Dear fellow users,
I am experiencing runtime errors while running basic computations with
pw.x and pp.x from the 2021 summer school (day2). PWTK and input file
are provided at the end of this mail.
The error message from the .out.error file reads
"Error termination. Backtrace:
At line 22 of file stop_pp.f90 (unit = 10, file = './silicon.wfc1')
Fortran runtime error: File cannot be deleted"
Same problem occured for other pw.x and pp.x calculations. In this case
the file "test0" cannot be deleted. I managed to mitigate the problem by
setting outdir="temp". In the current case my fix couldn't prevent the
runtime error. I would be thankful for any help.
Cheers,
B. Raza
Max-Planck-Institute for biophysical Chemistry Göttingen, Germany
Department Dynamics at Surfaces
------------------------------------------------------------------------
------------------PWTK FILE------------------------------------
------------------------------------------------------------------------
load_fromPWI ../pw.si.scf.in
# please insert values as determined in the "alat" & "ecutwfc" excercises
#SYSTEM {
# celldm(1) = 10.2
# ecutwfc = 30.0
#}
# please insert k-points as determined in the "kpoints" excercise
# N.B. use non-shifted K_POINTS for this exercise, e.g. 6 6 6 0 0 0
K_POINTS automatic {
4 4 4 0 0 0
}
outdir temp
set name Si
# ------------------------------------------------------------------------
# run SCF pw.x calculation
#
runPW pw.$name.scf.in
# ------------------------------------------------------------------------
# run calculation = 'bands' pw.x calculation
#
CONTROL { calculation = 'bands' }
SYSTEM { nbnd = 8 }
# load the K_POINTS from file
import kpoint-list.pwtk
runPW pw.$name.bands.in
# ------------------------------------------------------------------------
# run bands.x calculation
#
BANDS {
filband = 'Si.bands.dat'
lsym = .true.
}
runBANDS bands.$name.in
"""
------------------------------------------------------------------------
------------------INPUT FILE------------------------------------
------------------------------------------------------------------------
"""
&CONTROL
prefix = 'silicon',
! this is a comment: you can comment out variables
! if "pseudo_dir" and "outdir" are not set then pw.x will use the
! values of ESPRESSO_PSEUDO and ESPRESSO_TMPDIR environmental
! variables instead
!pseudo_dir = ""
/
&SYSTEM
ibrav = 2,
celldm(1) = 10.2,
nat = 2,
ntyp = 1,
ecutwfc = 12.0,
/
&ELECTRONS
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
! this is a comment
#K_POINTS tpiba
# this is also a comment: next line, number of k-points
# 2
# 0.25 0.25 0.25 1.0
# 0.25 0.25 0.75 3.0
K_POINTS automatic
4 4 4 1 1 1
"""
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