[QE-users] Error while calculating STM image and from pp.x

sunilch.cstaff sunilch.cstaff at iitd.ac.in
Wed May 10 19:59:56 CEST 2023


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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