[Pw_forum] example problems

[Andrea Dal Corso]

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
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