[Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

Dear Professor Laurence Marks,


Thanks a lot for your great suggestions. I use runsp to perform the
calculations. In additon, could you kindly tell me where I can get the
information for HDLO?



Moments for spin-up Ho  for the last 20 cycles are as follows:

:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.77299
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.76265
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75577
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75164
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75338
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75128
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75945
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75596
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75285
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75474
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75939
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75724
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75283
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74206
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74114
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74064
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74125
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74089
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74351
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74294


What can we get from that? I am confused. Due to the limit of the size
of mail, I will show the change of Fermi energy in the next mail.


Best,

Wang


On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang <wangkf80 at gmail.com> wrote:

> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000 k points while for the AFM case, it is not convergent
> at all using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating. However, for GdPtBi with the same lattice structure and AFM
> order, the corresponding calculations are convergent.  I felt very
> confused. Thanks a lot for your help!
>
>
> The struct file for HoPtBi is shown below:
>
> R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> MODE OF CALC=RELA unit=bohr
>   8.860595  8.860595 43.407874 90.000000 90.000000120.000000
> ATOM  -1: X=0.87500000 Y=0.87500000 Z=0.87500000
>           MULT= 1          ISPLIT= 4
> Pt1        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  78.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.37500000 Y=0.37500000 Z=0.37500000
>           MULT= 1          ISPLIT= 4
> Pt2        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  78.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> Ho1        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  67.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.50000000
>           MULT= 1          ISPLIT= 4
> Ho2        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  67.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.                     0.0000000
> 0.0000000 1.0000000
> ATOM  -5: X=0.75000000 Y=0.75000000 Z=0.75000000
>           MULT= 1          ISPLIT= 4
> Bi1        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  83.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 1          ISPLIT= 4
> Bi2        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  83.
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    6      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>        2
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>        3
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>        4
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>        5
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>        6
>
> Best,
> Wang
>
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