[Pw_forum] Negative phonon frequencies at gamma point

Pablo García Risueño garcia.risueno at gmail.com
Fri Apr 14 15:47:49 CEST 2017


Dear Espresso community

I come to you because I find a problem that I cannot solve. I am running
phonon calculations in different Si-H clusters. Some of them (the smallest
ones) work well, but for the rest I always find negative frequencies beyond
the 6th frequency (at q=0, I deal with isolated systems).

I obtain very nice relaxations (e.g. <<  Total force =     0.000093 >>) but
ph.x gives some negative frequencies beyond the 6th one:

     freq (    6) =      -2.042467 [THz] =     -68.129354 [cm-1]
     freq (    7) =      -2.040393 [THz] =     -68.060182 [cm-1]
     freq (    8) =      -2.040381 [THz] =     -68.059778 [cm-1]
     freq (    9) =       0.396144 [THz] =      13.213941 [cm-1]

When I run dynmat.x, the results get worse instead of improving:

  10   -134.72   -4.0388    0.0499
   11   -134.72   -4.0388    0.0499
   12    -77.44   -2.3217    0.0000
   13    -77.44   -2.3217    0.0000
   14    -76.18   -2.2838    0.0000
   15    -76.18   -2.2838    0.0000
   16    -76.18   -2.2838    0.0000
   17    -71.69   -2.1492    0.0201
   18    -71.69   -2.1492    0.0201
   19    -71.69   -2.1492    0.0201
   20    -58.72   -1.7604    0.0000
   21    -52.87   -1.5849    0.0000
   22    -45.50   -1.3642    0.0000
   23    -45.50   -1.3642    0.0000
   24    -45.50   -1.3642    0.0000
   25    -38.77   -1.1622    0.0000
   26    -38.77   -1.1622    0.0000
   27      2.10    0.0628    0.0103
   28      2.10    0.0628    0.0103
   29      2.10    0.0628    0.0103
   30     31.92    0.9568    0.0000


I have tried many recommendations that I found at the forum (increase the
box size, reduce the conv_thr, try other pseudopotentials...) but
everything failed. Could you give me a clue on how this problem could be
solved? I am attaching a document with the input files and part of the
output informations.

Thank you very much. Best regards.

-- 
--

Dr. Pablo García Risueño

Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg

Tel. +49 040 42 83 84 82 7
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170414/971dfe86/attachment.html>
-------------- next part --------------
EXECUTION FILE:

mpirun -np 32 /home/QE_files/pw.x < inputfiles/geomopt.in > outputfiles/out_geomopt.out  
mpirun -np 32 /home/QE_files/pw.x < scf.in > outputfiles/out_scf0.out
mpirun -np 32 /home/QE_files/ph.x < inputfiles/dyneq.in > outputfiles/out_dyneq.out
mpirun -np 32 /home/QE_files/dynmat.x < dynmat.in > outputfiles/out_dynmat.out


=========================================================================================
=========================================================================================


INPUT FILES:

geomopt.in:

&CONTROL
    calculation = 'relax' ,
    restart_mode = 'from_scratch',
    prefix='',
    outdir = './',
    pseudo_dir = '/home/risueno/CalcsPengProject/QE_files/PP/' ,
    forc_conv_thr = 1.0D-15 ,
    etot_conv_thr = 1.0D-16 ,
 /

&system
    ibrav = 0, a=29,  
    nat= 119, ntyp= 2,
    ecutwfc = 30d0,
    nbnd = 220, 
/

&electrons
    conv_thr = 1.0e-18,
    electron_maxstep=150,
    mixing_beta = 0.7,
    mixing_mode = 'plain',
    diagonalization = 'david'
/

&IONS
/

ATOMIC_SPECIES
Si  28.085       Si.pbe-hgh.UPF  
H   1.007825035  H.pbe-hgh.UPF 


ATOMIC_POSITIONS {angstrom}
Si      -1.338835603  -4.029777859  -1.338835603
Si      -4.029777859  -1.338835603  -1.338835603
Si      -1.338835603  -1.338835603  -4.029777859
Si       1.365408625  -4.049931193  -4.049931193
Si       4.049931193  -4.049931193  -1.365408625
Si       1.353136454  -1.353136454  -1.353136454
Si       4.049931193  -1.365408625  -4.049931193
Si      -4.049931193   1.365408625  -4.049931193
Si      -1.353136454   1.353136454  -1.353136454
Si      -4.049931193   4.049931193  -1.365408625
Si      -1.365408625   4.049931193  -4.049931193
Si       1.338835603   1.338835603  -4.029777859
Si       4.029777859   1.338835603  -1.338835603
Si       1.338835603   4.029777859  -1.338835603
Si      -4.049931193  -4.049931193   1.365408625
Si      -1.365408625  -4.049931193   4.049931193
Si      -4.049931193  -1.365408625   4.049931193
Si      -1.353136454  -1.353136454   1.353136454
Si       1.338835603  -4.029777859   1.338835603
Si       1.338835603  -1.338835603   4.029777859
Si       4.029777859  -1.338835603   1.338835603
Si      -4.029777859   1.338835603   1.338835603
Si      -1.338835603   1.338835603   4.029777859
Si      -1.338835603   4.029777859   1.338835603
Si       1.353136454   1.353136454   1.353136454
Si       4.049931193   1.365408625   4.049931193
Si       1.365408625   4.049931193   4.049931193
Si       4.049931193   4.049931193   1.365408625
Si       0.010049433  -2.704252476  -2.704252476
Si      -2.704252476   0.010049433  -2.704252476
Si      -0.010049433   2.704252476  -2.704252476
Si       2.704252476  -0.010049433  -2.704252476
Si       0.000000000   0.000000000  -5.375747359
Si      -2.704252476  -2.704252476   0.010049433
Si      -0.010049433  -2.704252476   2.704252476
Si       2.704252476  -2.704252476  -0.010049433
Si       0.000000000  -5.375747359   0.000000000
Si      -2.704252476  -0.010049433   2.704252476
Si      -2.704252476   2.704252476  -0.010049433
Si      -5.375747359   0.000000000  -0.000000000
Si       0.010049433   2.704252476   2.704252476
Si       2.704252476   0.010049433   2.704252476
Si       2.704252476   2.704252476   0.010049433
Si       0.000000000  -0.000000000   0.000000000
Si       5.375747359  -0.000000000  -0.000000000
Si       0.000000000   5.375747359  -0.000000000
Si       0.000000000   0.000000000   5.375747359
Si       2.865812804  -5.385943854  -2.865812804
Si       2.865812804  -2.865812804  -5.385943854
Si       5.385943854  -2.865812804  -2.865812804
Si      -5.385943854   2.865812804  -2.865812804
Si      -2.865812804   2.865812804  -5.385943854
Si      -2.865812804   5.385943854  -2.865812804
Si      -5.385943854  -2.865812804   2.865812804
Si      -2.865812804  -5.385943854   2.865812804
Si       5.385943854   2.865812804   2.865812804
Si       2.865812804   5.385943854   2.865812804
Si      -2.865812804  -2.865812804   5.385943854
Si       2.865812804   2.865812804   5.385943854
H       -2.215372573  -4.888386300  -2.215372573
H       -4.888386300  -2.215372573  -2.215372573
H       -2.215372573  -2.215372573  -4.888386300
H        0.488055460  -4.915973832  -4.915973832
H        4.915973832  -4.915973832  -0.488055460
H        4.915973832  -0.488055460  -4.915973832
H       -4.915973832   0.488055460  -4.915973832
H       -4.915973832   4.915973832  -0.488055460
H       -0.488055460   4.915973832  -4.915973832
H        2.215372573   2.215372573  -4.888386300
H        4.888386300   2.215372573  -2.215372573
H        2.215372573   4.888386300  -2.215372573
H       -4.915973832  -4.915973832   0.488055460
H       -0.488055460  -4.915973832   4.915973832
H       -4.915973832  -0.488055460   4.915973832
H        2.215372573  -4.888386300   2.215372573
H        2.215372573  -2.215372573   4.888386300
H        4.888386300  -2.215372573   2.215372573
H       -4.888386300   2.215372573   2.215372573
H       -2.215372573   2.215372573   4.888386300
H       -2.215372573   4.888386300   2.215372573
H        4.915973832   0.488055460   4.915973832
H        0.488055460   4.915973832   4.915973832
H        4.915973832   4.915973832   0.488055460
H        0.858886462  -0.858886462  -6.258542966
H       -0.858886462   0.858886462  -6.258542966
H        0.858886462  -6.258542966  -0.858886462
H       -0.858886462  -6.258542966   0.858886462
H       -6.258542966   0.858886462  -0.858886462
H       -6.258542966  -0.858886462   0.858886462
H        6.258543966  -0.858886462  -0.858886462
H        6.258543966   0.858886462   0.858886462
H       -0.858886462   6.258543966  -0.858886462
H        0.858886462   6.258543966   0.858886462
H       -0.858886462  -0.858886462   6.258543966
H        0.858886462   0.858886462   6.258543966
H        2.230332566  -6.585855556  -2.230332566
H        3.874256002  -5.869856723  -3.874256002
H        3.874256002  -3.874256002  -5.869856723
H        2.230332566  -2.230332566  -6.585855556
H        5.869857723  -3.874256002  -3.874256002
H        6.585856556  -2.230332566  -2.230332566
H       -6.585855556   2.230332566  -2.230332566
H       -5.869856723   3.874256002  -3.874256002
H       -2.230332566   2.230332566  -6.585855556
H       -3.874256002   3.874256002  -5.869856723
H       -3.874256002   5.869857723  -3.874256002
H       -2.230332566   6.585856556  -2.230332566
H       -5.869856723  -3.874256002   3.874256002
H       -6.585855556  -2.230332566   2.230332566
H       -3.874256002  -5.869856723   3.874256002
H       -2.230332566  -6.585855556   2.230332566
H        6.585856556   2.230332566   2.230332566
H        5.869857723   3.874256002   3.874256002
H        2.230332566   6.585856556   2.230332566
H        3.874256002   5.869857723   3.874256002
H       -3.874256002  -3.874256002   5.869857723
H       -2.230332566  -2.230332566   6.585856556
H        2.230332566   2.230332566   6.585856556
H        3.874256002   3.874256002   5.869857723


 
CELL_PARAMETERS {cubic}
 1.00  0.00   0.00
 0.00   1.00  0.00
 0.00   0.00   1.00 

K_POINTS
 1
 0.0 0.0 0.0  1.0


=========================================================================================


scf.in:

&CONTROL
    calculation = 'scf',
    disk_io='low',
    tprnfor=.true.,
    nstep = 2000,
    restart_mode='from_scratch',
    pseudo_dir='/home/risueno/CalcsPengProject/QE_files/PP/',
  /
 
 
 &system
    ibrav=0,a=29,
    nat=119,ntyp=2,
    ecutwfc=30d0,
    nbnd=220,
 /
 
 
 &electrons
    conv_thr=1.0e-17,
    electron_maxstep=150,
    mixing_beta=0.7,
    mixing_mode='plain',
    diagonalization='david'
 /
 
 
 
 ATOMIC_SPECIES
 Si  28.085       Si.pz-vbc.UPF
 H   1.007825035  H.pz-vbc.UPF
 
 
 ATOMIC_POSITIONS {angstrom}
Si      -1.353006268  -4.078035337  -1.353006268
Si      -4.078035337  -1.353006268  -1.353006268
Si      -1.353006268  -1.353006268  -4.078035337
Si       1.394601414  -4.106172445  -4.106172445
Si       4.106172445  -4.106172445  -1.394601414
Si       1.371951108  -1.371951108  -1.371951108
Si       4.106172445  -1.394601414  -4.106172445
Si      -4.106172445   1.394601414  -4.106172445
Si      -1.371951108   1.371951108  -1.371951108
Si      -4.106172445   4.106172445  -1.394601414
Si      -1.394601414   4.106172445  -4.106172445
Si       1.353006268   1.353006268  -4.078035337
Si       4.078035337   1.353006268  -1.353006268
Si       1.353006268   4.078035337  -1.353006268
Si      -4.106172445  -4.106172445   1.394601414
Si      -1.394601414  -4.106172445   4.106172445
Si      -4.106172445  -1.394601414   4.106172445
Si      -1.371951108  -1.371951108   1.371951108
Si       1.353006268  -4.078035337   1.353006268
Si       1.353006268  -1.353006268   4.078035337
Si       4.078035337  -1.353006268   1.353006268
Si      -4.078035337   1.353006268   1.353006268
Si      -1.353006268   1.353006268   4.078035337
Si      -1.353006268   4.078035337   1.353006268
Si       1.371951108   1.371951108   1.371951108
Si       4.106172445   1.394601414   4.106172445
Si       1.394601414   4.106172445   4.106172445
Si       4.106172445   4.106172445   1.394601414
Si       0.015032168  -2.741887353  -2.741887353
Si      -2.741887353   0.015032168  -2.741887353
Si      -0.015032168   2.741887353  -2.741887353
Si       2.741887353  -0.015032168  -2.741887353
Si       0.000000000  -0.000000000  -5.439560132
Si      -2.741887353  -2.741887353   0.015032168
Si      -0.015032168  -2.741887353   2.741887353
Si       2.741887353  -2.741887353  -0.015032168
Si       0.000000000  -5.439560132   0.000000000
Si      -2.741887353  -0.015032168   2.741887353
Si      -2.741887353   2.741887353  -0.015032168
Si      -5.439560132   0.000000000  -0.000000000
Si       0.015032168   2.741887353   2.741887353
Si       2.741887353   0.015032168   2.741887353
Si       2.741887353   2.741887353   0.015032168
Si       0.000000000   0.000000000   0.000000000
Si       5.439560132   0.000000000   0.000000000
Si       0.000000000   5.439560132   0.000000000
Si       0.000000000  -0.000000000   5.439560132
Si       2.913474131  -5.461351014  -2.913474131
Si       2.913474131  -2.913474131  -5.461351014
Si       5.461351014  -2.913474131  -2.913474131
Si      -5.461351014   2.913474131  -2.913474131
Si      -2.913474131   2.913474131  -5.461351014
Si      -2.913474131   5.461351014  -2.913474131
Si      -5.461351014  -2.913474131   2.913474131
Si      -2.913474131  -5.461351014   2.913474131
Si       5.461351014   2.913474131   2.913474131
Si       2.913474131   5.461351014   2.913474131
Si      -2.913474131  -2.913474131   5.461351014
Si       2.913474131   2.913474131   5.461351014
H       -2.229460827  -4.944348207  -2.229460827
H       -4.944348207  -2.229460827  -2.229460827
H       -2.229460827  -2.229460827  -4.944348207
H        0.513123357  -4.974191147  -4.974191147
H        4.974191147  -4.974191147  -0.513123357
H        4.974191147  -0.513123357  -4.974191147
H       -4.974191147   0.513123357  -4.974191147
H       -4.974191147   4.974191147  -0.513123357
H       -0.513123357   4.974191147  -4.974191147
H        2.229460827   2.229460827  -4.944348207
H        4.944348207   2.229460827  -2.229460827
H        2.229460827   4.944348207  -2.229460827
H       -4.974191147  -4.974191147   0.513123357
H       -0.513123357  -4.974191147   4.974191147
H       -4.974191147  -0.513123357   4.974191147
H        2.229460827  -4.944348207   2.229460827
H        2.229460827  -2.229460827   4.944348207
H        4.944348207  -2.229460827   2.229460827
H       -4.944348207   2.229460827   2.229460827
H       -2.229460827   2.229460827   4.944348207
H       -2.229460827   4.944348207   2.229460827
H        4.974191147   0.513123357   4.974191147
H        0.513123357   4.974191147   4.974191147
H        4.974191147   4.974191147   0.513123357
H        0.852268509  -0.852268509  -6.335089647
H       -0.852268509   0.852268509  -6.335089647
H        0.852268509  -6.335089647  -0.852268509
H       -0.852268509  -6.335089647   0.852268509
H       -6.335089647   0.852268509  -0.852268509
H       -6.335089647  -0.852268509   0.852268509
H        6.335090647  -0.852268509  -0.852268509
H        6.335090647   0.852268509   0.852268509
H       -0.852268509   6.335090647  -0.852268509
H        0.852268509   6.335090647   0.852268509
H       -0.852268509  -0.852268509   6.335090647
H        0.852268509   0.852268509   6.335090647
H        2.285108452  -6.671456146  -2.285108452
H        3.921030744  -5.957399364  -3.921030744
H        3.921030744  -3.921030744  -5.957399364
H        2.285108452  -2.285108452  -6.671456146
H        5.957400364  -3.921030744  -3.921030744
H        6.671457146  -2.285108452  -2.285108452
H       -6.671456146   2.285108452  -2.285108452
H       -5.957399364   3.921030744  -3.921030744
H       -2.285108452   2.285108452  -6.671456146
H       -3.921030744   3.921030744  -5.957399364
H       -3.921030744   5.957400364  -3.921030744
H       -2.285108452   6.671457146  -2.285108452
H       -5.957399364  -3.921030744   3.921030744
H       -6.671456146  -2.285108452   2.285108452
H       -3.921030744  -5.957399364   3.921030744
H       -2.285108452  -6.671456146   2.285108452
H        6.671457146   2.285108452   2.285108452
H        5.957400364   3.921030744   3.921030744
H        2.285108452   6.671457146   2.285108452
H        3.921030744   5.957400364   3.921030744
H       -3.921030744  -3.921030744   5.957400364
H       -2.285108452  -2.285108452   6.671457146
H        2.285108452   2.285108452   6.671457146
H        3.921030744   3.921030744   5.957400364
 
 CELL_PARAMETERS {cubic}
  1.00  0.00   0.00
  0.00   1.00  0.00
  0.00   0.00   1.00
 
 K_POINTS
  1
  0.0 0.0 0.0  1.0



=========================================================================================

dyneq.in:

Phonons of Si cluster at Gamma   
 &inputph
  tr2_ph=1.0d-14,
  amass(1)=28.085,
  amass(2)=1.007825035,
  outdir='./'
  fildyn='dynG',
  epsil=.true.
 /
 0.0 0.0 0.0


=========================================================================================


dynmat.in:

dynmat.x
&input fildyn='dynG', asr='simple' /

=========================================================================================
=========================================================================================


OUTPUT FILES (PART): 

out_geomopt.out:



     highest occupied, lowest unoccupied level (ev):    -5.2709   -2.2927

!    total energy              =    -533.25057349 Ry
     Harris-Foulkes estimate   =    -533.25057349 Ry
     estimated scf accuracy    <          2.9E-19 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -6727.15297612 Ry
     hartree contribution      =    3382.85038343 Ry
     xc contribution           =    -182.11607797 Ry
     ewald contribution        =    2993.16809717 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00000066   -0.00000681   -0.00000066
     atom    2 type  1   force =    -0.00000681   -0.00000066   -0.00000066
     atom    3 type  1   force =    -0.00000066   -0.00000066   -0.00000681
     atom    4 type  1   force =     0.00000485    0.00000472    0.00000472
     atom    5 type  1   force =    -0.00000472    0.00000472   -0.00000485
     atom    6 type  1   force =     0.00000167   -0.00000167   -0.00000167
     atom    7 type  1   force =    -0.00000472   -0.00000485    0.00000472
     atom    8 type  1   force =     0.00000472    0.00000485    0.00000472
     atom    9 type  1   force =    -0.00000167    0.00000167   -0.00000167
     atom   10 type  1   force =     0.00000472   -0.00000472   -0.00000485
     atom   11 type  1   force =    -0.00000485   -0.00000472    0.00000472
     atom   12 type  1   force =     0.00000066    0.00000066   -0.00000681
     atom   13 type  1   force =     0.00000681    0.00000066   -0.00000066
     atom   14 type  1   force =     0.00000066    0.00000681   -0.00000066
     atom   15 type  1   force =     0.00000472    0.00000472    0.00000485
     atom   16 type  1   force =    -0.00000485    0.00000472   -0.00000472
     atom   17 type  1   force =     0.00000472   -0.00000485   -0.00000472
     atom   18 type  1   force =    -0.00000167   -0.00000167    0.00000167
     atom   19 type  1   force =     0.00000066   -0.00000681    0.00000066
     atom   20 type  1   force =     0.00000066   -0.00000066    0.00000681
     atom   21 type  1   force =     0.00000681   -0.00000066    0.00000066
     atom   22 type  1   force =    -0.00000681    0.00000066    0.00000066
     atom   23 type  1   force =    -0.00000066    0.00000066    0.00000681
     atom   24 type  1   force =    -0.00000066    0.00000681    0.00000066
     atom   25 type  1   force =     0.00000167    0.00000167    0.00000167
     atom   26 type  1   force =    -0.00000472    0.00000485   -0.00000472
     atom   27 type  1   force =     0.00000485   -0.00000472   -0.00000472
     atom   28 type  1   force =    -0.00000472   -0.00000472    0.00000485
     atom   29 type  1   force =    -0.00000694   -0.00000056   -0.00000056
     atom   30 type  1   force =    -0.00000056   -0.00000694   -0.00000056
     atom   31 type  1   force =     0.00000694    0.00000056   -0.00000056
     atom   32 type  1   force =     0.00000056    0.00000694   -0.00000056
     atom   33 type  1   force =     0.00000000   -0.00000000   -0.00000336
     atom   34 type  1   force =    -0.00000056   -0.00000056   -0.00000694
     atom   35 type  1   force =     0.00000694   -0.00000056    0.00000056
     atom   36 type  1   force =     0.00000056   -0.00000056    0.00000694
     atom   37 type  1   force =     0.00000000   -0.00000336    0.00000000
     atom   38 type  1   force =    -0.00000056    0.00000694    0.00000056
     atom   39 type  1   force =    -0.00000056    0.00000056    0.00000694
     atom   40 type  1   force =    -0.00000336    0.00000000    0.00000000
     atom   41 type  1   force =    -0.00000694    0.00000056    0.00000056
     atom   42 type  1   force =     0.00000056   -0.00000694    0.00000056
     atom   43 type  1   force =     0.00000056    0.00000056   -0.00000694
     atom   44 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   45 type  1   force =     0.00000336    0.00000000    0.00000000
     atom   46 type  1   force =     0.00000000    0.00000336   -0.00000000
     atom   47 type  1   force =     0.00000000    0.00000000    0.00000336
     atom   48 type  1   force =     0.00000613    0.00000330   -0.00000613
     atom   49 type  1   force =     0.00000613   -0.00000613    0.00000330
     atom   50 type  1   force =    -0.00000330   -0.00000613   -0.00000613
     atom   51 type  1   force =     0.00000330    0.00000613   -0.00000613
     atom   52 type  1   force =    -0.00000613    0.00000613    0.00000330
     atom   53 type  1   force =    -0.00000613   -0.00000330   -0.00000613
     atom   54 type  1   force =     0.00000330   -0.00000613    0.00000613
     atom   55 type  1   force =    -0.00000613    0.00000330    0.00000613
     atom   56 type  1   force =    -0.00000330    0.00000613    0.00000613
     atom   57 type  1   force =     0.00000613   -0.00000330    0.00000613
     atom   58 type  1   force =    -0.00000613   -0.00000613   -0.00000330
     atom   59 type  1   force =     0.00000613    0.00000613   -0.00000330
     atom   60 type  2   force =    -0.00000629    0.00000445   -0.00000629
     atom   61 type  2   force =     0.00000445   -0.00000629   -0.00000629
     atom   62 type  2   force =    -0.00000629   -0.00000629    0.00000445
     atom   63 type  2   force =     0.00000247    0.00000725    0.00000725
     atom   64 type  2   force =    -0.00000725    0.00000725   -0.00000247
     atom   65 type  2   force =    -0.00000725   -0.00000247    0.00000725
     atom   66 type  2   force =     0.00000725    0.00000247    0.00000725
     atom   67 type  2   force =     0.00000725   -0.00000725   -0.00000247
     atom   68 type  2   force =    -0.00000247   -0.00000725    0.00000725
     atom   69 type  2   force =     0.00000629    0.00000629    0.00000445
     atom   70 type  2   force =    -0.00000445    0.00000629   -0.00000629
     atom   71 type  2   force =     0.00000629   -0.00000445   -0.00000629
     atom   72 type  2   force =     0.00000725    0.00000725    0.00000247
     atom   73 type  2   force =    -0.00000247    0.00000725   -0.00000725
     atom   74 type  2   force =     0.00000725   -0.00000247   -0.00000725
     atom   75 type  2   force =     0.00000629    0.00000445    0.00000629
     atom   76 type  2   force =     0.00000629   -0.00000629   -0.00000445
     atom   77 type  2   force =    -0.00000445   -0.00000629    0.00000629
     atom   78 type  2   force =     0.00000445    0.00000629    0.00000629
     atom   79 type  2   force =    -0.00000629    0.00000629   -0.00000445
     atom   80 type  2   force =    -0.00000629   -0.00000445    0.00000629
     atom   81 type  2   force =    -0.00000725    0.00000247   -0.00000725
     atom   82 type  2   force =     0.00000247   -0.00000725   -0.00000725
     atom   83 type  2   force =    -0.00000725   -0.00000725    0.00000247
     atom   84 type  2   force =     0.00000540   -0.00000540    0.00000556
     atom   85 type  2   force =    -0.00000540    0.00000540    0.00000556
     atom   86 type  2   force =     0.00000540    0.00000556   -0.00000540
     atom   87 type  2   force =    -0.00000540    0.00000556    0.00000540
     atom   88 type  2   force =     0.00000556    0.00000540   -0.00000540
     atom   89 type  2   force =     0.00000556   -0.00000540    0.00000540
     atom   90 type  2   force =    -0.00000556   -0.00000540   -0.00000540
     atom   91 type  2   force =    -0.00000556    0.00000540    0.00000540
     atom   92 type  2   force =    -0.00000540   -0.00000556   -0.00000540
     atom   93 type  2   force =     0.00000540   -0.00000556    0.00000540
     atom   94 type  2   force =    -0.00000540   -0.00000540   -0.00000556
     atom   95 type  2   force =     0.00000540    0.00000540   -0.00000556
     atom   96 type  2   force =     0.00000279    0.00000796   -0.00000279
     atom   97 type  2   force =     0.00000508   -0.00000508   -0.00000508
     atom   98 type  2   force =     0.00000508   -0.00000508   -0.00000508
     atom   99 type  2   force =     0.00000279   -0.00000279    0.00000796
     atom  100 type  2   force =     0.00000508   -0.00000508   -0.00000508
     atom  101 type  2   force =    -0.00000796   -0.00000279   -0.00000279
     atom  102 type  2   force =     0.00000796    0.00000279   -0.00000279
     atom  103 type  2   force =    -0.00000508    0.00000508   -0.00000508
     atom  104 type  2   force =    -0.00000279    0.00000279    0.00000796
     atom  105 type  2   force =    -0.00000508    0.00000508   -0.00000508
     atom  106 type  2   force =    -0.00000508    0.00000508   -0.00000508
     atom  107 type  2   force =    -0.00000279   -0.00000796   -0.00000279
     atom  108 type  2   force =    -0.00000508   -0.00000508    0.00000508
     atom  109 type  2   force =     0.00000796   -0.00000279    0.00000279
     atom  110 type  2   force =    -0.00000508   -0.00000508    0.00000508
     atom  111 type  2   force =    -0.00000279    0.00000796    0.00000279
     atom  112 type  2   force =    -0.00000796    0.00000279    0.00000279
     atom  113 type  2   force =     0.00000508    0.00000508    0.00000508
     atom  114 type  2   force =     0.00000279   -0.00000796    0.00000279
     atom  115 type  2   force =     0.00000508    0.00000508    0.00000508
     atom  116 type  2   force =    -0.00000508   -0.00000508    0.00000508
     atom  117 type  2   force =    -0.00000279   -0.00000279   -0.00000796
     atom  118 type  2   force =     0.00000279    0.00000279   -0.00000796
     atom  119 type  2   force =     0.00000508    0.00000508    0.00000508

     Total force =     0.000093     Total SCF correction =     0.000000

     bfgs converged in  45 scf cycles and  44 bfgs steps
     (criteria: energy <  1.0E-16, force <  1.0E-15)

     End of BFGS Geometry Optimization

     Final energy   =    -533.2505734946 Ry

Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Si      -1.353006268  -4.078035337  -1.353006268
Si      -4.078035337  -1.353006268  -1.353006268
Si      -1.353006268  -1.353006268  -4.078035337
Si       1.394601414  -4.106172445  -4.106172445
Si       4.106172445  -4.106172445  -1.394601414
Si       1.371951108  -1.371951108  -1.371951108
Si       4.106172445  -1.394601414  -4.106172445
Si      -4.106172445   1.394601414  -4.106172445
Si      -1.371951108   1.371951108  -1.371951108
Si      -4.106172445   4.106172445  -1.394601414
Si      -1.394601414   4.106172445  -4.106172445
Si       1.353006268   1.353006268  -4.078035337
Si       4.078035337   1.353006268  -1.353006268
Si       1.353006268   4.078035337  -1.353006268
Si      -4.106172445  -4.106172445   1.394601414
Si      -1.394601414  -4.106172445   4.106172445
Si      -4.106172445  -1.394601414   4.106172445
Si      -1.371951108  -1.371951108   1.371951108
Si       1.353006268  -4.078035337   1.353006268
Si       1.353006268  -1.353006268   4.078035337
Si       4.078035337  -1.353006268   1.353006268
Si      -4.078035337   1.353006268   1.353006268
Si      -1.353006268   1.353006268   4.078035337
Si      -1.353006268   4.078035337   1.353006268
Si       1.371951108   1.371951108   1.371951108
Si       4.106172445   1.394601414   4.106172445
Si       1.394601414   4.106172445   4.106172445
Si       4.106172445   4.106172445   1.394601414
Si       0.015032168  -2.741887353  -2.741887353
Si      -2.741887353   0.015032168  -2.741887353
Si      -0.015032168   2.741887353  -2.741887353
Si       2.741887353  -0.015032168  -2.741887353
Si       0.000000000  -0.000000000  -5.439560132
Si      -2.741887353  -2.741887353   0.015032168
Si      -0.015032168  -2.741887353   2.741887353
Si       2.741887353  -2.741887353  -0.015032168
Si       0.000000000  -5.439560132   0.000000000
Si      -2.741887353  -0.015032168   2.741887353
Si      -2.741887353   2.741887353  -0.015032168
Si      -5.439560132   0.000000000  -0.000000000
Si       0.015032168   2.741887353   2.741887353
Si       2.741887353   0.015032168   2.741887353
Si       2.741887353   2.741887353   0.015032168
Si       0.000000000   0.000000000   0.000000000
Si       5.439560132   0.000000000   0.000000000
Si       0.000000000   5.439560132   0.000000000
Si       0.000000000  -0.000000000   5.439560132
Si       2.913474131  -5.461351014  -2.913474131
Si       2.913474131  -2.913474131  -5.461351014
Si       5.461351014  -2.913474131  -2.913474131
Si      -5.461351014   2.913474131  -2.913474131
Si      -2.913474131   2.913474131  -5.461351014
Si      -2.913474131   5.461351014  -2.913474131
Si      -5.461351014  -2.913474131   2.913474131
Si      -2.913474131  -5.461351014   2.913474131
Si       5.461351014   2.913474131   2.913474131
Si       2.913474131   5.461351014   2.913474131
Si      -2.913474131  -2.913474131   5.461351014
Si       2.913474131   2.913474131   5.461351014
H       -2.229460827  -4.944348207  -2.229460827
H       -4.944348207  -2.229460827  -2.229460827
H       -2.229460827  -2.229460827  -4.944348207
H        0.513123357  -4.974191147  -4.974191147
H        4.974191147  -4.974191147  -0.513123357
H        4.974191147  -0.513123357  -4.974191147
H       -4.974191147   0.513123357  -4.974191147
H       -4.974191147   4.974191147  -0.513123357
H       -0.513123357   4.974191147  -4.974191147
H        2.229460827   2.229460827  -4.944348207
H        4.944348207   2.229460827  -2.229460827
H        2.229460827   4.944348207  -2.229460827
H       -4.974191147  -4.974191147   0.513123357
H       -0.513123357  -4.974191147   4.974191147
H       -4.974191147  -0.513123357   4.974191147
H        2.229460827  -4.944348207   2.229460827
H        2.229460827  -2.229460827   4.944348207
H        4.944348207  -2.229460827   2.229460827
H       -4.944348207   2.229460827   2.229460827
H       -2.229460827   2.229460827   4.944348207
H       -2.229460827   4.944348207   2.229460827
H        4.974191147   0.513123357   4.974191147
H        0.513123357   4.974191147   4.974191147
H        4.974191147   4.974191147   0.513123357
H        0.852268509  -0.852268509  -6.335089647
H       -0.852268509   0.852268509  -6.335089647
H        0.852268509  -6.335089647  -0.852268509
H       -0.852268509  -6.335089647   0.852268509
H       -6.335089647   0.852268509  -0.852268509
H       -6.335089647  -0.852268509   0.852268509
H        6.335090647  -0.852268509  -0.852268509
H        6.335090647   0.852268509   0.852268509
H       -0.852268509   6.335090647  -0.852268509
H        0.852268509   6.335090647   0.852268509
H       -0.852268509  -0.852268509   6.335090647
H        0.852268509   0.852268509   6.335090647
H        2.285108452  -6.671456146  -2.285108452
H        3.921030744  -5.957399364  -3.921030744
H        3.921030744  -3.921030744  -5.957399364
H        2.285108452  -2.285108452  -6.671456146
H        5.957400364  -3.921030744  -3.921030744
H        6.671457146  -2.285108452  -2.285108452
H       -6.671456146   2.285108452  -2.285108452
H       -5.957399364   3.921030744  -3.921030744
H       -2.285108452   2.285108452  -6.671456146
H       -3.921030744   3.921030744  -5.957399364
H       -3.921030744   5.957400364  -3.921030744
H       -2.285108452   6.671457146  -2.285108452
H       -5.957399364  -3.921030744   3.921030744
H       -6.671456146  -2.285108452   2.285108452
H       -3.921030744  -5.957399364   3.921030744
H       -2.285108452  -6.671456146   2.285108452
H        6.671457146   2.285108452   2.285108452
H        5.957400364   3.921030744   3.921030744
H        2.285108452   6.671457146   2.285108452
H        3.921030744   5.957400364   3.921030744
H       -3.921030744  -3.921030744   5.957400364
H       -2.285108452  -2.285108452   6.671457146
H        2.285108452   2.285108452   6.671457146
H        3.921030744   3.921030744   5.957400364
End final coordinates

=========================================================================================

out_dyneq.out:

************************************************************************
     freq (    1) =      -3.471336 [THz] =    -115.791313 [cm-1]
     freq (    2) =      -3.469726 [THz] =    -115.737617 [cm-1]
     freq (    3) =      -2.556276 [THz] =     -85.268187 [cm-1]
     freq (    4) =      -2.554618 [THz] =     -85.212899 [cm-1]
     freq (    5) =      -2.554529 [THz] =     -85.209909 [cm-1]
     freq (    6) =      -2.042467 [THz] =     -68.129354 [cm-1]
     freq (    7) =      -2.040393 [THz] =     -68.060182 [cm-1]
     freq (    8) =      -2.040381 [THz] =     -68.059778 [cm-1]
     freq (    9) =       0.396144 [THz] =      13.213941 [cm-1]
     freq (   10) =       0.397490 [THz] =      13.258835 [cm-1]
     freq (   11) =       0.398029 [THz] =      13.276805 [cm-1]
 

=========================================================================================

out_dynmat.out:

    IR activities are in (D/A)^2/amu units

# mode   [cm-1]    [THz]      IR
    1   -218.60   -6.5535    0.0000
    2   -218.60   -6.5535    0.0000
    3   -218.60   -6.5535    0.0000
    4   -205.42   -6.1583    0.0138
    5   -205.42   -6.1583    0.0138
    6   -205.42   -6.1583    0.0138
    7   -193.99   -5.8157    0.0000
    8   -193.99   -5.8157    0.0000
    9   -134.72   -4.0388    0.0499
   10   -134.72   -4.0388    0.0499
   11   -134.72   -4.0388    0.0499
   12    -77.44   -2.3217    0.0000
   13    -77.44   -2.3217    0.0000
   14    -76.18   -2.2838    0.0000
   15    -76.18   -2.2838    0.0000
   16    -76.18   -2.2838    0.0000
   17    -71.69   -2.1492    0.0201
   18    -71.69   -2.1492    0.0201
   19    -71.69   -2.1492    0.0201
   20    -58.72   -1.7604    0.0000
   21    -52.87   -1.5849    0.0000
   22    -45.50   -1.3642    0.0000
   23    -45.50   -1.3642    0.0000
   24    -45.50   -1.3642    0.0000
   25    -38.77   -1.1622    0.0000
   26    -38.77   -1.1622    0.0000
   27      2.10    0.0628    0.0103
   28      2.10    0.0628    0.0103
   29      2.10    0.0628    0.0103
   30     31.92    0.9568    0.0000




More information about the users mailing list