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.rocquefe...@univ-rennes1.fr>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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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