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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121016/025a2009/attachment.html