[QE-users] Parallel pw.x/pp.x Fortran runtime error: File cannot be deleted

[Paolo Giannozzi]

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

On Thu, Dec 9, 2021 at 3:24 PM Belal Raza <braza2 at mpibpc.mpg.de> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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