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