[QE-users] Accuracy conduction bands

Hi QE experts, For my project I will need momentum matrix elements between valence and high-lying conduction bands. For MgO, using bands.x, I was able to calculate the momentum matrix elements p_mn. The problem is that the magnitude |p_mn| between a valence band and a high-lying conduction

[QE-users] pw.x Bands Calculation not Converging for Ba4Sn9Bi3

Hi everyone, The compound Ba4Sn9Bi3 is rather complex, with 32 atoms in the unit cell. I've tried a couple ways to make the calculation converge, setting the mixing_beta = 0.2, decreasing the k point count to just 6 total k-points, as well as increasing the degauss value, degauss = 0.1, but to no

[QE-users] Fw: Oxidation-State Constrained DFT

Hi,  I sent the below last month but did not receive a reply. - Forwarded message - From: "Ganapati Natarajan" To: "users@lists.quantum-espresso.org" Cc: Sent: Thu, 18 Jun 2020 at 17:05 Subject: Oxidation-State Constrained DFT Dear all, I am interested in using the method

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

I am sorry, I may not be familiar with the terminology. You want to run a simulation with constant applied potential? Do you plan to do a molecular dynamics simulation or just total energy/geometry relaxations? With Environ you can perform simulations with constant electrode charge, which can

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

Dear Oliviero, Thank you very much for your detailed explanation! I would just like to ask you if it is possible to make a constant mu calculation with environ. I've read in the manual that this requires ESM, but I don't know if this is compatible with the environ setup. Thank you again. Best,

[QE-users] Enquiry about the k point error in nscf calculation

Dear All, I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 41 by 41 by 1 for the scf calculation of my slab system. Then, I followed the tutorial on the following official link to interface with WANNIER90.

[QE-users] functional in pseudopotential files for Van der Waal correction

Dear QE users, I am trying to introduce non-local vdw correction to my calculation by using input_dft = 'vdW-DF', which means sla+pw+rpb +vdw1 functionals are used in dft calculation. But only PBE is included in mypseudopotential file. So I want to ask: Are these functionals are all read from

Re: [QE-users] Different kinds of pseudopotentials used in one calculation

On 22/07/2020 12:40, Leo Yang wrote: Dear QE users, I have a question: Is that forbidden to use two different type of pseudopotentials in one calculation (e.g. Use norm-conserving pseudopotential for C, ultrasoft pseudopotential for O)? Could it produce any error? It will be very appreciated

[QE-users] Different kinds of pseudopotentials used in one calculation

Dear QE users, I have a question: Is that forbidden to use two different type of pseudopotentials in one calculation (e.g. Use norm-conserving pseudopotential for C, ultrasoft pseudopotential for O)? Could it produce any error? It will be very appreciated if you can solve my silly problem.

Re: [QE-users] [EXT] External electrical field through point charge

Thanks Oliviero I will test that! Best regards Dominik > Hi Dominik, > > Environ (www.quantum-environ.org) allows > to add both a homogeneous electric field and fixed charges in your > simulation cell. Fixed charges can be planes of charges, lines of charges, >