[QE-users] Phonon calculations stopped unexpectedly

[Artur Durajski]

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: adurajski at wip.pcz.pl
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: jibiaoli at foxmail.com, jibiao.li at hotmail.com
> 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,
>  /_______________________________________________
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