[QE-users] error in pw.x

LEUNG Clarence liangxy123 at hotmail.com
Wed Sep 15 05:57:31 CEST 2021


Many thanks.

From: Paolo Giannozzi<mailto:p.giannozzi at gmail.com>
Sent: Wednesday, September 15, 2021 3:18 AM
To: Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] error in pw.x

On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence <liangxy123 at hotmail.com<mailto:liangxy123 at hotmail.com>> wrote:

There is an error in pw.x as
     Error in routine  fft_type_set (6):
  there are processes with no planes. Use pencil decomposition (-pd .true.)

it's not an error but a sign of bad parallelization: too many MPI processors are used

Paolo


my input file is a two layer graphite with 100 atoms

&CONTROL
  calculation='vc-relax',
  prefix='gp',
  etot_conv_thr = 3.5D-7 ,
  forc_conv_thr = 2.0D-4 ,
/

&SYSTEM
  ibrav=4,
  celldm(1)=23.2549696889d0, celldm(3)=0.5451812124d0,
  nat=100,
  ntyp=1,
  ecutwfc=50,
  ecutrho=500,
  input_dft='PBE',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.01 ,
  vdw_corr = 'DFT-D3' ,
  nspin = 2 ,
  starting_magnetization(1) = 0.5 ,
/
&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
  mixing_mode ='local-TF',
  electron_maxstep = 100 ,
  scf_must_converge = .false. ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
  C 95.940000d0 C.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
   C   0.0000000000d0   0.0000000000d0   0.2500000000d0
   C   0.0000000000d0   0.2000000000d0   0.2500000000d0
   C   0.0000000000d0   0.4000000000d0   0.2500000000d0
   C   0.0000000000d0   0.6000000000d0   0.2500000000d0
   C   0.0000000000d0   0.8000000000d0   0.2500000000d0
  C   0.2000000000d0   0.0000000000d0   0.2500000000d0
   C   0.2000000000d0   0.2000000000d0   0.2500000000d0
   C   0.2000000000d0   0.4000000000d0   0.2500000000d0
   C   0.2000000000d0   0.6000000000d0   0.2500000000d0
   C   0.2000000000d0   0.8000000000d0   0.2500000000d0
   C   0.4000000000d0   0.0000000000d0   0.2500000000d0
   C   0.4000000000d0   0.2000000000d0   0.2500000000d0
   C   0.4000000000d0   0.4000000000d0   0.2500000000d0
   C   0.4000000000d0   0.6000000000d0   0.2500000000d0
   C   0.4000000000d0   0.8000000000d0   0.2500000000d0
   C   0.6000000000d0   0.0000000000d0   0.2500000000d0
   C   0.6000000000d0   0.2000000000d0   0.2500000000d0
   C   0.6000000000d0   0.4000000000d0   0.2500000000d0
   C   0.6000000000d0   0.6000000000d0   0.2500000000d0
   C   0.6000000000d0   0.8000000000d0   0.2500000000d0
   C   0.8000000000d0   0.0000000000d0   0.2500000000d0
   C   0.8000000000d0   0.2000000000d0   0.2500000000d0
   C   0.8000000000d0   0.4000000000d0   0.2500000000d0
   C   0.8000000000d0   0.6000000000d0   0.2500000000d0
   C   0.8000000000d0   0.8000000000d0   0.2500000000d0
   C   0.0000000000d0   0.0000000000d0   0.7500000000d0
   C   0.0000000000d0   0.2000000000d0   0.7500000000d0
   C   0.0000000000d0   0.4000000000d0   0.7500000000d0
   C   0.0000000000d0   0.6000000000d0   0.7500000000d0
   C   0.0000000000d0   0.8000000000d0   0.7500000000d0
   C   0.2000000000d0   0.0000000000d0   0.7500000000d0
   C   0.2000000000d0   0.2000000000d0   0.7500000000d0
   C   0.2000000000d0   0.4000000000d0   0.7500000000d0
   C   0.2000000000d0   0.6000000000d0   0.7500000000d0
   C   0.2000000000d0   0.8000000000d0   0.7500000000d0
   C   0.4000000000d0   0.0000000000d0   0.7500000000d0
   C   0.4000000000d0   0.2000000000d0   0.7500000000d0
   C   0.4000000000d0   0.4000000000d0   0.7500000000d0
   C   0.4000000000d0   0.6000000000d0   0.7500000000d0
   C   0.4000000000d0   0.8000000000d0   0.7500000000d0
   C   0.6000000000d0   0.0000000000d0   0.7500000000d0
   C   0.6000000000d0   0.2000000000d0   0.7500000000d0
   C   0.6000000000d0   0.4000000000d0   0.7500000000d0
   C   0.6000000000d0   0.6000000000d0   0.7500000000d0
   C   0.6000000000d0   0.8000000000d0   0.7500000000d0
   C   0.8000000000d0   0.0000000000d0   0.7500000000d0
   C   0.8000000000d0   0.2000000000d0   0.7500000000d0
   C   0.8000000000d0   0.4000000000d0   0.7500000000d0
   C   0.8000000000d0   0.6000000000d0   0.7500000000d0
   C   0.8000000000d0   0.8000000000d0   0.7500000000d0
   C   0.0666666667d0   0.1333333333d0   0.2500000000d0
   C   0.0666666667d0   0.3333333333d0   0.2500000000d0
   C   0.0666666667d0   0.5333333333d0   0.2500000000d0
   C   0.0666666667d0   0.7333333333d0   0.2500000000d0
   C   0.0666666667d0   0.9333333333d0   0.2500000000d0
   C   0.2666666667d0   0.1333333333d0   0.2500000000d0
   C   0.2666666667d0   0.3333333333d0   0.2500000000d0
   C   0.2666666667d0   0.5333333333d0   0.2500000000d0
   C   0.2666666667d0   0.7333333333d0   0.2500000000d0
   C   0.2666666667d0   0.9333333333d0   0.2500000000d0
   C   0.4666666667d0   0.1333333333d0   0.2500000000d0
   C   0.4666666667d0   0.3333333333d0   0.2500000000d0
   C   0.4666666667d0   0.5333333333d0   0.2500000000d0
   C   0.4666666667d0   0.7333333333d0   0.2500000000d0
   C   0.4666666667d0   0.9333333333d0   0.2500000000d0
   C   0.6666666667d0   0.1333333333d0   0.2500000000d0
   C   0.6666666667d0   0.3333333333d0   0.2500000000d0
   C   0.6666666667d0   0.5333333333d0   0.2500000000d0
   C   0.6666666667d0   0.7333333333d0   0.2500000000d0
   C   0.6666666667d0   0.9333333333d0   0.2500000000d0
   C   0.8666666667d0   0.1333333333d0   0.2500000000d0
   C   0.8666666667d0   0.3333333333d0   0.2500000000d0
   C   0.8666666667d0   0.5333333333d0   0.2500000000d0
   C   0.8666666667d0   0.7333333333d0   0.2500000000d0
   C   0.8666666667d0   0.9333333333d0   0.2500000000d0
   C   0.1333333333d0   0.0666666667d0   0.7500000000d0
   C   0.1333333333d0   0.2666666667d0   0.7500000000d0
   C   0.1333333333d0   0.4666666667d0   0.7500000000d0
   C   0.1333333333d0   0.6666666667d0   0.7500000000d0
   C   0.1333333333d0   0.8666666667d0   0.7500000000d0
   C   0.3333333333d0   0.0666666667d0   0.7500000000d0
   C   0.3333333333d0   0.2666666667d0   0.7500000000d0
   C   0.3333333333d0   0.4666666667d0   0.7500000000d0
   C   0.3333333333d0   0.6666666667d0   0.7500000000d0
   C   0.3333333333d0   0.8666666667d0   0.7500000000d0
   C   0.5333333333d0   0.0666666667d0   0.7500000000d0
   C   0.5333333333d0   0.2666666667d0   0.7500000000d0
   C   0.5333333333d0   0.4666666667d0   0.7500000000d0
   C   0.5333333333d0   0.6666666667d0   0.7500000000d0
   C   0.5333333333d0   0.8666666667d0   0.7500000000d0
   C   0.7333333333d0   0.0666666667d0   0.7500000000d0
   C   0.7333333333d0   0.2666666667d0   0.7500000000d0
   C   0.7333333333d0   0.4666666667d0   0.7500000000d0
   C   0.7333333333d0   0.6666666667d0   0.7500000000d0
   C   0.7333333333d0   0.8666666667d0   0.7500000000d0
   C   0.9333333333d0   0.0666666667d0   0.7500000000d0
   C   0.9333333333d0   0.2666666667d0   0.7500000000d0
   C   0.9333333333d0   0.4666666667d0   0.7500000000d0
   C   0.9333333333d0   0.6666666667d0   0.7500000000d0
   C   0.9333333333d0   0.8666666667d0   0.7500000000d0

K_POINTS {automatic}
  6 6 2 0 0 0

Running on a node with 96 threads and 128G RAM.


Thanks!
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
The University of  Hong Kong

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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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