[Pw_forum] Error in ph.x calculation: eigenvectors not orthogonal

Pablo García Risueño garcia.risueno at gmail.com
Tue Mar 14 02:47:06 CET 2017


Dear Espresso community

I have one problem when running ph.x: the obtained eigenvectors of the
dynamical matrix are not orthogonal among them. I thought that the problem
may be due to a wrong minimum of the nuclear positions, but the forces look
ok (you can see them below; the input files of the pw.x and ph.x runs are
also below). The execution finishes normally.

I would be very grateful if you could give me a hint of what is the reason
for the calculations to fail, or any way to make them work. Best regards.



     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000731   -0.00000064    0.00000731
     atom    2 type  1   force =    -0.00000749    0.00000668   -0.00000011
     atom    3 type  1   force =    -0.00000530    0.00000468   -0.00000530
     atom    4 type  1   force =    -0.00000011    0.00000668   -0.00000749
     atom    5 type  1   force =     0.00000690   -0.00000755   -0.00000025
     atom    6 type  1   force =    -0.00000025   -0.00000755    0.00000690
     atom    7 type  1   force =    -0.00000863    0.00000927   -0.00000863
     atom    8 type  1   force =    -0.00000761   -0.00000019   -0.00000761
     atom    9 type  1   force =    -0.00000546    0.00000630   -0.00000464
     atom   10 type  1   force =    -0.00000464    0.00000630   -0.00000546
     atom   11 type  1   force =     0.00000546   -0.00000464    0.00000546
     atom   12 type  1   force =     0.00000885   -0.00000903    0.00000885
     atom   13 type  1   force =     0.00000576   -0.00000584    0.00000465
     atom   14 type  1   force =     0.00000465   -0.00000584    0.00000576
     atom   15 type  2   force =    -0.00001000   -0.00001489   -0.00001000
     atom   16 type  2   force =    -0.00001389   -0.00001115    0.00000992
     atom   17 type  2   force =     0.00000992   -0.00001115   -0.00001389
     atom   18 type  2   force =    -0.00000261    0.00000755   -0.00000193
     atom   19 type  2   force =    -0.00000193    0.00000755   -0.00000261
     atom   20 type  2   force =    -0.00000659    0.00000339   -0.00000238
     atom   21 type  2   force =    -0.00000238    0.00000339   -0.00000659
     atom   22 type  2   force =    -0.00001148    0.00000988    0.00001277
     atom   23 type  2   force =     0.00001277    0.00000988   -0.00001148
     atom   24 type  2   force =     0.00000089   -0.00000039    0.00000089
     atom   25 type  2   force =     0.00001027    0.00001296    0.00001027
     atom   26 type  2   force =    -0.00000223    0.00000482   -0.00000851
     atom   27 type  2   force =    -0.00000851    0.00000482   -0.00000223
     atom   28 type  2   force =     0.00000304   -0.00000740    0.00000241
     atom   29 type  2   force =     0.00000241   -0.00000740    0.00000304
     atom   30 type  2   force =     0.00000827   -0.00000262    0.00000408
     atom   31 type  2   force =     0.00000408   -0.00000262    0.00000827
     atom   32 type  2   force =    -0.00000102    0.00000010   -0.00000102
     atom   33 type  2   force =     0.00000251   -0.00000267    0.00000704
     atom   34 type  2   force =     0.00000704   -0.00000267    0.00000251

     Total force =     0.000070     Total SCF correction =     0.000000

     bfgs converged in   4 scf cycles and   3 bfgs steps
     (criteria: energy <  1.0E-13, force <  1.0E-12)

     End of BFGS Geometry Optimization

     Final energy   =    -182.7789223684 Ry


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

INPUT OF pw.x:

&CONTROL
    calculation = 'scf',
    disk_io='low',
    tprnfor=.true.,
    nstep = 2000,
    restart_mode='from_scratch',
    outdir='./',
    pseudo_dir='/home/risueno/CalcsPengProject/QE_files/PP/',
  /

 &system
    ibrav=0,a=18.0,
    nat=34,ntyp=2,
    ecutwfc=80d0,
    nbnd=150,
 /

 &electrons
    electron_maxstep=220,
    conv_thr=1.0e-14,
    mixing_beta=0.7,
    mixing_mode='plain',
    diagonalization='david'
 /




 ATOMIC_SPECIES
 C   12.0107   C.pz-vbc.UPF
 H   1.007825035  H.pz-vbc.UPF

ATOMIC_POSITIONS { angstrom }
C        0.908099518   0.909072985   0.908099518
C        1.766996195   1.799797476   0.017370005
C        1.782275564   0.036507479   1.782275564
C        0.017370005   1.799797476   1.766996195
C        0.908097523   2.658674197   2.657688791
C        2.657688791   2.658674197   0.908097523
C        2.660598740   0.906220722   2.660598740
C        1.766982302   3.549358821   1.766982302
C        1.782282101   1.784586395   3.530252894
C        3.530252894   1.784586395   1.782282101
C        0.892853098   4.421922037   0.892853098
C        0.014494111   3.552261633   0.014494111
C        0.892860634   2.673965667  -0.855199847
C       -0.855199847   2.673965667   0.892860634
H        0.265223287   0.278185022   0.265223287
H       -0.613503972   1.156912666   2.409877928
H        2.409877928   1.156912666  -0.613503972
H        1.152702289  -0.620032581   2.408666545
H        2.408666545  -0.620032581   1.152702289
H        4.186830428   1.158207251   1.152730548
H        1.152730548   1.158207251   4.186830428
H        0.265228146   3.301569410   3.288566206
H        3.288566206   3.301569410   0.265228146
H        3.297419522   0.269422632   3.297419522
H        2.409864144   4.180236310   2.409864144
H        2.408677956   2.414180688   4.186763634
H        4.186763634   2.414180688   2.408677956
H        1.522420422   5.078464799   0.266458809
H        0.266458809   5.078464799   1.522420422
H       -1.511717756   3.300385419   1.522426124
H        1.522426124   3.300385419  -1.511717756
H       -0.622308432   4.189096503  -0.622308432
H        0.266491662   2.044396540  -1.511769115
H       -1.511769115   2.044396540   0.266491662

 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

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

INPUT OF ph.x:

Phonons at Gamma
 &inputph
  tr2_ph=1.0d-12,
  amass(1)=12.0107,
  amass(2)=1.007825035,
  outdir='./'
  fildyn='dynG',
  epsil=.true.
 /
 0.0 0.0 0.0

-- 
--

Dr. Pablo García Risueño

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

Tel. +49 040 42 83 84 82 7
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