Hi Emine and all.
One thing i do to understand if it is something about gipaw.x or pw.x, is to
increase the threshold to the same of the gipaw calculation, (1d-14 in your
case) in the pw run and see if one is really in the "noise range" of the
calculation due to cutoffs/pseudos/XC.
Works well for me, especially for small systems.
Thanks for advice E. I tried to increase PW's conv_thr to 1d-14 and luckily i
was able to reach that particular convergence after adding of extra bands and
change of mixing_mode for my small gap system (17 atoms). Then I launched the
gipaw.x module and g-tensor...
Possible reasons of this warning has been discussed many, many times in this
forum so i will skip.
But if it is a GIPAW specific problem, for example if the pw calculation is
done with a setting that GIPAW doesnt understand therefore cannot solve the
correct hamiltonian the wavefunctions are read for, (I think this was happening
for the isolated system corrections like martyna-tuckermann )
then please write again and we can discuss more in detail.
and during the magnetic susceptibility calc. the only attentions were following:
k-point # 3 of 20 pool # 1
ATTENTION: ik= 3 ibnd= 63 eigenvalues differ too much!
5.0101 4.7121
ATTENTION: ik= 3 ibnd= 64 eigenvalues differ too much!
.
.
.
k-point # 4 of 20 pool # 1
.
.
I do not believe that this could be a pw calculation error because similar
input for system which contains wider gap works smoothly. What is a good thing
is that now i do not get any error of c_band convergence. But should I be worry
about ibnd attentions?
Gipaw's ethr is 1d-14 as a default. Can that be reduced and does it make any
sense?
Thanks again & BR,
Jarkko
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Jarkko V?h?kangas (Ph.D. cand.)
Department of Physics, NMR-group, University of Oulu,
P.O.Box 3000,
FI-90014 UNIVERSITY OF OULU, FINLAND,
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