Re: [QE-users] Inverse of S operation

Correct on both counts - Paolo On Sun, Jul 14, 2019 at 2:35 AM John McFarland wrote: > I think I have the answer. The subroutine S^-1 is sm1_psi and S only > changes if the ion positions change. > > Get Outlook for Android > > -- > *From:*

Re: [QE-users] Fermi Level at Valence Band

On Tue, Jul 16, 2019 at 8:34 PM Latifur Rahman Tanzil < latif.tanzil...@gmail.com> wrote: The Fermi level should be at the middle of Valence Band and Conduction > Band. Why does it pin to valence band every time a semiconductor dos is > calculated ?? > the code knows nothing about the correct

[QE-users] Calculating the Madelung potential with QE

Hello, I am currently working on a supercell slab model of an ionic crystal and wanted to calculate the Madelung potential for atoms at the surface of the slab. I suspect that I can do this using pp.x, but am unsure of which plot_num will do that for me, if any of them will. Thanks, --

[QE-users] Fermi Level at Valence Band

Dear all, I am facing a problem for finding out the DOS of a semiconductor material. The Fermi level should be at the middle of Valence Band and Conduction Band. Why does it pin to valence band every time a semiconductor dos is calculated ?? Thank you !!! Md. Latifur Rahman EEE BUET

Re: [QE-users] Odd number of electrons yields even total magnetization

Hi, Sodium metal has an odd number of electrons per primitive unit cell (which contains a single atom), and however is nonmagnetic. The same applies to aluminum. This is the result of having a large overlap between orbitals, making the (in principle) spin up and spin down energy separation

Re: [QE-users] Odd number of electrons yields even total magnetization

Dear Farah, I stumbled upon that work and an older question of yours in the forum similar to mine for that very FG system. Even if our systems are different, did you notice whether having the right magnetisation had a large effect on the final energies/electronic structure? I'm not concerned

Re: [QE-users] Odd number of electrons yields even total magnetization

​Dear Carlos, If everything in your input file is OK, when DFT suffers so much from self interaction error, e.g. for a highly correlated system, this may happen. Please see : " Carbon 144, 615 (2019). Best wishes, Farah. On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" wrote: >

[QE-users] Odd number of electrons yields even total magnetization

Hi, I have a system consistent of a diamond slab with a boron substitutional defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The system has an odd number of electrons (487) and I run a spin polarized (nspin=2) structural relaxation (see attached). One would expect an odd

[QE-users] noise in beta-projectors of f angular momenta

Dear all, I have found some strange noise in the beta-projectors of the f angular momentum channels of f-element pseudos at small grid radii (see e.g. the picture attached for the f-channels of the U.pbe-spfn-kjpaw_psl.1.0.0.UPF pseudo from the QE webpage). This noise is only present in the