Re: [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics

I think that the autopilot feature predates the 'cg' electron minimization Paolo On Tue, Oct 16, 2018 at 4:19 AM Nam Tran wrote: > I have found that electron_dynamics = 'cg' is not implemented in the code > (cp_autopilot.f90). Is there any special reason for this ?. > > ! ELECTRON_DYNAMICS > !

[QE-users] How to relax Fe(110) surface

Hi, When I relax Fe(110) surface ( 2 iron layers, the bottom layer is fixed),the caculation stoped with:convergence NOT achieved after 200 iterations.But when I add ‘nbnd=380' in the input file,the caculation end with :Total force = 0.001689 Total SCF correction = 0.001787 SCF correction

Re: [QE-users] How to relax Fe(110) surface

Hi Gui, a few things that help convergence: mixing_beta, mixing_mode. Is there a reason you want a certain number of bands? Otherwise smearing will add a suitable number of empty bands anyway. Check out thermo_pw; a really great tool to generate and calculate slab systems:

Re: [QE-users] negative phonon frequency when calculate lambda

Hello Chao, do you mean, if you can compute lambda, or you have computed it already and you are asking if it makes sense? THe big problem with negative frequencies with this kind of system is that you cannot really impose conservation of energy, but as in elph conservation of energy is maybe not

Re: [QE-users] Charge distribution between two separate objects

How did you compute the "charge on water"? Paolo On Mon, Oct 15, 2018 at 5:57 PM Dan Gil wrote: > Dear QE Users, > > I am trying looking at how the electron density redistributes itself when > two objects are in close proximity. The two objects in questions is a water > molecule and a quartz

Re: [QE-users] zincblende structure, SCF convergence

Dear Lorenzo, Thank you. I am sure the system is not metallic, the band gap (calculated with PBE) should be around 0.59 eV (vs. experimental 1.41 eV). I tried your suggestions, but with no luck (energy oscillates instead of converging). I tried changing mixing_beta from 0.05 to 0.9, increasing and

Re: [QE-users] zincblende structure, SCF convergence

Indeed this is an issue with my QE build (I've just tried with a gcc build - and all went fine!), so please disregard my previous email. Best, MK On Tue, 9 Oct 2018 at 10:52, Michal Krompiec wrote: > Hello, > I'm struggling with SCF convergence of something that should be a simple >

Re: [QE-users] Consequence of incorrect setup of electron configuration.

Dear Evgeny, 1. Let's consider a supercell with odd number of electron with nspin=1 (non-polarized calculation). The result should probably be incorrect, but how would the error manifest? I'm specifically interested in errors for electron state structure and total energy. A/ The calculation may

Re: [QE-users] Charge distribution between two separate objects

I ran three simulations: (1) Water and quartz, (2) quartz only, and (3) water only. With pp.x I obtained the electron density along a coordinate for each simulation. Then I did: deltaRho = Rho(Water) - Rho(WaterOnly) - Rho(QuartzOnly) Which yielded how the electron density is perturbed on each

[QE-users] Symmetries in the dynamical matrix

Dear all, I'am trying to understand the symmetries of the dynamical matrix given in the phonon output : Dynamical Matrix in cartesian axes q = (    0.0   0.0   0.0 )     1    1   0.26846543  0.   -0.00021832  0.   -0.00074984  0.  -0.00021197