[QE-users] Phonon calculations stopped unexpectedly

[Paolo Giannozzi]

I don't see any reproducible problem. Attached what I got on my old desktop
machine

Paolo

On Sun, Apr 14, 2019 at 4:26 PM Jibiao Li <jibiaoli at foxmail.com> wrote:

> 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 <jibiaoli at foxmail.com>, jibiao.li at hotmail.com
> <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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