[Wien] AFM NiO wrong magnetic moment

[tran at theochem.tuwien.ac.at]

The struct file that I used is attached.

On Wed, 20 Nov 2013, Marcus Ekholm wrote:

> Dear Wien2k experts,
> 
> I use Wien2k 13.1. I am trying some basic LSDA/GGA (not +U)  calculations for (111)-layered AFM NiO with the setup as
> suggested in the exercises below:
> 
> http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf
> 
> However, I find that although it reaches an AFM solution, the local magnetic moment at fixed volume is much too small
> compared to previous LSDA/GGA calculations (e.g. Tran, Blaha, et al, Phys. Rev. B 74:155108). In addition, relaxing the
> volume I find it to collapse to a much too small volume and consequently a very small magnetic moment.
> 
> More specifically:
> With plain PBE-GGA I get the local spin moment 1.1 bohr magnetons as compared to 1.4. This is at the GGA (cubic) lattice
> constant 4.2 Å corresponding to the hexagonal lattice constants a=5.61220 and c=27.49406 a.u.. With LSDA I get 0.9. I've
> tried increase the number of k-points, rkmax etc, but this doesn't seem to be the problem. Relaxing the volume with LSDA I
> get a=5.15171 and c=25.23811 a.u. corresponding to a=3.86 Å, and with the magnetic moment 0.6 bohr magnetons. In the
> reference above you got 4.07 Å and 1.2 bohr magnetons.
> 
> I use the attached struct file and initalize calculations with
> 
> init -b -sp -vxc 5 -numk 10000 -rkmax 9.0 -ecut -9.0
> 
> having switched up/down for Ni1 and Ni2 in the inst file, and I make O nonmagnetic. I start it with runsp_lapw and I get no
> warnings or convergence problems down to 1 microRy.
> 
> So I believe there must be something wrong with my struct file.
> Could you please check if you see anything weird?
> 
> Best regards,
> Marcus Ekholm
> Linköping University
> Sweden
> 
> 
>
-------------- next part --------------
NiO_AFII                                                                       
R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m                                         
MODE OF CALC=RELA unit=ang                                                     
  5.572783  5.572783 27.300952 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ni1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Ni2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -3: X=0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=0.00010000 RMT=    1.7273   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
-1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
       2
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       3
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       4
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       5
 0 0-1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
       6
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
       7
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       8
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       9
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      10
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      11
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      12