[QE-users] Re DFPT of thin metal layer: convergence has not been achieved
wolf.christoph at qns.science
Tue Nov 13 01:42:04 CET 2018
thank you for your help so far. Unfortunately I am still not able to reach
self consistency during the ph.x calculation. I have tested all smearing
methods (and tetrahedra_opt), several smearing widths between 0.001 and
0.02, in-plane k-point grids up to 21x21x1 (121 k points) and relaxed the
structure down to forces of 1e-6 a.u..
whilst I can reach arbitrary scf accuracy
! total energy = -3634.01568752 Ry
Harris-Foulkes estimate = -3634.01568752 Ry
estimated scf accuracy < 5.9E-17 Ry
there seems to be no way to avoid the "oscillating" behavior in ph.x
Pert. # 1: Fermi energy shift (Ry) = -9.6471E-02 0.0000E+00
iter # 100 total cpu time : 23216.2 secs av.it.: 7.2
thresh= 1.733E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.665E-09
End of self-consistent calculation
No convergence has been achieved
This is very odd and very frustrating - I am curious if anyone else has
encountered this for thin (7-11 ML) metal layers and has found a strategy
to overcome this?
Thanks in advance for your help, it is very much appreciated!
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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