No, I did NOT do any constrains.
runsp -orb
save_lapw ...
runsp -eece
absolutely no convergence problems !!!
PS: My current ifort version (2016.3.210) fails to compile lapwdm
properly. It over-optimizes even with -O1. Had to use -O0, otherwise I
got runtime errors.
On 01/23/2017 08:08 AM,
Thank you Peter for your reply. I had no doubt that it was possible to
converge the calculation using such strategy. My point was that such
calculation was easy to converge starting from the scratch, directly
using PBE0 and without constraining the total magnetic moment of the
unit cell. At
Sorry, but I cannot reproduce this.
Starting from a converged GGA+U calculation, -eece converges smoothly,
keeps the :mmt at 8 uB and a reasonable gap of 1.6 eV and :MV goes to 10-4.
(quick test with few k-points and rkmax only 6.5)
Am 20.01.2017 um 22:16 schrieb Laurence Marks:
I can
:MV is in case.scfm, e.g. grep :MV *.scf. A value of 1D-2 is well
converged, 1D0 is maybe OK, 1D1 or more is problematic and can indicate a
problem if :DIS etc is small.
N.B., you can also look at the quadrature fit of x lapw0 -eece in
case.output0
---
Professor Laurence Marks
"Research is to
Dear Laurence
Thank you so much for your detailled replies.
I agree that something curious happens here. In particular, my surprise
is why the convergency is fast and leads to a ferromagnetic solution in
GGA+U and not in PBE0 on-site hybrid. These two schemes must be quite
similar in the way
N.B., in the 16 version if you reduce the GREED to 0.1 it does what people
think reducing the mixing factor does (in the unwritten literature). It
does not do it the way people think, this there are many misconceptions in
the literature about mixing. The latest version does this by turning on a
I can provide some partial responses, although there are also some things
that I don't understand. Some of this (maybe most) is not the mixer but in
other parts of Wien2k.
First, the old (2008) version is there if you use MSEC1, but I have not
tested it and it may fail. Better is to use MSEC3
Dear Colleagues
I did recently a calculation which has been published long time ago
using a old WIEN2k version (in 2008).
It corresponds to a spin-polarized calculation for the compound CuO. The
symmetry is removed and the idea is to estimate the total energies for
different magnetic orders
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