Re: [QE-users] L - ACE scf loop Infinite

I don't know if it means something but i get this warning in every scf cycle: BEWARE: negative dexx: -0.896E-04 Lukas On Sat, May 11, 2019 at 12:47 PM Lukas Razinkovas wrote: > For the ground spin polarized state (without explicit occupancies) > behavior is very simmilar: > > !total

Re: [QE-users] L - ACE scf loop Infinite

Hi It would be useful to have a look at the density of states that you get for the computation without localization, the cell is large enough and the eigenvalues at gamma should already give an indicative DOS. Pietro On 11/05/19 11:47, Lukas Razinkovas wrote: For the ground spin polarized

Re: [QE-users] L - ACE scf loop Infinite

For the ground spin polarized state (without explicit occupancies) behavior is very simmilar: !total energy = -5829.10407211 Ry !total energy = -5826.87468457 Ry !total energy = -5826.90179361 Ry !total energy =

Re: [QE-users] L - ACE scf loop Infinite

Thanks for response. I gonna try ground state and non fractional occupations and report results. Lukas ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] L - ACE scf loop Infinite

I am not sure L_ACE will work well (or at all) with the occupancies you provide. Does it work for a similar system with all states either occupied or empty? Paolo On Tue, May 7, 2019 at 4:13 PM Lukas Razinkovas wrote: > Dear QE users and developers, > > When I turn on L-ACE by setting

[QE-users] L - ACE scf loop Infinite

Dear QE users and developers, When I turn on L-ACE by setting *localization_thr = 0.004* scf calculations never end. Without localization_thr everything works fine. This is how "grep -r "\!" scf.nv.out" looks like: !total energy = -5828.97889022 Ry !total energy

Re: [QE-users] L-ACE

Thank you very much! On Mon, 4 Mar 2019 at 15:58, Paolo Giannozzi wrote: > It is sufficient to specify a nonzero localization threshold > ("localization_thr"). ACE is the default. > > Paolo > > On Mon, Mar 4, 2019 at 4:30 PM Michal Krompiec > wrote: > >> Hello, >> How do I activate L-ACE in QE

Re: [QE-users] L-ACE

It is sufficient to specify a nonzero localization threshold ("localization_thr"). ACE is the default. Paolo On Mon, Mar 4, 2019 at 4:30 PM Michal Krompiec wrote: > Hello, > How do I activate L-ACE in QE 6.4? Just by using ACE and specifying > non-zero localization_thr, for example 0.004 as in

Re: [QE-users] L-ACE

Hi Yes ACE is the default, so no need to activate it. As for the localization it is enough to specify localization_thr > 0. Pietro On 04/03/19 16:30, Michal Krompiec wrote: Hello, How do I activate L-ACE in QE 6.4? Just by using ACE and specifying non-zero localization_thr, for example

[QE-users] L-ACE

Hello, How do I activate L-ACE in QE 6.4? Just by using ACE and specifying non-zero localization_thr, for example 0.004 as in the paper https://doi.org/10.1088/2516-1075/aaf7d4 ? Thanks, Michal Krompiec Adjunct Professor School of Chemistry, University of Southampton Highfield, Southampton SO17