Re: [QE-users] fft order too large

Because symmetries are computed anyway, then the number of symmetries is set to 1. The information on fractional translations is thus still there. Updated patch attached Paolo On Thu, Apr 25, 2019 at 4:21 PM Thomas Brumme wrote: > Dear Paolo, > > thanks. The patch is working. Yet, I don't

Re: [QE-users] fft order too large

Dear Paolo, thanks. The patch is working. Yet, I don't understand why. Usually activating tefield disables symmetries, so the fractional translations shouldn't be important. Anyway, it works :) Thomas On 4/25/19 3:37 PM, Paolo Giannozzi wrote: Very funny. I think I know why: it's a highly

Re: [QE-users] fft order too large

Very funny. I think I know why: it's a highly nonlocal effect of a small change I recently did to get rid of an old and annoying problem with fractional translations not commensurate with FFT grid. Apparently the code found a fractional translation 1/13 and tried to make the FFT grid commensurate

Re: [QE-users] Spin-orbit coupling (SOC) calculation with ultrasoft pseudopotential (USPP) using QE?

it is said that the option *lspinorb= .TRUE.* works only for PAW potentials and is not supported for ultrasoft pseudopotentials. This is not true, spin orbit works perfectly fine with ultrasoft. This also shows why it is important to get help about Quantum-ESPRESSO from a reputable source,

Re: [QE-users] assume_isolated=2D

Thanks Thibault, this is exactly what I was looking for! Michal On Thu, 25 Apr 2019 at 11:17, Thibault Sohier wrote: > Dear Michal, > > The first statement is incorrect: centering the slab around 0 is NOT > necessary for the assume_isolated=‘2D’ flag to work. Somehow, it makes > more sense

[QE-users] Spin-orbit coupling (SOC) calculation with ultrasoft pseudopotential (USPP) using QE?

Dear QE users, I recently calculated the band structure of the Tantalum Arsenide (TaAs) with SOC using the Projector Augmented Wave (PAW) pseudopotential. I got a result which is not consistent with what exists in the literature. Actually, when we include the SOC a small gap should open up at the

Re: [QE-users] assume_isolated=2D

Dear Michal, The first statement is incorrect: centering the slab around 0 is NOT necessary for the assume_isolated=‘2D’ flag to work. Somehow, it makes more sense intuitively, at least to me, but I guess it depends on how you imagine your cell. Anyway, everything should work fine wherever

Re: [QE-users] Error with IFC generation

Using, shengBTE I generate my displaced super-cell files, and then use these as input files by Quantum Espresso for calculating the forces arising from atomic displacements. Then, I generate the force constants using those files. But, the force constants which I am getting tends not to decay

Re: [QE-users] Inconsistency between DOS and Band structure

If you are using a broadening, no, there is no inconsistency. On Thu, Apr 25, 2019 at 3:30 AM Shishir Timilsena wrote: > Is it correct ?? seems inconsistency... > > > > > > Shishir Timilsena > St. Xavier's College > Kathmandu, Nepal > ___ > Quantum