[Pw_forum] example problems
dstrubbe at berkeley.edu
Wed Oct 17 01:26:43 CEST 2012
Dear QE developers,
I would like to point out a few problems in the examples for PW in
example05 has a run_example script which is inconsistent with the README
and reference directory, namely the script has calculations on Ni whereas
the README and reference do not.
Moreover, running with ifort 12.1.5, default configuration returned by
configure, using MKL, one of the Ni calculations does not converge.
results/Ni_gamma_d9s1.out ends with:
iteration #100 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.63E-10, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 0.169E-04
total cpu time spent up to now is 236.0 secs
total energy = -85.54366480 Ry
Harris-Foulkes estimate = -85.54366495 Ry
estimated scf accuracy < 0.00000015 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
By contrast, with openmpi 1.4, on 2 procs, it does converge.
I have nothing to compare the run with otherwise, since it does not appear
in the reference directory.
cluster_example is unable to download the pseudo (the pseudo's were
successfully downloaded for me for all the other examples):
Downloading H.pbe-kjpaw.UPF to /home/dstrubbe/espresso-5.0.1/pseudo...
ERROR: /home/dstrubbe/espresso-5.0.1/pseudo/H.pbe-kjpaw.UPF not existent or
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