<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>