[Wien] Mixer surprise when using PBE0 hybrid on-site functional
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sat Jan 21 09:37:49 CET 2017
Hi,
How did you start the PBE0 calculation? Did you start it with the files
(clm,vorb,dmat) from the converged PBE+U calculation? If you still have
the files from your old PBE0 calculations, then you could use its files
to start the new one (this would be interesting to really know if
the old PBE0 state is still stable).
FT
On Friday 2017-01-20 21:03, Xavier Rocquefelte wrote:
>Date: Fri, 20 Jan 2017 21:03:32
>From: Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Mixer surprise when using PBE0 hybrid on-site functional
>
> 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 to extract magnetic couplings from a mapping
> analysis. Such calculations were converging fastly without any trouble in
> 2008.
>
> Here I have started from the scratch with a case.cif file to generate the
> case.struct file and initializing the calculation in a standard manner.
>
> Then I wanted to have the energy related to a ferromagnetic situation (not the
> more stable). I have 8 copper sites in the unit cell I am using.
>
> When this calculation is done using PBE+U everything goes fine. However when
> PBE0 hybrid on-site functional is used we observed oscillations and the
> magnetic moment disappear, which is definitely not correct. It should be
> mentionned that the convergency is really bad. If we do a similar calculation
> on the cristallographic unit cell (2 copper sites only) the calculations
> converge both in PBE+U and PBE0.
>
> The convergency problems only arises for low-symmetry and high number of
> magnetic elements. I didn't have such problems before and I wonder if we could
> still use old mixer scheme in such situations. Looking at the userguide, it
> seems that the mixer does not allow to do as before and PRATT mixer is too
> slow.
>
> Did you encounter similar difficulties (which were not in older WIEN2k
> versions)?
>
> Best Regards
>
> Xavier
>
> Here is the case.struct:
>
> blebleble
> P LATTICE,NONEQUIV.ATOMS: 16 1_P1
> MODE OF CALC=RELA unit=bohr
> 14.167163 6.467777 11.993298 90.000000 95.267000 90.000000
> ATOM -1: X=0.87500000 Y=0.75000000 Z=0.87500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.12500000 Y=0.25000000 Z=0.62500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.12500000 Y=0.25000000 Z=0.12500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.87500000 Y=0.75000000 Z=0.37500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.62500000 Y=0.25000000 Z=0.62500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.37500000 Y=0.75000000 Z=0.87500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.37500000 Y=0.75000000 Z=0.37500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.62500000 Y=0.25000000 Z=0.12500000
> MULT= 1 ISPLIT= 8
> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.87500000 Y=0.41840000 Z=0.62500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.12500000 Y=0.91840000 Z=0.87500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.12500000 Y=0.58160000 Z=0.37500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.87500000 Y=0.08160000 Z=0.12500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.62500000 Y=0.58160000 Z=0.87500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.37500000 Y=0.08160000 Z=0.62500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.37500000 Y=0.41840000 Z=0.12500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.62500000 Y=0.91840000 Z=0.37500000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
>
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