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
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