Re: [SIESTA-L] Strange force/stress behavior in transiesta 4.1-b4

Dear Nick, Thanks for your answers. We see then that some of the workarounds we had been considering with little justification (ie constraining atoms in the device close to the electrodes) may not be as unjustified, after all! Thanks again, Xavier On 03/29/2019 07:38 AM, Nick Papior wr

Re: [SIESTA-L] PHtrans

Hi, Den søn. 31. mar. 2019 kl. 22.02 skrev Rodrigo Garcia Amorim < rgamo...@id.uff.br>: > Dear developers, > > I saw in the manual that is possible calculate the phonon > transmission. Regarding this topic, my questions are: > > 1) Could I use similar setup of transport calculation? > Yes and

[SIESTA-L] different energies at the end of siesta output

Hello Siesta experts, Can anyone please tell me what are the different energy values mentioned at the end of any siesta output file? In the tutorials there is the mention of free energy only. Are there any references to know what all these energies are ? Thanks in advance for your help. Regards,