SIESTA Acknowledging User validation for Computer Centres Using
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1. user can click a box declaring academic affiliation In case of doubt please email to siesta at uam es with the subject Computer center check Using SIESTA on Blue Wonder Here is a very simple job submission script for the H2O example on the iDataPlex This assumes you have already generated the H and O pseudo potentials See the user manual in gpfs packages intel siesta 3 1 Docs BSUB J SIESTA BSUB o stdout J txt BSUB e stderr J txt BSUB R span ptile 16 BSUB n 32 Page Siesta BSUB W 0 20 cd LS_SUBCWD Load modules source etc profile d modules sh module load siesta 3 1 export myexe Ssiesta execute SIESTA mpiexec hydra np 32 S myexe lt h2o fdf Further Information See ahttp icmab cat leem siesta User documentation and tutorials are here ehttp departments icmab es leem siesta Documentation index html2. Page Siesta SIESTA Acknowledging The Licensee is also requested to cite the following papers in any document issued by the Centre that refers to the SIESTA package 1 Self consistent order N density functional calculations for very large systems P Ordejon E Artacho and J M Soler Phys Rev B Rapid Comm 53 R10441 10443 1996 2 The SIESTA method for ab initio order N materials simulation J M Soler E Artacho J D Gale A Garcia J Junquera P Ordej n and D Sanchez Portal J Phys Condens Matt 14 2745 2779 2002 Other papers relevant to the SIESTA package and method can also be cited as best scientific practice dictates Licensees are recommended to send reference to the Developers of any publication containing results wholly or partially derived from the results of use of the SIESTA package User validation for Computer Centres If you want to use SIESTA for commercial work please ask us We have simplified the procedure for access to the Siesta code for academic users they can now proceed directly to the download area by explicitly accepting the licensing conditions without a formal registration Computer centres with an installed Siesta executable were formerly required to check whether a person was a registered Siesta user before granting access to the executable We suggest that a simpler test for academic affiliation is used instead for example a web interface in which the prospective
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