Many thanks. From: Paolo Giannozzi<mailto:p.gianno...@gmail.com> Sent: Wednesday, September 15, 2021 3:18 AM To: Quantum ESPRESSO users Forum<mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] error in pw.x
On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence <liangxy...@hotmail.com<mailto:liangxy...@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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users