Dear users,
I am trying to get an STM image of a 2D monolayer using pp.x. However, I
am encountering the following error.
Error in routine punch_plot (1):
not implemented yet
I am going by the following steps to calculate the STM plot:
scf-->nscf-->pp.x
I am attaching the input files for the reference. Please let me know if
you could help me in mitigating this error.
Thank you
Sunil Choudhary
Junior Research Fellow
IIT Delhi
----start scf file----
&CONTROL
calculation='scf'
outdir='./tmp4'
prefix='Au'
restart_mode='from_scratch'
pseudo_dir='./psp'
tprnfor=.true.
tstress=.TRUE.
verbosity='high'
/
&SYSTEM
ibrav=0
nat=2
ntyp=1
ecutwfc=110
ecutrho=1100
occupations='smearing'
degauss=0.01
noncolin=.true.
lspinorb=.true.
/
&ELECTRONS
conv_thr=1.0d-6
/
&IONS
/
&CELL
/
CELL_PARAMETERS (angstrom)
4.586931847 -0.000205625 0.000000000
2.293322583 3.978429163 0.000000000
0.000000000 0.000000000 20.000000000
ATOMIC_SPECIES
Au 196.96600 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Au 2.2924845855 1.3430934941 0.0000000000
Au 4.5860366749 2.6711409360 0.0000000000
K_POINTS {automatic}
18 18 1 0 0 0
----end scf file----
----start nscf file----
&CONTROL
calculation='nscf'
outdir='./tmp4'
prefix='Au'
restart_mode='from_scratch'
pseudo_dir='./psp'
tprnfor=.true.
tstress=.TRUE.
verbosity='high'
/
&SYSTEM
ibrav=0
nat=2
ntyp=1
ecutwfc=110
ecutrho=1100
occupations='smearing'
degauss=0.01
noncolin=.true.
lspinorb=.true.
/
&ELECTRONS
conv_thr=1.0d-6
/
&IONS
/
&CELL
/
CELL_PARAMETERS (angstrom)
4.586931847 -0.000205625 0.000000000
2.293322583 3.978429163 0.000000000
0.000000000 0.000000000 20.000000000
ATOMIC_SPECIES
Au 196.96600 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Au 2.2924845855 1.3430934941 0.0000000000
Au 4.5860366749 2.6711409360 0.0000000000
K_POINTS {automatic}
20 20 1 0 0 0
----end nscf file----
----start pp.x file----
&INPUTPP
prefix='Au'
outdir='./tmp4'
filplot='stm.file'
plot_num=5
/
----end pp.x file----
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