[SIESTA-L] correction to subject: transiesta yields negative total energy and TBTrans starts with positive total energy

Hi, Sorry for the error in the subject of the previous message: it should be "SIESTA yields negative total energy and TranSIESTA starts with positive total energy" Neculai *** N. Plugaru National Institute for R in Microtechnologies

Re: [SIESTA-L] forcesToMaster: Etot or free energy?

Hi Alberto, thank you for the detailed clarification. I don't know whether there's a universal convention which energy to pass to a socket. I know that FHI-Aims sends the free energy, and that i-PI is designed to be agnostic about the "force codes" it uses. I-PI uses DFT codes as well as

[SIESTA-L] transiesta yields negative total energy and TBTrans starts with positive total energy

Dear SIESTA community I attempt to perform conductance calculations on a heterostructure with two interfaces, (slab geometry) which was previously relaxed and then the SCF calculation produced correct results. I use SIESTA v4.1-b4, Compiler version: ifort (IFORT) 18.0.5 20180823, PARALLEL