
As you can see in the picture here attached, the correction
did not work on both sides. In fact, I got a perfectly </div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000">flat
potential in the vacuum region to the left of the slab but not
to the right.<br>
<br>
I tried different values for emaxpos and eopreg following the
example on this blog <a
href="https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/"
moz-do-not-send="true">https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/</a>,
but only those in the input file below could give something
close to the expected result.<br>
<br>
PS: My slab is centered at the center of the cell.<br>
<br>
Can you please advise how I can get this fixed?<br>
<br>
Thanks in advance for your help<br>
<br>
</div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000">&CONTROL<br>
calculation = 'scf',<br>
prefix = 'TaAs',<br>
restart_mode = 'from_scratch',<br>
pseudo_dir = './',<br>
outdir = './', <br>
etot_conv_thr = 1.0e-5,<br>
wf_collect = .true.,<br>
verbosity = 'high',<br>
tefield = .true.,<br>
dipfield = .true.<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 40,<br>
ntyp = 2,<br>
ecutwfc = 60,<br>
ecutrho = 480,<br>
occupations = 'smearing',<br>
smearing = 'm-p',<br>
degauss = 0.03,<br>
eamp = 0,<br>
edir = 3,<br>
emaxpos = 0.95, <br>
eopreg = 0.05 <br>
/<br>
&ELECTRONS<br>
diagonalization = 'david',<br>
mixing_mode = 'local-TF',<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0e-6,<br>
electron_maxstep = 300<br>
/<br>
ATOMIC_SPECIES<br>
Ta 180.9480000000 Ta.pbe-spn-kjpaw_psl.1.0.0.UPF <br>
As 74.9216000000 As.pbe-n-kjpaw_psl.1.0.0.UPF <br>
CELL_PARAMETERS {angstrom}<br>
3.469828240000000 0.000000000000000
0.000000000000000<br>
0.000000000000000 3.469828240000000
0.000000000000000<br>
0.000000000000000 0.000000000000000
76.718787642331264<br>
ATOMIC_POSITIONS {angstrom}<br>
As 0.0000000000000000 1.7349141199999991
63.3017546359999841<br>
As 0.0000000000000000 1.7349141199999991
51.5641730759999888<br>
As 0.0000000000000000 1.7349141199999991
39.8265915159999935<br>
As 0.0000000000000000 1.7349141199999991
28.0890099560000053<br>
As 0.0000000000000000 1.7349141199999991
16.3514283959999887<br>
As 0.0000000000000000 0.0000000000000000
66.2361500259999900<br>
As 0.0000000000000000 0.0000000000000000
54.4985684659999947<br>
As 0.0000000000000000 0.0000000000000000
42.7609869059999994<br>
As 0.0000000000000000 0.0000000000000000
31.0234053459999899<br>
As 0.0000000000000000 0.0000000000000000
19.2858237859999946<br>
As 1.7349141199999991 0.0000000000000000
57.4329638559999935<br>
As 1.7349141199999991 0.0000000000000000
45.6953822959999911<br>
As 1.7349141199999991 0.0000000000000000
33.9578007359999958<br>
As 1.7349141199999991 0.0000000000000000
22.2202191759999934<br>
As 1.7349141199999991 0.0000000000000000
10.4826376159999981<br>
As 1.7349141199999991 1.7349141199999991
60.3673592459999924<br>
As 1.7349141199999991 1.7349141199999991
48.6297776859999971<br>
As 1.7349141199999991 1.7349141199999991
36.8921961259999875<br>
As 1.7349141199999991 1.7349141199999991
25.1546145659999922<br>
As 1.7349141199999991 1.7349141199999991
13.4170330059999898<br>
Ta 1.7349141199999991 0.0000000000000000
62.3364794036686973<br>
Ta 1.7349141199999991 0.0000000000000000
50.5988978436687091<br>
Ta 1.7349141199999991 0.0000000000000000
38.8613162836686996<br>
Ta 1.7349141199999991 0.0000000000000000
27.1237347236686972<br>
Ta 1.7349141199999991 0.0000000000000000
15.3861531636687161<br>
Ta 1.7349141199999991 1.7349141199999991
65.2708747936686962<br>
Ta 1.7349141199999991 1.7349141199999991
53.5332932336687009<br>
Ta 1.7349141199999991 1.7349141199999991
41.7957116736687126<br>
Ta 1.7349141199999991 1.7349141199999991
30.0581301136687102<br>
Ta 1.7349141199999991 1.7349141199999991
18.3205485536687149<br>
Ta 0.0000000000000000 1.7349141199999991
56.4676886236687139<br>
Ta 0.0000000000000000 1.7349141199999991
44.7301070636687257<br>
Ta 0.0000000000000000 1.7349141199999991
32.9925255036687162<br>
Ta 0.0000000000000000 1.7349141199999991
21.2549439436687280<br>
Ta 0.0000000000000000 1.7349141199999991
9.5173623836687113<br>
Ta 0.0000000000000000 0.0000000000000000
59.4020840136687056<br>
Ta 0.0000000000000000 0.0000000000000000
47.6645024536687103<br>
Ta 0.0000000000000000 0.0000000000000000
35.9269208936687150<br>
Ta 0.0000000000000000 0.0000000000000000
24.1893393336687126<br>
Ta 0.0000000000000000 0.0000000000000000
12.4517577736687173<br>
K_POINTS {automatic}<br>
9 9 1 1 1 1<br>
</div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000">
<div class="gmail_default">Regards,<br>
Pacome</div>
<div class="gmail_default">
<div style="font-size:12.8px"><font face="georgia, serif"
color="#073763">Ph.D. Candidate</font></div>
<div style="font-size:12.8px"><font face="georgia, serif"
color="#073763">Computational Condensed Matter Physics</font></div>
<div style="font-size:12.8px"><font face="georgia, serif"
color="#073763">University of Cape Town (UCT), South
Africa</font></div>
</div>
</div>
<div class="gmail_default"
style="font-family:monospace,monospace;font-size:small;color:#000000"><br>
</div>
</div>
<br>
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