[Wien] Mixer surprise when using PBE0 hybrid on-site functional
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Fri Jan 20 21:03:32 CET 2017
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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