[QE-users] refractive index using epsilon

but there is a drastic reduction in the refractive index. I would be grateful if someone could justify the reason for this and make a suggestion to resolve it. Bests -- *Seyed Mehrdad Zamzamian, PhD.* Shahid Beheshti University Tehran, Iran ___ Quantum

[QE-users] Dissociation energy of vacancies in solids

With regard to QE users what is the best way to calculate the dissociation energy of vacancies in metals using QE? Is it correct to calculate like this: E(dis)=E(metals with 3 vacancies in a cluster)- E( metals with 2 vacancies in a cluster)-E(one isolated vacancy) or this is a correct

Re: [QE-users] NEB calculation

gt; > > On 17/09/2019 09:12, mehrdad zamzamian wrote: > > Hi all dear QE users > > I want to calculate the vacancy migration in alpha-Fe. I defined 2by2by2 > > supercell and used NEB but i could not achieve any convergence or a > > proper result. searching in archives

[QE-users] NEB calculation

Hi all dear QE users I want to calculate the vacancy migration in alpha-Fe. I defined 2by2by2 supercell and used NEB but i could not achieve any convergence or a proper result. searching in archives did not help. at the end of this message is my input and a part of the output. I tested various

[QE-users] convergence in NEB

Hi all dear QE users I want to calculate the vacancy migration in alpha-Fe. I defined 2by2by2 supercell and used NEB but i could not achieve any convergence. searching in archives did not help. at the end of this message is my input and a part of the output. I tested various changes like k-point,

Re: [QE-users] higher total energy in the last stage of vc-relax

un 1, 2019 at 11:27 PM Kevin May wrote: > Hi Mehrdad, > > On Sat, Jun 1, 2019 at 1:58 PM mehrdad zamzamian < > mehrdad.zamzam...@gmail.com> wrote: > >> With regard >> Dear Kevin >> 1) Actually, my reference is computational material science 44(2008) >> 6

Re: [QE-users] higher total energy in the last stage of vc-relax

Fe3C)- E(Fe3C with lack of one Fe atom)- E(single Fe) 3) thanks very much for the reference Rev. Mod. Phys. 86, 253 (2014). regards Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmail.com On Fri, May 31, 2019 at 4:24 AM

Re: [QE-users] higher total energy in the last stage of vc-relax

is more precise than my calculation!). according to my PP in this calculation, it is suggested to use non-polarized spin. i really do not know what parameter can i changed to achieve 1.6 eV. In addition, your food for the brain is some hard to be digested! Regards Seyed Mehrdad Zamzamian Sharif

Re: [QE-users] higher total energy in the last stage of vc-relax

. i used two USPP-PBE for Fe and C. how can i find the best spin polarization for the Fe3C system. I used non-polarized! Thanks and regards Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmail.com On Tue, May 28, 2019

[QE-users] higher total energy in the last stage of vc-relax

the uprising, how has convergence been achieved? [image: optimize-test1.png] Thanks Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmail.com ___ Quantum ESPRESSO is supported

[QE-users] convergence NOT achieved

2.976891 C 0.618742 5.054480 2.519058 C 4.411438 1.684827 1.971786 C 1.896348 1.684827 0.273636 C 3.133833 5.054480 4.217209 Thanks Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmai

[QE-users] USPP-GGA

With regard In order to calculate some properties, i need a USPP-GGA for both Fe and C. Are there such potentials available for quantum espresso? Thanks Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmail.com

Re: [QE-users] vacancy formation energy

-correlation functional, but i cannot find this PP in the site. Is there any way to have these PPs? Thanks Seyed Mehrdad Zamzamian Sharif University of Technology, Tehran, Iran Energy engineering department E-mail: mehrdad.zamzam...@gmail.com On Fri, May 10, 2019 at 1:07 AM Giuseppe Mattioli

Re: [QE-users] vacancy formation energy

! This time it was so closer to 1.6 eV, but it still has almost 37% error!! I checked various configurations for isolated Fe (changing magnetization, E_cut, cell size and...) but the best result was this 2.2 eV. I appreciate any suggestions. Thanks Seyed Mehrdad Zamzamian Sharif University

[QE-users] vacancy formation energy

with regard I want to calculate vacancy formation energy in Fe3C. I calculated the following results by using these two pp: Fe 55.84500 Fe.pbe-nd-rrkjus.UPF C 12.01070 C.pbe-rrkjus.UPF total energy of 64 atoms= -2860.35431865 Ry total energy of 63 atoms (removing a Fe atom)=

[QE-users] Calculating formation energy of the defect

Hi all dear QE users I'm working on the formation energy of a single Fe vacancy in Fe3C (cementite). It seems that we can calculate this parameter by: Eform=EFe31−xCtot–EFe3Ctot+x⋅EFetot, where the first term is the total energy of Fe3C with a Fe vacancy, the second one is the total energy of Fe3C