[QE-users] error in pw.x
Paolo Giannozzi
p.giannozzi at gmail.com
Tue Sep 14 21:17:17 CEST 2021
On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence <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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> users mailing list users at lists.quantum-espresso.org
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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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