Hi, madani,
1. go to /Pseudo/atom/ directory, print out manual "Docs/atom_2up.ps", then follow the detailed instructions to generate the Pseudopotentials (*.psf files) by yourself OR goto http://www.tddft.org/programs/octopus/pseudo.php The pseudopotentials can be generated and plotted on line. As a beginner, I also found very useful the advice given in http://leopardi.cmp.sns.it/~giannozz/Atom/doc.pdf 2. *.DM contains the density matrix to allow a restart. The related blocks in *.fdf are WriteDM and UseSaveData (please see the User's Guide) 3. Bolck kgrid_cutoff or kgrid_Monkhorst_Pack (Page 21 in the User;s Guide) Best, Meichun Qian madani samah wrote:
Please try to answer to my questions; I am a new user of the siesta code and I have some questions: 1- How to get .psf files. Please send me a detailed instructions. 2- How to make run .DM file in out files repertory once we have compiled an example. 3- How we must choose the k-grid cutoff in the aim to have enought k points. Thanks. Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! Créez votre Yahoo! Mail sur http://fr.mail.yahoo.com/
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