<div dir="ltr">It's a problem coming either from your file system or from the way you manage files. I don't think it is a problem of QE</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 9, 2021 at 3:24 PM Belal Raza <<a href="mailto:braza2@mpibpc.mpg.de">braza2@mpibpc.mpg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear fellow users,<br>
<br>
I am experiencing runtime errors while running basic computations with <br>
pw.x and pp.x from the 2021 summer school (day2). PWTK and input file <br>
are provided at the end of this mail.<br>
<br>
The error message from the .out.error file reads<br>
<br>
"Error termination. Backtrace:<br>
At line 22 of file stop_pp.f90 (unit = 10, file = './silicon.wfc1')<br>
Fortran runtime error: File cannot be deleted"<br>
<br>
Same problem occured for other pw.x and pp.x calculations. In this case <br>
the file "test0" cannot be deleted. I managed to mitigate the problem by <br>
setting outdir="temp". In the current case my fix couldn't prevent the <br>
runtime error. I would be thankful for any help.<br>
<br>
Cheers,<br>
<br>
B. Raza<br>
<br>
<br>
Max-Planck-Institute for biophysical Chemistry Göttingen, Germany<br>
<br>
Department Dynamics at Surfaces<br>
<br>
<br>
<br>
<br>
------------------------------------------------------------------------<br>
<br>
------------------PWTK FILE------------------------------------<br>
<br>
------------------------------------------------------------------------<br>
<br>
load_fromPWI ../<a href="http://pw.si.scf.in" rel="noreferrer" target="_blank">pw.si.scf.in</a><br>
<br>
# please insert values as determined in the "alat" & "ecutwfc" excercises<br>
<br>
#SYSTEM {<br>
# celldm(1) = 10.2<br>
# ecutwfc = 30.0<br>
#}<br>
<br>
# please insert k-points as determined in the "kpoints" excercise<br>
# N.B. use non-shifted K_POINTS for this exercise, e.g. 6 6 6 0 0 0<br>
<br>
K_POINTS automatic {<br>
4 4 4 0 0 0<br>
}<br>
<br>
outdir temp<br>
<br>
set name Si<br>
<br>
# ------------------------------------------------------------------------<br>
# run SCF pw.x calculation<br>
#<br>
runPW pw.$<a href="http://name.scf.in" rel="noreferrer" target="_blank">name.scf.in</a><br>
<br>
# ------------------------------------------------------------------------<br>
# run calculation = 'bands' pw.x calculation<br>
#<br>
CONTROL { calculation = 'bands' }<br>
SYSTEM { nbnd = 8 }<br>
<br>
# load the K_POINTS from file<br>
import kpoint-list.pwtk<br>
<br>
runPW pw.$<a href="http://name.bands.in" rel="noreferrer" target="_blank">name.bands.in</a><br>
<br>
# ------------------------------------------------------------------------<br>
# run bands.x calculation<br>
#<br>
<br>
BANDS {<br>
filband = 'Si.bands.dat'<br>
lsym = .true.<br>
}<br>
<br>
runBANDS bands.$<a href="http://name.in" rel="noreferrer" target="_blank">name.in</a><br>
<br>
"""<br>
<br>
------------------------------------------------------------------------<br>
<br>
------------------INPUT FILE------------------------------------<br>
<br>
------------------------------------------------------------------------<br>
<br>
<br>
"""<br>
<br>
&CONTROL<br>
prefix = 'silicon',<br>
<br>
! this is a comment: you can comment out variables<br>
<br>
! if "pseudo_dir" and "outdir" are not set then pw.x will use the<br>
! values of ESPRESSO_PSEUDO and ESPRESSO_TMPDIR environmental<br>
! variables instead<br>
<br>
!pseudo_dir = ""<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 2,<br>
celldm(1) = 10.2,<br>
nat = 2,<br>
ntyp = 1,<br>
ecutwfc = 12.0,<br>
/<br>
<br>
&ELECTRONS<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
<br>
ATOMIC_POSITIONS alat<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
! this is a comment<br>
<br>
#K_POINTS tpiba<br>
# this is also a comment: next line, number of k-points<br>
# 2<br>
# 0.25 0.25 0.25 1.0<br>
# 0.25 0.25 0.75 3.0<br>
<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
<br>
"""<br>
<br>
_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>