[QE-users] users Digest, Vol 230, Issue 2

[Robinson Juma Musembi]

Dear Smarak Rath
Reduce the number of mpi processes say if you were using mpirun -np 48
dos.x -i dos.in -o dos.out then use fewer mpi processes example mpirun -np
12 dos.x -i dos.in -o dos.out; or use the pencil decomposition as
advised mpirun
-np 48 dos.x -pd .true. -i dos.in -o dos.out

*Prof. Robinson J.  Musembi*
Group PI | Computational Materials Physics
University Of Nairobi | P.O. Box 30197, Nairobi 00100, Kenya
Home | P.O. Box 24026 GPO Nairobi 00100
Mobile: +254 725220788 | Email: musembirrj at uonbi.ac.ke
<E.Cheruiyot at elar.co.ke>
Website: <http://www.elar.co.ke/> | X: @rjmsensei | *www.*
linkedin.com/in/prof-r-musembi-b366a516/


On Tue, Sep 8, 2026 at 1:00 PM <users-request at lists.quantum-espresso.org>
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>    1. Error in DOS calculation (Smarak Rath mm18d201)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 7 Sep 2026 17:33:39 +0200
> From: Smarak Rath mm18d201 <mm18d201 at smail.iitm.ac.in>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Error in DOS calculation
> Message-ID:
>         <CA+4SUFF0uHV10Y1FvoZQgpfSMHDP8mOuHST2XxJUULZ=
> xri2Tw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Friends
> I successfully completed scf and nscf calculations for my system. But when
> I do the DOS calculation using dos.x, I get the following error:
>
>      Error in routine  fft_type_set (6):
>   there are processes with no planes. Use pencil decomposition (-pd .true.)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  fft_type_set (6):
>   there are processes with no planes. Use pencil decomposition (-pd .true.)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  fft_type_set (6):
>   there are processes with no planes. Use pencil decomposition (-pd .true.)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> This is my nscf file:
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> *&CONTROL  calculation = 'nscf'  restart_mode = 'from_scratch'  outdir =
> './out/'  prefix = 'het2'  pseudo_dir = './pseudo/'  tprnfor = .false.
> tstress = .false.  wf_collect = .true.  max_seconds = 86400  verbosity =
> 'high'/&SYSTEM  ibrav = 0  ntyp = 3  nat = 6  ecutwfc = 100  ecutrho = 800
> ecutfock = 150  nbnd = 120  occupations = 'tetrahedra'  input_dft    =
> 'gaupbe'  nqx1         = 4  nqx2         = 4  nqx3         = 4
> x_gamma_extrapolation = .false.  force_symmorphic = .true./&ELECTRONS
> conv_thr = 1e-8  mixing_beta = 0.4/ATOMIC_SPECIESMo      95.95
>  Mo.pbe-spn-rrkjus_psl.1.0.0.UPFS       32.065
> S.pbe-n-rrkjus_psl.1.0.0.UPFSn      118.71 Sn.pbe-dn-rrkjus_psl.1.0.0.UPF*
>
>
> This is my dos.in file:
>
> &DOS
>   prefix = 'het2'
>   outdir = './out/'
>   Emin = -70.0
>   Emax = 30.0
>   DeltaE = 0.01
>   fildos = 'het2.dos'
> /
>
>
> Can anyone tell me what might have gone wrong?
>
> Regards
> Smarak Rath
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