Dear Jibiao, please try perform calculations with nq1 = 6, nq2 = 6, nq3 = 1, Generally k-points (for scf calculations) equal N * q-points (for phonon calculations) where N is an integer.
Best Regards, Artur -- Assistant Professor Institute of Physics Czestochowa University of Technology Ave. Armii Krajowej 19, 42-200 Czestochowa, Poland e-mail: [email protected] http://adurajski.wip.pcz.pl > Dear QE community, > I am performing phonon calculations using the QE 6.4.1(N_ab.ph.disp.inp), > but the calculations always stopped unexpectedly with the message below. > Please help me check out what's wrong with my calculations. > ... ... > Mode symmetry, C_1 (1) point group: > freq ( 1 - 1) = 54.6 [cm-1] --> A > freq ( 2 - 2) = 206.7 [cm-1] --> A > freq ( 3 - 3) = 303.1 [cm-1] --> A > freq ( 4 - 4) = 905.0 [cm-1] --> A > freq ( 5 - 5) = 935.7 [cm-1] --> A > freq ( 6 - 6) = 1021.1 [cm-1] --> A > Calculation of q = -0.0000002 0.2841911 0.0000000 > -------------------------------------------------------------------------- > > mpirun noticed that process rank 7 with PID 0 on node mu01 exited on > signal 6 (Aborted). > -------------------------------------------------------------------------- > > > > > ------------------ > Dr. Jibiao Li, Lecturer > Department of Material Science and Engineering > Yangtze Normal University > Juxian Dadao 16#, Fuling, Chongqing, China > Email: [email protected], [email protected] > Homepage: https://www.researchgate.net/profile/Jibiao_Li > > > > N_ab.scf.inp > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = '/home/jibiaoli/pseudo/' , > prefix = 'N_ab' , > verbosity = 'high' , > etot_conv_thr = 1.0D-5 , > forc_conv_thr = 1.0D-5 , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 0, > celldm(1) = 4.3308753444, > nat = 2, > ntyp = 1, > ecutwfc = 41 , > ecutrho = 410 , > occupations = 'smearing' , > degauss = 0.05D0 , > smearing = 'gaussian' , > assume_isolated = '2D' , > vdw_corr = 'grimme-d2' , > / > &ELECTRONS > electron_maxstep = 299, > conv_thr = 1.0D-11 , > mixing_beta = 0.3D0 , > diagonalization = 'david' , > / > CELL_PARAMETERS alat > 1.015779316 0.000000872 0.000000000 > -0.507888903 0.879689384 0.000000000 > 0.000000000 0.000000000 8.000000000 > ATOMIC_SPECIES > N 14.00700 N.pbe-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS angstrom > N 1.145901451 0.661593103 0.702137703 > N 0.000000000 0.000000000 0.000000000 0 0 0 > K_POINTS automatic > 12 12 1 0 0 0 > > > N_ab.ph.disp.inp > > Phonon dispersions for N_ab > &inputph > tr2_ph=1.0d-14, > prefix='N_ab', > outdir='./', > alpha_mix(1)=0.7, > fildyn='N_ab.disp.dyn', > ldisp=.true., > nq1=8, nq2=8, nq3=1, > /_______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
