Re: [SIESTA-L] Vacancy formation energy

Hi Roberto, I think the signs are wrong. You want to do this reaction: Si_64 - Si_63 + V_Si + Si_somewhere and the formation energy is Ef = E_products - E_reactants thus, you need to do Ef = Et(63+Vacancy) + Et(64)/64 - Et(64) where Et(64)/64 really means the energy that you assign to

Re: [SIESTA-L] External E field

Ricardo Faccio wrote: Dear Siesta users I'm trying to apply the external field routine to a graphene nano-ribbon. In this case the a-axis is the bulk one, while b a c axis are quite large in order to generate a chain. The run starts normally, but i found this error message, and it is

Re: [SIESTA-L] Yet another compilation trouble

Dear Vasilii, I think that stdin redirection under MPI is not defined in the standard, and thus each implementation makes its own thing. In my case (MPICH2 version 1.0.3) they only supported slow, low volume stdin input. I had to give the input file as an argument instead of redirecting