[Pw_forum] espresso 2.1.4 and ifc8.1.024

[Nicola Marzari]

Thanks a lot Patricia - these are *exceedingly* useful tests.

We have even a standard test for CP:
http://www.democritos.it/pipermail/pw_forum/2004-October/001483.html

Axel had kindly provided some results, still in the repository, and
that I should add to the report.

If you'd like, we can add yours as a standard test for PWSCF. Of course,
you should switch to a "marzari-vanderbilt" smearing, then :-) .

			nicola


Patricia Paredes wrote:

> Hi Axel,
> I made some experiments compiling all the versions of pwscf since 2.0.3 
> using ifc8.1.024, cluster mkl 7.1 and compiling mpi with the same compiler.
> first iteration
> 2.0.3 117.11 secs
> 2.0.4 109.89 secs
> 2.1.1 110.03 secs
> 2.1.2 164.93 secs
> 2.1.3 152.52 secs
> 2.1.4 154.43 secs
> 
> So, the breaking point was version 2.1.1 (btw, v2.1.0 didn´t work). In 
> the web page it is stated that it was a modification in soubroutine 
> electrons.f90 to make a double check... (By carlo sbraccia), perhaps 
> there is the point: the double check. I was taking a look to the final 
> statistics and the major differences were at electrons.f90 (Sorry, I 
> don´t have the numbers now since I overwrite the files :).
> 
> The input file was:
> 
> cuatricapa de Au
> Au
> &control
> calculation='relax'
> restart_mode='from_scratch',
> prefix='prueba',
> pseudo_dir = '/home/pwscf/pseudo/',
> outdir='/home/patricia/plata/temp/'
> /
> &system
> ibrav=0,
> nat=17,
> ntyp=4,
> ecutwfc = 22.0,
> ecutrho = 180.0
> celldm(1)=7.89304630
> degauss=0.03
> occupations='smearing'
> smearing='methfessel-paxton'
> /
> &electrons
> mixing_mode = 'local-TF'
> conv_thr = 1.0d-6
> mixing_beta = 0.5
> diagonalization = 'cg'
> /
> &ions
> ion_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> S 32.06 S.gpbe.vdb
> C 12.01 C.gpbe.vdb
> H 1 H.gpbe.vdb
> Au 196.96 Au.pbe-nd-van.UPF
> ATOMIC_POSITIONS {alat}
> H -0.187034332 0.221830025 4.921552258
> H -0.013559323 0.486812870 4.628026988
> H 0.242342701 0.256878798 4.888036613
> C 0.014538967 0.257636565 4.754725119
> S 0.016846606 -0.082426513 4.477818864
> Au 0.383806249 0.011800463 4.017799873
> Au 1.076105787 -0.011642255 3.950466565
> Au 1.768205765 0.011736229 4.018611550
> Au 0.706660429 -0.205310574 3.426597457
> Au 1.418423038 -0.205689922 3.424408560
> Au 1.062125184 0.398360581 3.405678032
> Au 0.701778921 0.206802972 2.843998759
> Au 1.435470249 0.207226266 2.845135398
> Au 1.067569501 -0.420576720 2.851998036
> Au 0.353553300 0.000000000 2.267949200 0 0 0
> Au 1.060660200 0.000000000 2.267949200 0 0 0
> Au 1.767767000 0.000000000 2.267949200 0 0 0
> CELL_PARAMETERS {cubic}
> 1.0606602 0.6123724 0.0
> 1.0606602 -0.6123724 0.0
> 0.0000000 0.0 7.0
> K_POINTS {automatic}
> 4 4 1 0 0 0
> 
> 
> *_Prof. Dr. Patricia Paredes Olivera
> _*Facultad de Ciencias Químicas
> Universidad Nacional de Córdoba
> ph/fax: 054-0351-434-4972 
> _______________________________________________ Pw_forum mailing list 
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum

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Prof Nicola Marzari   Department of Materials Science and Engineering
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