[QE-users] Problem with Parallelization of Hp.x

Hello everyone, I am trying to replicate the U+V calculations for LiMnFePo4 as described in Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory." arXiv preprint arXiv:2203.15684 (2022).

Re: [QE-users] Charge density difference of two structures that are a bit different (cell+geometry)

Dear Ariadni You may manually define all the grids in the pw.x input (look inside INPUT_PW.txt). However, in my experience, when you try to calculate difference density maps in structures in which the atoms don't hold the very same positions you obtain strong oscillations due to the

[QE-users] Charge density difference of two structures that are a bit different (cell+geometry)

Dear all, I am trying to calculate the charge density difference of two structures. The two structures are a bit different in the sense that the second one is a bit distorted (cell+structure) with respect to the first one, but they have the same number of atoms. I searched in the mailing list,

Re: [QE-users] hp.x : Error in routine hp_readin (1):

On 01/12/2022 15:25, PURINUT SAE-FU wrote: Without the commas, the error will occur. I'm not sure that are the commas necessary I am sure that commas are NOT necessary Purinut Sae-fu Ph.D. Student, Department of Physics, Faculty of Science, Mahidol University, Thailand

Re: [QE-users] hp.x : Error in routine hp_readin (1):

On 01/12/2022 11:49, PURINUT SAE-FU wrote: After I used the command as the following   ./../hp.x input.file | tee output.file this cannot work. THIS can work: "hp.x -i input.file ..." Paolo The problem is solved. Thank you Purinut Sae-fu Ph.D. Student, Department of Physics, Faculty

Re: [QE-users] Applying assume_isolated="2D" to modified anatase surface

Hello These are your axes 0.000 3.000 0.000 1.000 -0.000 -2.539341738883929 8.551 0.000 0.000 And this is the complaint of the code 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y

[QE-users] Parallelization and Input/Output of wfc in QE

Dear Dr. Pietro, Kindly ignore my last message. I am able to see the equations by clicking at the links given in the end of your post. Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

[QE-users] Parallelization and Input/Output of wfc in QE

Dear Dr. Pietro, Thank you for your reply. I am sorry that I am not able to see the Figures. Can you kindly repost them or I am not able to see them as I am just clicking the link which is redirecting to the Quantum Espressso forum page. Regards, Krishnendu

[QE-users] Applying assume_isolated="2D" to modified anatase surface

Dear QE users, I recently learned that you have to apply a dipole correction when adsorbing molecules onto a surface when working under PBC. I know you can do this manually via the dipfield option, but the assume_isolated=”2D” option should have the same effect with the added benefit of

Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

Hi Iurii, Thank you for comments. What I understood, is that it helps to distinguish at least two cases: 1- If the energy of the final scf is more or less the same with that of vc-relax, but the final pressure is large, then the cure is just to increase ecut. 2- If the energy of the final

Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

> What are the advantages of this choice? Without this "trick", for some systems the final SCF calculation might not converge to the same ground state as in the vc-relax run. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal