[Wien] problems with convergence of SCF for AFM HoPtBi

[tran at theochem.tuwien.ac.at]

Hi,

Can you show us how :DIS and :ENE are changing (grep them in case.scf).

FT

On Wednesday 2018-10-31 21:35, Kefeng wang wrote:

>Date: Wed, 31 Oct 2018 21:35:38
>From: Kefeng wang <wangkf80 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] problems with convergence of SCF for AFM HoPtBi
>
>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
>
>