Re: [SIESTA-L] Total energy

Hi again, On 22/06/2022 19:27, Francisco Garcia wrote: Thank you very much for the reference! I'll use E=1/2(Etot +FreeEng) for my E-V equation of state fit. I noticed that for semiconductors, Etot = FreeEng; it is in metallic systems Sure, because semiconductors do have an energy gap.

Re: [SIESTA-L] Total energy

Hello, May I contribute my 0.01 ?. According to Eq.(21) in, Kresse & Furthmüller, Comp. Mat. Sci. 6 (1996) 15-50 a good estimate for the (T=0K) DFT energy is 1/2(Etot +FreeEng), and this is the recipe I've always used. Regards, Roberto On 22/06/2022 13:11, Francisco Garcia wrote: Thanks 

[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank

Hello How to solve the Error of (arch.make) during the compilation of Siesta ?! Please Help !! -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

Re: [SIESTA-L] Total energy

Thank you very much for the reference! I'll use E=1/2(Etot +FreeEng) for my E-V equation of state fit. I noticed that for semiconductors, Etot = FreeEng; it is in metallic systems that I see differences between Etot and FreeEng (with FreeEng being lower). In this regard, using the average of the