[Pw_forum] example problems

David Strubbe 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
not readable

David Strubbe
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121016/025a2009/attachment.html>

More information about the users mailing list