Re: [QE-users] Using h_psi

Thank you Paolo! ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Simulation of metal ions

Greetings Experts, I wish to simulate my system of heavy metal ions like Fe+3 adsorbed on a Si slab. I usually use revPBE for adsorption simulations. I had an idea of generating the required pseudopotential with the electronic configuration of Fe+3 and keeping other parameters the same as Fe. Can

Re: [QE-users] ibrav (QE)

Also with ibrav=0 for a centred cubic structure, I used 2 atoms (0 0 0) and (0.5 0.5 0.5). On the other hand, with ibrav=3 for cc structure I use a single atom (0 0 0) and I saw my structure on xcrysden ... its well built so I didn't understand why with ibrav=0 the filling of d shell is bad.

Re: [QE-users] Regarding GGA+U+SOC implementation in Quantum espresso code.

Looks clear to me. GGA+U is sometimes hard to converge, non collinear calculations are notoriously hard to converge, hard + hard = very hard Paolo On Wed, Mar 3, 2021 at 2:29 PM SOUMYAKANTA PANDA via users < users@lists.quantum-espresso.org> wrote: > Thanks for the reply. > yes it is converged

Re: [QE-users] ibrav (QE)

Please plot them with the same x and y ranges and dimensions. On Wed, Mar 3, 2021 at 2:34 PM sally issa wrote: > > Thank you for your answer. No they are not the same, you fint here in > attachement that when i use ibrav=0 and I define the cell parameter for > sur, I find this fillings with

Re: [QE-users] ibrav (QE)

Thank you for your answer. No they are not the same, you fint here in attachement that when i use ibrav=0 and I define the cell parameter for sur, I find this fillings with this same range of x. Thank you Sally ISSA From: users on behalf of Lorenzo Paulatto

Re: [QE-users] Regarding GGA+U+SOC implementation in Quantum espresso code.

Thanks for the reply. yes it is converged without taking SOC. But, when i am trying to switch on the SOC it shows: convergence not achieved after iterations. Best Regards, Soumyakanta Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar On Wed, Mar 3, 2021 at

Re: [QE-users] Regarding GGA+U+SOC implementation in Quantum espresso code.

Dear Soumyakanda, from a very quick look at your input it seems fine to me. Does it crash after some iterations or right at the start? do you get convergence if you switch off the U or the SOC? Good luck, Matteo Il giorno mer 3 mar 2021 alle ore 11:17 SOUMYAKANTA PANDA via users <

Re: [QE-users] ibrav (QE)

They look pretty much the same to me, except being plot with a different range along x -- Lorenzo Paulatto - Paris On Mar 3 2021, at 1:55 pm, sally issa wrote: > > I try to calculate the density of state of Nb which is stable in centered > cubic. To do this I use ibrav = 0 and identify the

[QE-users] ibrav (QE)

I try to calculate the density of state of Nb which is stable in centered cubic. To do this I use ibrav = 0 and identify the cell_parameter. but with ibrav = 0 I get a number of electrons from the shell d = 7 electrons (instead of 10). I tried to do this with ibrav = 3 which is good for the

[QE-users] Regarding GGA+U+SOC implementation in Quantum espresso code.

Hi users, I am trying to calculate the band structure and density of states by using GGA+U+SOC for the sriro3 compound. however i am getting an error message like : Internal error, convergence has not been achieved. Is GGA+U+SOC implemented on Quantum espresso ? here i am attaching my input file