Pang, when you advise to change mixing steps, are you suggesting to change
mixing_ndim or mixing_fixed_ns ? I'm not sure the effect of either one, can
you please explain?Turning off spin polarization might get to a different ionic
ground state -- I'm starting from a converged ionic ground
have a look at the sg15 database for optimized normconserving vanderbilt
pseudopotentials (onsvpsp)
http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/
under elements/ you'll find for each element you want the pseudo in upf
format ready to use in pwscf AND the input file (*.dat) that was used to
Dear Carsten Fortmann,
Thank you very much for you help. I will go through it and get back to you
for further steps.
Thanking you .
On Mon, Mar 2, 2015 at 3:27 AM, Carsten Fortmann <
carsten.fortm...@quantumwise.com> wrote:
> have a look at the sg15 database for optimized normconserving
Hi,
I'm using QE-5.1 to do LiCoO2 surface modeling in aqueous condition. I added
H2O as background in relaxation pw.x calculation. However, the structure
couldn't get convergence and the esa (estimated scf accuracy) are huge as
following:
estimated scf accuracy< 58.06563547 Ry
Dear all,
I am doing DOS calculations at different doping levels in a 72 atom
supercell.
At 1% doping, the nscf calculation converges very well but at 2% doping,
the
calculation stops at the band structure calculation point with no error.
Somebody assist, what might be the problem. Attached is
