<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>sorry I forgot to answer :-( <br>
</p>
<p>try to add nx ny and nz to the &plot namelist and have care
to run pp.x with one mpi task only. <br>
</p>
<p>Hope it solves your problem <br>
</p>
<p>Pietro <br>
</p>
<div class="moz-cite-prefix">On 20/08/20 05:11, Thanh-Nam Huynh
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOQP6dsB+QV5_7rLnUrLDVchbRQmOGGiADJJo=jf1SYCKoDaEw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<p>Dear Pietro, <br>
<br>
Thank you for response. Here is the input for the scf
calculation: <br>
<br>
&CONTROL <br>
calculation='relax', <br>
restart_mode='from_scratch', <br>
outdir='.', <br>
prefix='LVO_slab_opt', <br>
pseudo_dir='.', <br>
verbosity='low', <br>
tprnfor=.true., <br>
tstress=.true., <br>
forc_conv_thr=1d-03, <br>
nstep=100, <br>
/ <br>
<br>
&SYSTEM <br>
ibrav = 0 <br>
A = 7.80966 <br>
nat = 88 <br>
ntyp = 3 <br>
ecutwfc=50, <br>
ecutrho=500, <br>
input_dft='pbe', <br>
nspin=2, <br>
occupations='smearing', <br>
smearing='mv', <br>
degauss=0.05d0, <br>
starting_magnetization(3) = 0.5, <br>
/ <br>
<br>
&ELECTRONS <br>
conv_thr=1d-06, <br>
mixing_mode='local-TF', <br>
mixing_beta=0.3d0, <br>
/ <br>
<br>
&IONS <br>
ion_dynamics='bfgs', <br>
/ <br>
<br>
&CELL <br>
cell_dynamics='bfgs', <br>
/ <br>
<br>
CELL_PARAMETERS {alat} <br>
1.000000000000000 0.000000000000000 0.000000000000000 <br>
0.002881883671749 1.000000000000000 0.000000000000000 <br>
0.000000000000000 0.000000000000000 3.918854341930378 <br>
<br>
ATOMIC_SPECIES <br>
V 50.94150 V.pbe-spnl-kjpaw_psl.1.0.0.UPF <br>
O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF <br>
La 138.90500 La.pbe-spfn-kjpaw_psl.1.0.0.UPF <br>
<br>
ATOMIC_POSITIONS {crystal} <br>
La 0.516824000000000 0.512891000000000 0.127471000000000
0 0 0 <br>
La 0.016824000000000 0.012891000000000 0.127471000000000
0 0 0 <br>
La 0.016824000000000 0.012891000000000 0.382412000000000
0 0 0 <br>
La 0.516824000000000 0.512891000000000 0.382412000000000
0 0 0 <br>
La 0.987109000000000 0.483176000000000 0.000000000000000
1 1 1 <br>
La 0.487109000000000 0.983176000000000 0.000000000000000
1 1 1 <br>
La 0.487109000000000 0.983176000000000 0.254941000000000
0 0 0 <br>
La 0.487109000000000 0.983176000000000 0.509883000000000
1 1 1 <br>
La 0.987109000000000 0.483176000000000 0.254941000000000
0 0 0 <br>
La 0.987109000000000 0.483176000000000 0.509883000000000
1 1 1 <br>
La 0.012891000000000 0.516824000000000 0.127471000000000
0 0 0 <br>
La 0.512891000000000 0.016824000000000 0.127471000000000
0 0 0 <br>
La 0.512891000000000 0.016824000000000 0.382412000000000
0 0 0 <br>
La 0.012891000000000 0.516824000000000 0.382412000000000
0 0 0 <br>
La 0.483176000000000 0.487109000000000 0.000000000000000
1 1 1 <br>
La 0.983177000000000 0.987109000000000 0.000000000000000
1 1 1 <br>
La 0.983177000000000 0.987109000000000 0.254941000000000
0 0 0 <br>
La 0.983177000000000 0.987109000000000 0.509883000000000
1 1 1 <br>
La 0.483176000000000 0.487109000000000 0.254941000000000
0 0 0 <br>
La 0.483176000000000 0.487109000000000 0.509883000000000
1 1 1 <br>
V 0.750000000000000 0.250000000000000 0.063735000000000
1 1 1 <br>
V 0.250000000000000 0.750000000000000 0.063735000000000
1 1 1 <br>
V 0.250000000000000 0.750000000000000 0.318677000000000
0 0 0 <br>
V 0.750000000000000 0.250000000000000 0.318677000000000
0 0 0 <br>
V 0.250000000000000 0.250000000000000 0.063735000000000
1 1 1 <br>
V 0.750000000000000 0.750000000000000 0.063735000000000
1 1 1 <br>
V 0.750000000000000 0.750000000000000 0.318677000000000
0 0 0 <br>
V 0.250000000000000 0.250000000000000 0.318677000000000
0 0 0 <br>
V 0.750000000000000 0.750000000000000 0.191206000000000
0 0 0 <br>
V 0.750000000000000 0.750000000000000 0.446147000000000
1 1 1 <br>
V 0.250000000000000 0.250000000000000 0.191206000000000
0 0 0 <br>
V 0.250000000000000 0.250000000000000 0.446147000000000
1 1 1 <br>
V 0.250000000000000 0.750000000000000 0.191206000000000
0 0 0 <br>
V 0.250000000000000 0.750000000000000 0.446147000000000
1 1 1 <br>
V 0.750000000000000 0.250000000000000 0.191206000000000
0 0 0 <br>
V 0.750000000000000 0.250000000000000 0.446147000000000
1 1 1 <br>
O 0.999749000000000 0.779127000000000 0.184001000000000
0 0 0 <br>
O 0.499749000000000 0.279127000000000 0.184001000000000
0 0 0 <br>
O 0.499749000000000 0.279127000000000 0.438943000000000
1 1 1 <br>
O 0.999749000000000 0.779127000000000 0.438943000000000
1 1 1 <br>
O 0.720873000000000 0.000251000000000 0.198411000000000
0 0 0 <br>
O 0.720873000000000 0.000251000000000 0.453352000000000
1 1 1 <br>
O 0.220873000000000 0.500251000000000 0.198411000000000
0 0 0 <br>
O 0.220873000000000 0.500251000000000 0.453352000000000
1 1 1 <br>
O 0.779127000000000 0.499749000000000 0.070940000000000
1 1 1 <br>
O 0.279127000000000 0.999749000000000 0.070940000000000
1 1 1 <br>
O 0.279127000000000 0.999749000000000 0.325881000000000
0 0 0 <br>
O 0.779127000000000 0.499749000000000 0.325881000000000
0 0 0 <br>
O 0.000251000000000 0.220873000000000 0.056531000000000
1 1 1 <br>
O 0.500251000000000 0.720873000000000 0.056531000000000
1 1 1 <br>
O 0.500251000000000 0.720873000000000 0.311472000000000
0 0 0 <br>
O 0.000251000000000 0.220873000000000 0.311472000000000
0 0 0 <br>
O 0.500251000000000 0.720873000000000 0.198411000000000
0 0 0 <br>
O 0.500251000000000 0.720873000000000 0.453352000000000
1 1 1 <br>
O 0.000251000000000 0.220873000000000 0.198411000000000
0 0 0 <br>
O 0.000251000000000 0.220873000000000 0.453352000000000
1 1 1 <br>
O 0.779127000000000 0.499749000000000 0.184001000000000
0 0 0 <br>
O 0.279127000000000 0.999749000000000 0.184001000000000
0 0 0 <br>
O 0.279127000000000 0.999749000000000 0.438943000000000
1 1 1 <br>
O 0.779127000000000 0.499749000000000 0.438943000000000
1 1 1 <br>
O 0.220873000000000 0.500251000000000 0.056531000000000
1 1 1 <br>
O 0.720873000000000 0.000251000000000 0.056531000000000
1 1 1 <br>
O 0.720873000000000 0.000251000000000 0.311472000000000
0 0 0 <br>
O 0.220873000000000 0.500251000000000 0.311472000000000
0 0 0 <br>
O 0.999749000000000 0.779127000000000 0.070940000000000
1 1 1 <br>
O 0.499749000000000 0.279127000000000 0.070940000000000
1 1 1 <br>
O 0.499749000000000 0.279127000000000 0.325881000000000
0 0 0 <br>
O 0.999749000000000 0.779127000000000 0.325881000000000
0 0 0 <br>
O 0.779371000000000 0.725663000000000 0.000000000000000
1 1 1 <br>
O 0.279371000000000 0.225663000000000 0.000000000000000
1 1 1 <br>
O 0.279371000000000 0.225663000000000 0.254941000000000
0 0 0 <br>
O 0.279371000000000 0.225663000000000 0.509883000000000
1 1 1 <br>
O 0.779371000000000 0.725663000000000 0.254941000000000
0 0 0 <br>
O 0.779371000000000 0.725663000000000 0.509883000000000
1 1 1 <br>
O 0.274337000000000 0.720629000000000 0.127471000000000
0 0 0 <br>
O 0.774337000000000 0.220629000000000 0.127471000000000
0 0 0 <br>
O 0.774337000000000 0.220629000000000 0.382412000000000
0 0 0 <br>
O 0.274337000000000 0.720629000000000 0.382412000000000
0 0 0 <br>
O 0.725663000000000 0.279371000000000 0.000000000000000
1 1 1 <br>
O 0.225663000000000 0.779371000000000 0.000000000000000
1 1 1 <br>
O 0.225663000000000 0.779371000000000 0.254941000000000
0 0 0 <br>
O 0.225663000000000 0.779371000000000 0.509883000000000
1 1 1 <br>
O 0.725663000000000 0.279371000000000 0.254941000000000
0 0 0 <br>
O 0.725663000000000 0.279371000000000 0.509883000000000
1 1 1 <br>
O 0.220629000000000 0.274337000000000 0.127471000000000
0 0 0 <br>
O 0.720629000000000 0.774337000000000 0.127471000000000
0 0 0 <br>
O 0.720629000000000 0.774337000000000 0.382412000000000
0 0 0 <br>
O 0.220629000000000 0.274337000000000 0.382412000000000
0 0 0 <br>
<br>
K_POINTS {automatic} <br>
6 6 1 0 0 0 <br>
<br>
And this is the pp.x input file: <br>
<br>
&INPUTPP <br>
outdir='.', <br>
prefix='LVO_slab_opt', <br>
plot_num=11, <br>
filplot='LaO_9layer_15vac.pot', <br>
/ <br>
<br>
&PLOT <br>
iflag=3, <br>
output_format=3, <br>
/ <br>
<br>
Please have a look. <br>
<br>
Regards, <br>
Thanh-Nam</p>
<p>-- <br>
</p>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">
<div dir="ltr"><font size="2"><b>Huynh
Thanh-Nam</b></font><br>
</div>
</div>
<div style="font-size:small"><font size="2">Department
of Materials Science and Engineering,
Chungnam National University</font></div>
<div>Yuseong-gu, Daejeon 34134, Korea<br>
</div>
<div style="font-size:small"><font size="2">Tel:
(+82) 010 5719 1521</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>