[QE-users] root not converged

[Karkee, Rijan]

Hi all,

I am doing phonon calculation from PBE. When I did the same calculation for  same structure using LDA,(for Raman), I did not get error.
I am using same structure as in LDA and vc-relaxed using PBE functional before ph.x calculation. I ran into following error. Can you please tell me how may I fix this issue?



Phonon calculations
&inputph
 tr2_ph=1.0d-18,
 prefix='scf',
 trans=.true.,
 epsil=.true.
 outdir='./',
 fildyn='HfTe.dynG',
 alpha_mix=0.2,
 nmix_ph=8
 max_seconds=169200,
/
0 0 0


Output:
...
  Mode symmetry, D_2h (mmm)  point group:


     Electric field:
     Dielectric constant
     Born effective charges as d Force / d E


     Atomic displacements:
     There are   36 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done

     Representation    10      1 modes -  To be done

     Representation    11      1 modes -  To be done

     Representation    12      1 modes -  To be done

     Representation    13      1 modes -  To be done

     Representation    14      1 modes -  To be done

     Representation    15      1 modes -  To be done

     Representation    16      1 modes -  To be done

     Representation    17      1 modes -  To be done

     Representation    18      1 modes -  To be done

     Representation    19      1 modes -  To be done

     Representation    20      1 modes -  To be done

     Representation    21      1 modes -  To be done

     Representation    22      1 modes -  To be done

     Representation    23      1 modes -  To be done

     Representation    24      1 modes -  To be done

     Representation    25      1 modes -  To be done

     Representation    26      1 modes -  To be done

     Representation    27      1 modes -  To be done

     Representation    28      1 modes -  To be done

     Representation    29      1 modes -  To be done

     Representation    30      1 modes -  To be done

     Representation    31      1 modes -  To be done

     Representation    32      1 modes -  To be done

     Representation    33      1 modes -  To be done

     Representation    34      1 modes -  To be done

     Representation    35      1 modes -  To be done

     Representation    36      1 modes -  To be done



     Alpha used in Ewald sum =   2.7000

     Calculating the D2 contribution to the dynamical matrix.
     D2 energy =       -0.36446252 Ry
     Done.


     negative rho (up, down):  4.149E+01 0.000E+00
     PHONON       :      1.84s CPU      3.45s WALL


     Electric Fields Calculation
     ik   1 ibnd   0 linter: root not converged  1.369E-09
     ik   1 ibnd   0 linter: root not converged  3.584E-09
     ik   1 ibnd   0 linter: root not converged  5.585E-08
     ik   2 ibnd   0 linter: root not converged  6.622E-06
     ik   2 ibnd   0 linter: root not converged  5.995E-07
     ik   2 ibnd   0 linter: root not converged  1.544E-09
     kpoint   1 sternheimer_kernel: root not converged, thresh <  1.939E-01
     kpoint   1 sternheimer_kernel: root not converged, thresh <  2.220E+05
     kpoint   1 sternheimer_kernel: root not converged, thresh <  1.632E+04
     kpoint   2 sternheimer_kernel: root not converged, thresh <  2.342E-02
     kpoint   2 sternheimer_kernel: root not converged, thresh <  2.292E-02
     kpoint   2 sternheimer_kernel: root not converged, thresh <  4.784E-02

      iter #   1 total cpu time :   329.7 secs   av.it.:  84.4
      thresh= 1.000E-02 alpha_mix =  0.200 |ddv_scf|^2 =  2.061E+08
     kpoint   1 sternheimer_kernel: root not converged, thresh <  1.693E+01
     kpoint   1 sternheimer_kernel: root not converged, thresh <  8.705E-02
     kpoint   1 sternheimer_kernel: root not converged, thresh <  3.895E-02
     kpoint   2 sternheimer_kernel: root not converged, thresh <  4.464E+00
     kpoint   2 sternheimer_kernel: root not converged, thresh <  1.810E-02
     kpoint   2 sternheimer_kernel: root not converged, thresh <  5.679E-02

      iter #   2 total cpu time :   521.5 secs   av.it.: 131.6
      thresh= 1.000E-02 alpha_mix =  0.200 |ddv_scf|^2 =  9.782E+11
     kpoint   1 sternheimer_kernel: root not converged, thresh <  1.080E-02
     kpoint   1 sternheimer_kernel: root not converged, thresh <  3.289E-01
     kpoint   1 sternheimer_kernel: root not converged, thresh <  7.416E-02
     kpoint   2 sternheimer_kernel: root not converged, thresh <  2.257E+00
     kpoint   2 sternheimer_kernel: root not converged, thresh <  1.317E+00
     kpoint   2 sternheimer_kernel: root not converged, thresh <  6.859E-01


Thanks

Best
Rijan
LANL
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240321/7495b958/attachment.html>