Re: [Pw_forum] Carrier concentration in Si

e integral the FD distribution, centered on the Fermi energy, from the LUMO up to infinity, which you can do analytically and depends only on the band gap. kind regards On Tuesday, September 15, 2015 10:57:27 AM Khara, Galvin wrote: > Hey, > > I was wondering if there was a (relatively) s

[Pw_forum] Carrier concentration in Si

Hey, I was wondering if there was a (relatively) straightforward way of calculating the carrier concentration of a system using quantum espresso? I want to apply an electronic temperature using fermi-dirac smearing, and calculate the carrier concentration for Silicon at various electronic tempe

[Pw_forum] HSE Si Lattice Parameter

Hey, I've tried to calculate the lattice parameter of silicon using the HSE hybrid in qe, however, when I do a number of scf simulations at various lattice parameters, the value I get which minimises the total energy is 10.22500 Ry, however, the stress value for this simulation is actually ext

[Pw_forum] HSE Elevated Electronic Temperatures

Hey, Is it possible to actually examine the hybrid functionals within espresso at elevated electronic temperatures? I've applied fermi-dirac broadening, and the relevant temperature I want (25,000 K converted to Ry), however again I'm getting a very strange behaviour when trying cut off energy

Re: [Pw_forum] Silicon HSE Problem

To: PWSCF Forum Subject: Re: [Pw_forum] Silicon HSE Problem In my knowledge HSE06 is with 0.2 screening parameter and if you convert 0.106 to A^-1 then its 0.106/0.529=0.2. There is HSE03 also, I don't remember the screening parameter there. On Fri, May 22, 2015 at 5:04 PM, Khara, G

Re: [Pw_forum] Silicon HSE Problem

Angstroms^-1. And I think PWSCF accepts screening parameter in Bohr^-1. So 0.0916 would correspond to ~0.173A^-1. On Fri, May 22, 2015 at 11:41 AM, Khara, Galvin mailto:galvin.khara...@ucl.ac.uk>> wrote: Hey, Thanks for your reply. Using an ecut of 60 Ry, a 8x8x8 kpoint grid (and also an

Re: [Pw_forum] Silicon HSE Problem

ome_value2-#some_value1 On Wed, May 20, 2015 at 6:54 PM, Khara, Galvin mailto:galvin.khara...@ucl.ac.uk>> wrote: Hey, I'm getting a value of 5.445 Angstroms for my lattice paramter, which is pretty close to the value quoted by Heyd (5.45), and that using a different screening param

Re: [Pw_forum] Silicon HSE Problem

t. values. cheers Layla 2015-05-14 13:05 GMT+02:00 Khara, Galvin mailto:galvin.khara...@ucl.ac.uk>>: Hey, By using a value of 0.096, (Heyd recommends using a value smaller than 0.15 to reproduce accurate band gaps in semi-conductors), my cutoff energies oscillate as follows; (scf energ

Re: [Pw_forum] Silicon HSE Problem

Layla 2015-05-12 15:19 GMT+02:00 Khara, Galvin mailto:galvin.khara...@ucl.ac.uk>>: Hey, Sorry to bring up an old topic, but from reading the HSE paper, I need the screening parameter to be between 0.1 and 0.2 for a correct band gap calculation in silicon. Is it a bad idea to us

Re: [Pw_forum] Silicon HSE Problem

small enough at the borders you may find funny results). cheers Layla 2015-04-10 15:20 UTC+02:00, Khara, Galvin : > ?Hey, > > > > I've been trying to use the HSE hybrid in QE to do some simulations on Si. > I'm finding that increasing my ecutwfc is causing the total

Re: [Pw_forum] Silicon HSE Problem

. (in principle this parameter control the decay of the short range part of the coulomb potential in your cell. If the short range part is not small enough at the borders you may find funny results). cheers Layla 2015-04-10 15:20 UTC+02:00, Khara, Galvin : > ?Hey, > > > > I'v