Dear Quantum Espresso friends,
I’m running a phonon calculation and all seems to run well.
But mode 5 cannot converge:
<snip>
...
Pert. # 1: Fermi energy shift (Ry) = -2.5081E-03 1.6156E-27
iter # 63 total cpu time : 26867.7 secs av.it.: 23.9
thresh= 1.297E-06 alpha_mix = 0.100 |ddv_scf|^2 = 6.099E-11
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -1.7279E-02 0.0000E+00
iter # 1 total cpu time : 26946.8 secs av.it.: 15.7
thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 3.581E-06
kpoint 1 ibnd 99 solve_linter: root not converged 1.031E-03
Pert. # 1: Fermi energy shift (Ry) = -7.0043E-02 0.0000E+00
iter # 2 total cpu time : 27058.6 secs av.it.: 33.4
thresh= 1.892E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.379E-04
Pert. # 1: Fermi energy shift (Ry) = -5.5995E-02 0.0000E+00
iter # 3 total cpu time : 27143.0 secs av.it.: 20.6
thresh= 1.542E-03 alpha_mix = 0.100 |ddv_scf|^2 = 3.080E-05
Pert. # 1: Fermi energy shift (Ry) = -1.9838E-03 0.0000E+00
iter # 4 total cpu time : 27233.3 secs av.it.: 23.0
thresh= 5.550E-04 alpha_mix = 0.100 |ddv_scf|^2 = 3.693E-06
kpoint 1 ibnd 99 solve_linter: root not converged 4.283E-04
Pert. # 1: Fermi energy shift (Ry) = 3.4490E-03 0.0000E+00
iter # 5 total cpu time : 27335.3 secs av.it.: 28.2
thresh= 1.922E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.869E-05
Pert. # 1: Fermi energy shift (Ry) = -1.0061E-02 0.0000E+00
iter # 6 total cpu time : 27426.0 secs av.it.: 23.5
…
Pert. # 1: Fermi energy shift (Ry) = -2.7921E-02 0.0000E+00
iter # 98 total cpu time : 36344.4 secs av.it.: 29.4
thresh= 1.701E-04 alpha_mix = 0.100 |ddv_scf|^2 = 6.016E-06
kpoint 1 ibnd 99 solve_linter: root not converged 9.021E-04
Pert. # 1: Fermi energy shift (Ry) = 2.8328E-03 0.0000E+00
iter # 99 total cpu time : 36444.3 secs av.it.: 27.6
thresh= 2.453E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.921E-05
Pert. # 1: Fermi energy shift (Ry) = 2.4610E-02 0.0000E+00
iter # 100 total cpu time : 36536.3 secs av.it.: 23.9
thresh= 4.382E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.317E-05
End of self-consistent calculation
No convergence has been achieved
</snip>
As you might notice, the second value of Fermi energy shift remains 0.0000E+00.
What does it mean?
On request, I can send you the input files.
Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,
Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
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