Unfortunately this example has not been updated with a change in pw.x. Please set:
startingwfc='atomic' The svn version is already updated. HTH, Andrea On Tue, 2012-10-16 at 19:26 -0400, David Strubbe wrote: > Dear QE developers, > > I would like to point out a few problems in the examples for PW in > espresso-5.0.1. > > > 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 not readable > Aborting > > > > > Sincerely, > David Strubbe > MIT > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
