[SIESTA-L] Parallel version of Siesta

le is serial. I run it with following command: mpirun -np 2 siesta < input.fdf > output Would you please let me know what can I do? Best Regrads Reza Kalantari-Nezhad PhD. Student AmirKabir University of Technology # # This file is part of the SIESTA package. # # Copyright (c) Fundac

[SIESTA-L] Molecules Interaction suaitable basis set

ch I think meaning Standard orbital. Please let me know about my problem with NaN energy and gradian. Eradatmand Reza Kalantari-Nezhad PhD. Student AmirKabir University of Technology Home: +98-21-77465193 Mobile: +98-912-7633204 Mobile: +98-935-2578543

[SIESTA-L] CNT and molecules Interaction Simulation

corelation inculed GGA and LDA, in addition I test change of MeshCutoff but still they are NaN. Please help me to fix this problem. I want to know what it means (NaN). Can conformation my molecules for example CO2 and CNT cause it? Best Regrads Reza Kalantari-Nezhad PhD. Student AmirKabir

Re: [SIESTA-L] TranSiesta

+44/0) 1223 333450 > > emi...@esc.cam.ac.uk , > > http://www.esc.cam.ac.uk/~emilio <http://www.esc.cam.ac.uk/%7Eemilio> > > > > > > -- > Emilio Artacho > > Department of Earth Sciences, University of Cambridge > Downing Street, Cambridge CB2 3EQ, UK > Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 > emi...@esc.cam.ac.uk, http://www.esc.cam.ac.uk/~emilio > -- Eradatmand Reza Kalantari-Nezhad PhD. Student AmirKabir University of Technology Home: +98-21-77465193 Mobile: +98-912-7633204 Mobile: +98-935-2578543

[SIESTA-L] Problem in converging of ordern solutionmethod for medium size system

user) but it never convergs by ordern solutionmethod. Would you please help me? Runing in ordern is very important for me becuase my final system have about 3000 atoms. Best Regrads Reza Kalantari-Nezhad PhD. Student AmirKabir University of Technology Home: +98-21-77465193 Mobile: +98-912

[SIESTA-L] ON.ChemicalPotentialUse in parallel mode

se it becuase in parallel run mode, an error appears which say there is error in MPI-AllReduce. Normally I can run on my machine OrderN simulation and this error only happens when I use ON.ChemicalPotentialUse flag in my input file. Would you please help me? Best Regards Reza Kalantari-Nezhad

[SIESTA-L] How can I make a crystal geometry file?

Dear All Siesta Users Hello, I need to make geometry and bonding file for a crystal (for example Au) but I don't know which software or code can do it. There is a commericial software but it is too expansive. What can I do? Thank you very much for your attentions. Best Regrads