[Pw_forum] eigenvalues not converged in ph.x
lfhuang at theory.issp.ac.cn
lfhuang at theory.issp.ac.cn
Thu Jun 12 08:00:53 CEST 2008
Dear all pwscf friends:
Although there are so much messages on "WARNING: # eigenvalues not
converged" in pw.x, this problem in ph.x is not frequently talked.
This time, I calculate the phonon dispersions in graphene. The
convergence can be easily obtained in pw.x without any warnings, but
when ph.x is executed, there always appear hundreds warning lines:
G cutoff = 215.4158 ( 47155 G-vectors) FFT grid: ( 30, 30,125)
G cutoff = 86.1663 ( 11933 G-vectors) smooth grid: ( 20, 20, 80)
nbndx = 32 nbnd = 8 natomwfc = 8 npwx = 152
nelec = 8.00 nkb = 16 ngl = 1449
The potential is recalculated from file :
graphene.save/charge-density.xml
negative rho (up, down): 0.326E-05 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 387.33 secs
Band Structure Calculation
Davidson diagonalization with overlap
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
...................
(nearly 900 lines!!!)
...................
WARNING: 2 eigenvalues not converged
WARNING: 1 eigenvalues not converged
ethr = 1.25E-10, avg # of iterations = 23.1
total cpu time spent up to now is 732.55 secs
End of band structure calculation
I have taken so much pain testing according to the userguide and some
message on the mailing list(maybe those discriptions are not exactly
suitable for ph.x). Or maybe there is something important/subtle I
have missed.
Thanks a lot for reading my letter!
Appreciate greatly the one who can help me!!
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