On Tue, Sep 14, 2021 at 12:09 PM LEUNG Clarence <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) > users mailing list 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
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