[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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