Re: [SIESTA-L] MPI Help

Hi Daniel, That's very nice! However, one suggestion for this implementation: why not just run each image as a separate siesta calculation in parallel, one image after the other, over the processors that have been allocated? For example, suppose you do a NEB with 8 images, each of which with 150 a

Re: [SIESTA-L] How to apply gate voltage in transiesta

Dear Jeffei: Yes, any modification of the code tends to be non-trivial in general. I will give you more details about it when I may gather them, I would not know at the moment. And we will certainly include the Gate Voltage implementation (from ourselves or eventually frorm some user) since it s

[SIESTA-L] MPI Help

Hello SIESTA community, I am in the process of writing an implementation of the Nudged Elastic Band method for SIESTA (2.0.2). I have a pretty good idea of how I am going to program the modules and and merge it with the current version, but I have no MPI programming experience. I am not too worri

[SIESTA-L] MPI help

Hello SIESTA community, I am in the process of writing an implementation of the Nudged Elastic Band method for SIESTA (2.0.2). I have a pretty good idea of how I am going to program the modules and and merge it with the current version, but I have no MPI programming experience. I am not too worrie

[SIESTA-L]

Hello SIESTA community, I am in the process of writing an implementation of the Nudged Elastic Band method for SIESTA (2.0.2). I have a pretty good idea of how I am going to program the modules and and merge it with the current version, but I have no MPI programming experience. I am not too worrie

[SIESTA-L] MPI help

Hello SIESTA community, I am in the process of writing an implementation of the Nudged Elastic Band method for SIESTA (2.0.2). I have a pretty good idea of how I am going to program the modules and and merge it with the current version, but I have no MPI programming experience. I am not too worri

Re: [SIESTA-L] How to apply gate voltage in transiesta

Dear Jeffei, I a normal calculation, you would want the Hartree to *match* between the leads and the scattering region. Since the potential is defined up to a constant, this matching is done *by hand*, by using some appropriate flags (don't know them by heart). So that at a given location (a m

[SIESTA-L] TranSIESTA School - Detailed Program

Dear All, Below you will find the detailed program of the TranSIESTA School. The application form can be found at: http://www.cesca.es/en/promocio/aula/index.html#transiesta In case of minor changes to the program, at this address you will also find it's most updated version. Best Regards, Fr

Re: [SIESTA-L] How to apply gate voltage in transiesta

Dear Jose, Thank you very much for your reply. For transport calculation, gate voltage is sure an important parameter. In the manual of TranSIESTA-C, it says: ''the electrostatic effect of the gate electrode is simulated by simply shifting the scattering region part of the Hamiltonian with the gat

Re: [SIESTA-L] Problem with DM.InitSpin

Hi Arun, The fact that you initialize the atomic spins does not guarantee the convergence to a state with spins of the same initial sign. Depending on the system, it could have many different (meta-stable) magnetic states, and for a given fixed geometry, it's SCF that would determine it, ultimatel