Re: [QE-users] Differences between projwfc.dat and atomic_proj.xml

It seems to me that in the output we print the the square of the projections, symmetrized, while the xml file contains the projections, not squared and not symmetrized Paolo On Wed, Apr 6, 2022 at 4:38 PM Léo Gaspard wrote: > Sorry I forgot to add the files, they are attached in this mail

[QE-users] How to choose the pseudopotentials for CPMD simulation of the reduction of iron oxides (Fe2O3, Fe3O4 and FeO) by H2

Dear QE-Users, I am planning to do some CPMD simulation about iron oxides (Fe2O3, Fe3O4 and FeO) and their reactions with hydrogen at high temperature using cp.x of QE 7.0. My goal is only to try to simulate the reduction process in atomistic scale, and the CPMD trajectory results should

Re: [QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Dear Kejiang Only EXX functionals such as PBE0 or HSE significantly increase the computation time. DFT+U has been primarily developed as a cost-effective method to correct delocalization errors in the case of localized shells such as those present in transition metal oxides. There are

[QE-users] 回复: Difference between pw.x and cp.x for relax, ve-relax calculation

Dear Giuseppe, Thanks for your kind explanation. As per your suggestion, it might be better to do 'vc-relax'/'relax' only with pw.x, while do CPMD only with cp.x. But we should try to keep the parameters (such as, nspin, tot_magnetization, lda_plus_u, Hubbard_U(i), degauss, smearing, ...) being

[QE-users] 回复: Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Thanks a lot for sharing this good paper, Nicola. I will read this paper and use dft+hubbard in the future calculation for iron and its oxide. All the best, Kejiang -邮件原件- 发件人: users-boun...@lists.quantum-espresso.org 代表 Nicola Marzari via users 发送时间: 2022年4月7日 18:58 收件人:

[QE-users] 回复: Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Dear Giuseppe, Thanks a lot for your prompt response and sharing your experience. Yes, I found that there are parameters (nspin, tot_magnetization, lda_plus_u, Hubbard_U(i)) that can be used to set spin, magnetism and U in cp.x. But after I set these parameters (nspin = 2 , tot_magnetization=0,

Re: [QE-users] Difference between pw.x and cp.x for relax, ve-relax calculation

Dear Kejiang As a very general rule, partially depending on the history of the codes included in the QE distribution, pw.x is the "engine" for electronic structure calculations (including geometry and cell optimizations, but also Born-Oppenheimer MD simulations), and cp.x the "engine"

Re: [QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Thanks Giuseppe, couldn't agree more! Never being one to miss an opportunity to promote dft+hubbard, I would also add that these functional can be also more accurate, because they screen a fock-like term with awareness of the local bonding - see Iurii's just-out work on batteries:

[QE-users] Constrained DFT Calculations

Hello, I would like to perform geometry optimizations constraining the spin density on certain atoms in a system. >From what I have read in some published works, there is an available >implementation of constrained DFT in Quantum Espresso. However, I am not able >to find in the

Re: [QE-users] Symmetry dependent convergence

Hello Franklin, IMO, the cutoff of 41 Ry is too short for a proper and stable structure convergence. How does the stress tensor compare at the last step of vc-relax, and at the verification step (latest stress tensor written in the output file)? I'm more familiar with organic systems. But I

Re: [QE-users] Symmetry dependent convergence

On Thu, Apr 7, 2022 at 3:21 PM Bidault, Xavier wrote: Just my 2 cents. > I appreciate your 2-cent contribution, but none of your observations is relevant to this case. About the original post: while I think that options "noinv" and "nosym" are a disgrace, I agree that one should obtain the

[QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Dear QE-Users, I am planning to do some CPMD simulation about iron oxides (Fe2O3, Fe3O4 and FeO) and their reactions with hydrogen at high temperature using cp.x of QE 7.0. As it is well known that spin and magnetism are the most fundamental characteristics for iron and its oxides, we should