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. Sme

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

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  f

Re: [SIESTA-L] Total energy

Thanks for your response Prof. Artacho! So if I have a situation like below for a large metallic system in which FreeEng is lower than Etot, should I use Etot? Specifically, if I want to plot the E-V curve from single point runs to obtain the equation of state I should use Etot instead of FreeEng

Re: [SIESTA-L] Total energy

On 20 Jun 2022, at 17:16, Francisco Garcia mailto:garcia.ff@gmail.com>> wrote: Dear users, In metallic systems with a fairly sizable electronic smearing temperature T, is it accurate to claim that (i) in a single point calculation, the free energy is the representative energy of the syst

[SIESTA-L] Total energy

Dear users, In metallic systems with a fairly sizable electronic smearing temperature T, is it accurate to claim that (i) in a single point calculation, the free energy is the representative energy of the system (due to the addition of -TS to the total energy U) (ii) in a variable cell optimizat

Re: [SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell.

Hi Yang Mino, Try running the perfect lattice case also using 39 unit cells. Check the parameters (e.g. k-point mesh) are the same as in the stacking fault run. Thus you'd have two calculatins fully comparable. Hopefully, the deffect energy will be positive. Good luck, Roberto On 04/12/18 06:54

[SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell.

Dear users.I'm trying to calculate the energy of stacking fault energy of wurtzite GaN. I firstly have optimized the unit cell of GaN. I changed the volumes of a unit cell from 98 to 110% using an experimental value and applied siesta calculation with lattice parameters o

[SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell.

Dear users.I'm trying to calculate the energy of stacking fault energy of wurtzite GaN. I firstly have optimized the unit cell of GaN. I changed the volumes of a unit cell from 98 to 110% using an experimental value and applied siesta calculation with lattice parameters of dif

Re: [SIESTA-L] Total Energy calculations with a H+ ion

hiI want to relax this nanoribbon , but that is not be relaxedplease help methe file and figure were jointed On Wednesday, June 3, 2015 6:04 PM, Herbert Fruchtl wrote: H+ has no electrons, so the electronic energy is 0. I don't know to what extent this is "the right zero" if you

Re: [SIESTA-L] Total Energy calculations with a H+ ion

H+ has no electrons, so the electronic energy is 0. I don't know to what extent this is "the right zero" if you have a pseudopotential rather than a point-charge nucleus. Even if this was not the case (i.e. if you have a larger ion), one has to be careful with charged unit cells. SIESTA (and a

Re: [SIESTA-L] Total Energy calculations with a H+ ion

Hello, Could it be a solution to generate a pseudo for the charged H? Regards, Camps On Wed, Jun 3, 2015 at 10:13 AM, Nicolas Leconte wrote: > James, you are right about the reason SIESTA is complaining. I had the > same problem long time ago, and I did not find any other solution but to > re

Re: [SIESTA-L] Total Energy calculations with a H+ ion

James, you are right about the reason SIESTA is complaining. I had the same problem long time ago, and I did not find any other solution but to replace H+ with H. Probably not that big a problem because Netcharge is not doing anything local anyhow, cfr Nick's comment. And if your graphene system is

Re: [SIESTA-L] Total Energy calculations with a H+ ion

NetCharge 1. does not yield an H+ plus graphene (I would be surprised), rather it would more likely be graphene+1 plus H. Be careful here... 2015-06-03 14:44 GMT+02:00 James Lawlor : > Hi, > > I'm trying to do calculate the binding energy of H+ with graphene, so this > involves finding the total

[SIESTA-L] Total Energy calculations with a H+ ion

Hi, I'm trying to do calculate the binding energy of H+ with graphene, so this involves finding the total energies of 3 systems - H+ isolated, graphene isolated, and the combined system. My current method is to use "NetCharge 1.0" in the input files of the isolated H+ and the combined systems, w