[Pw_forum] How to deal with the error (bad termination exit code: 9) in phonon calculation?

liyincumt at gmail.com liyincumt at gmail.com
Thu May 28 09:44:09 CEST 2015


Dear QE developers,
I am trying to calculate the IR spectrum of a compound. First, I run ‘relax’ calculation and got a successful convergence. After that, I started a phonon calculation. I always got the error (bad termination exit code: 9). What does this “9” mean? How could I deal with it?
Thanks a lot in advance!

Below are my input files.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
&CONTROL
                       title = 'data_7107445-arginine' ,
                 calculation = 'relax' ,
                      outdir = '/home/calc/pwscf_calc' ,
                      wfcdir = '/home/calc/pwscf_calc' ,
                  pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,
                      prefix = 'data_7107445-arginine' ,
               etot_conv_thr = 5.0d-7 ,
               forc_conv_thr = 5.0d-4 ,
 /
 &SYSTEM
                       ibrav = -12,
                   celldm(1) = 18.437112,
                   celldm(2) = 1.64229,
                   celldm(3) = 0.571978,
                   celldm(5) = -0.1391731,
                         nat = 52,
                        ntyp = 4,
                     ecutwfc = 60 ,
                     ecutrho = 600 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    H    1.00794  H.pbe-rrkjus.UPF
    C   12.01070  C.pbe-rrkjus.UPF
    N   14.00670  N.pbe-rrkjus.UPF
    O   15.99940  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
    O      0.006300000    0.868200000   -0.013020000   
    O      0.227050000    0.848140000    0.009000000   
    C      0.113660000    0.830180000    0.075430000   
    N     -0.033250000    0.760590000    0.333950000   
    H     -0.054180000    0.815120000    0.399610000   
    H     -0.037610000    0.717490000    0.457260000   
    H      0.174350000    0.773830000    0.406070000   
    C      0.106340000    0.762260000    0.263410000   
    H      0.213720000    0.684400000    0.060870000   
    H      0.164840000    0.638380000    0.288880000   
    C      0.137820000    0.678170000    0.157380000   
    H     -0.057580000    0.626040000    0.098650000   
    H     -0.031440000    0.691400000   -0.106990000   
    C      0.009770000    0.646120000   -0.002820000   
    C      0.050230000    0.574960000   -0.158890000   
    H      0.112570000    0.595930000   -0.268380000   
    H      0.097240000    0.531350000   -0.055010000   
    N     -0.075080000    0.540090000   -0.301670000   
    H     -0.166460000    0.552870000   -0.257220000   
    C     -0.064600000    0.493230000   -0.493500000   
    N      0.058320000    0.475550000   -0.553220000   
    H      0.142080000    0.497130000   -0.455420000   
    H      0.065820000    0.440830000   -0.695370000   
    N     -0.177240000    0.464120000   -0.625370000   
    H     -0.268580000    0.477200000   -0.581240000   
    H     -0.169570000    0.429410000   -0.767470000   
    O      0.463600000   -0.043890000    0.555130000   
    O      0.676180000   -0.009900000    0.529510000   
    C      0.549490000   -0.001970000    0.458450000   
    N      0.351640000    0.045210000    0.173950000   
    H      0.337800000   -0.009980000    0.098730000   
    H      0.317190000    0.088270000    0.055990000   
    H      0.551850000    0.048920000    0.119150000   
    C      0.499980000    0.058530000    0.254810000   
    H      0.616920000    0.152610000    0.434850000   
    H      0.513740000    0.185840000    0.206620000   
    C      0.523500000    0.147600000    0.345010000   
    H      0.326790000    0.177670000    0.413310000   
    H      0.412360000    0.124580000    0.626920000   
    C      0.417650000    0.169790000    0.510300000   
    C      0.461390000    0.250030000    0.645100000   
    H      0.550340000    0.241340000    0.747570000    
    H      0.470870000    0.294590000    0.528260000   
    N      0.356090000    0.273940000    0.797270000   
    H      0.266500000    0.245270000    0.778340000   
    C      0.384690000    0.331760000    0.966840000   
    N      0.285130000    0.362190000    1.078710000   
    H      0.189970000    0.342050000    1.036490000   
    H      0.306350000    0.404930000    1.204040000   
    N      0.512780000    0.359050000    1.024210000   
    H      0.586910000    0.336560000    0.941400000    
    H      0.533710000    0.401790000    1.149600000   
K_POINTS automatic
  1 1 2   0 0 0
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
normal modes for 7107445-arginine
 &inputph
  recover=.true.,
  prefix='data_7107445-arginine',
  epsil=.true.,
  fildyn='dmat.arginine',
  tr2_ph=1.0d-14,
  amass(1)=1.00794,
  amass(2)=12.01070,
  amass(3)=14.00670,
  amass(4)=15.99940,
  outdir='/home/calc/pwscf_calc/relax/60-1,1,2'
 /
0.0   0.0 0.0

$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
 
   .....
     Atomic displacements:
     There are 156 irreducible representations
 
     Representation     1      1 modes -A  To be done
 
     Representation     2      1 modes -A  To be done
 
     Representation     3      1 modes -A  To be done
 
     Representation     4      1 modes -A  To be done
 
     Representation     5      1 modes -A  To be done
 
     Representation     6      1 modes -A  To be done
 
     Representation     7      1 modes -A  To be done
 
     Representation     8      1 modes -A  To be done
 
     Representation     9      1 modes -A  To be done
 
     Representation    10      1 modes -A  To be done
 
     Representation    11      1 modes -A  To be done
 
     Representation    12      1 modes -A  To be done
 
     Representation    13      1 modes -A  To be done
 
     Representation    14      1 modes -A  To be done
 
     Representation    15      1 modes -A  To be done
 
     Representation    16      1 modes -A  To be done
 
     Representation    17      1 modes -A  To be done
 
     Representation    18      1 modes -A  To be done
 
     Representation    19      1 modes -A  To be done
 
     Representation    20      1 modes -A  To be done
 
     Representation    21      1 modes -A  To be done
 
     Representation    22      1 modes -A  To be done
 
     Representation    23      1 modes -A  To be done
 
     Representation    24      1 modes -A  To be done
 
     Representation    25      1 modes -A  To be done
 
     Representation    26      1 modes -A  To be done
 
     Representation    27      1 modes -A  To be done
 
     Representation    28      1 modes -A  To be done
 
     Representation    29      1 modes -A  To be done
 
     Representation    30      1 modes -A  To be done
 
     Representation    31      1 modes -A  To be done
 
     Representation    32      1 modes -A  To be done
 
     Representation    33      1 modes -A  To be done
 
     Representation    34      1 modes -A  To be done
 
     Representation    35      1 modes -A  To be done
 
     Representation    36      1 modes -A  To be done
 
     Representation    37      1 modes -A  To be done
 
     Representation    38      1 modes -A  To be done
 
     Representation    39      1 modes -A  To be done
 
     Representation    40      1 modes -A  To be done
 
     Representation    41      1 modes -A  To be done
 
     Representation    42      1 modes -A  To be done
 
     Representation    43      1 modes -A  To be done
 
     Representation    44      1 modes -A  To be done
 
     Representation    45      1 modes -A  To be done
 
     Representation    46      1 modes -A  To be done
 
     Representation    47      1 modes -A  To be done
 
     Representation    48      1 modes -A  To be done
 
     Representation    49      1 modes -A  To be done
 
     Representation    50      1 modes -A  To be done
 
     Representation    51      1 modes -A  To be done
 
     Representation    52      1 modes -A  To be done
 
     Representation    53      1 modes -A  To be done
 
     Representation    54      1 modes -A  To be done
 
     Representation    55      1 modes -A  To be done
 
     Representation    56      1 modes -A  To be done
 
     Representation    57      1 modes -A  To be done
 
     Representation    58      1 modes -A  To be done
 
     Representation    59      1 modes -A  To be done
 
     Representation    60      1 modes -A  To be done
 
     Representation    61      1 modes -A  To be done
 
     Representation    62      1 modes -A  To be done
 
     Representation    63      1 modes -A  To be done
 
     Representation    64      1 modes -A  To be done
 
     Representation    65      1 modes -A  To be done
 
     Representation    66      1 modes -A  To be done
 
     Representation    67      1 modes -A  To be done
 
     Representation    68      1 modes -A  To be done
 
     Representation    69      1 modes -A  To be done
 
     Representation    70      1 modes -A  To be done
 
     Representation    71      1 modes -A  To be done
 
     Representation    72      1 modes -A  To be done
 
     Representation    73      1 modes -A  To be done
 
     Representation    74      1 modes -A  To be done
 
     Representation    75      1 modes -A  To be done
 
     Representation    76      1 modes -A  To be done
 
     Representation    77      1 modes -A  To be done
 
     Representation    78      1 modes -A  To be done
 
     Representation    79      1 modes -A  To be done
 
     Representation    80      1 modes -A  To be done
 
     Representation    81      1 modes -A  To be done
 
     Representation    82      1 modes -A  To be done
 
     Representation    83      1 modes -A  To be done
 
     Representation    84      1 modes -A  To be done
 
     Representation    85      1 modes -A  To be done
 
     Representation    86      1 modes -A  To be done
 
     Representation    87      1 modes -A  To be done
 
     Representation    88      1 modes -A  To be done
 
     Representation    89      1 modes -A  To be done
 
     Representation    90      1 modes -A  To be done
 
     Representation    91      1 modes -A  To be done
 
     Representation    92      1 modes -A  To be done
 
     Representation    93      1 modes -A  To be done
 
     Representation    94      1 modes -A  To be done
 
     Representation    95      1 modes -A  To be done
 
     Representation    96      1 modes -A  To be done
 
     Representation    97      1 modes -A  To be done
 
     Representation    98      1 modes -A  To be done
 
     Representation    99      1 modes -A  To be done
 
     Representation   100      1 modes -A  To be done
 
     Representation   101      1 modes -A  To be done
 
     Representation   102      1 modes -A  To be done
 
     Representation   103      1 modes -A  To be done
 
     Representation   104      1 modes -A  To be done
 
     Representation   105      1 modes -A  To be done
 
     Representation   106      1 modes -A  To be done
 
     Representation   107      1 modes -A  To be done
 
     Representation   108      1 modes -A  To be done
 
     Representation   109      1 modes -A  To be done
 
     Representation   110      1 modes -A  To be done
 
     Representation   111      1 modes -A  To be done
 
     Representation   112      1 modes -A  To be done
 
     Representation   113      1 modes -A  To be done
 
     Representation   114      1 modes -A  To be done
 
     Representation   115      1 modes -A  To be done
 
     Representation   116      1 modes -A  To be done
 
     Representation   117      1 modes -A  To be done
 
     Representation   118      1 modes -A  To be done
 
     Representation   119      1 modes -A  To be done
 
     Representation   120      1 modes -A  To be done
 
     Representation   121      1 modes -A  To be done
 
     Representation   122      1 modes -A  To be done
 
     Representation   123      1 modes -A  To be done
 
     Representation   124      1 modes -A  To be done
 
     Representation   125      1 modes -A  To be done
 
     Representation   126      1 modes -A  To be done
 
     Representation   127      1 modes -A  To be done
 
     Representation   128      1 modes -A  To be done
 
     Representation   129      1 modes -A  To be done
 
     Representation   130      1 modes -A  To be done
 
     Representation   131      1 modes -A  To be done
 
     Representation   132      1 modes -A  To be done
 
     Representation   133      1 modes -A  To be done
 
     Representation   134      1 modes -A  To be done
 
     Representation   135      1 modes -A  To be done
 
     Representation   136      1 modes -A  To be done
 
     Representation   137      1 modes -A  To be done
 
     Representation   138      1 modes -A  To be done
 
     Representation   139      1 modes -A  To be done
 
     Representation   140      1 modes -A  To be done
 
     Representation   141      1 modes -A  To be done
 
     Representation   142      1 modes -A  To be done
 
     Representation   143      1 modes -A  To be done
 
     Representation   144      1 modes -A  To be done
 
     Representation   145      1 modes -A  To be done
 
     Representation   146      1 modes -A  To be done
 
     Representation   147      1 modes -A  To be done
 
     Representation   148      1 modes -A  To be done
 
     Representation   149      1 modes -A  To be done
 
     Representation   150      1 modes -A  To be done
 
     Representation   151      1 modes -A  To be done
 
     Representation   152      1 modes -A  To be done
 
     Representation   153      1 modes -A  To be done
 
     Representation   154      1 modes -A  To be done
 
     Representation   155      1 modes -A  To be done
 
     Representation   156      1 modes -A  To be done
 
 
 
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions




Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150528/06e8ae0a/attachment.html>


More information about the users mailing list