[Wien] problems with convergence of SCF for AFM HoPtBi

[tran at theochem.tuwien.ac.at]

For me this is a bit surprising to see such large :DIS when
:ENE and :FER seem to be so well converged. In addition
to what others have proposed in previous emails, like using
TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)
in case.inm (this is just an idea for some experiment).

FT

On Monday 2018-11-05 15:56, Kefeng wang wrote:

>Date: Mon, 5 Nov 2018 15:56:10
>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: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
>
>Dear Dr. Tran,
>Due to the limit of the size of the mail, I can only show the DIS and ENE for the last 10 iterations.
>
>:DIS  :  CHARGE DISTANCE       (  0.320257 for atom    4 spin 1)       0.184298
>:DIS  :  CHARGE DISTANCE       (  0.234098 for atom    4 spin 1)       0.099929
>:DIS  :  CHARGE DISTANCE       (  0.267974 for atom    4 spin 1)       0.131003
>:DIS  :  CHARGE DISTANCE       (  0.265089 for atom    4 spin 1)       0.148614
>:DIS  :  CHARGE DISTANCE       (  0.139098 for atom    3 spin 2)       0.090299
>:DIS  :  CHARGE DISTANCE       (  0.112944 for atom    4 spin 1)       0.124518
>:DIS  :  CHARGE DISTANCE       (  0.049563 for atom    4 spin 2)       0.085984
>:DIS  :  CHARGE DISTANCE       (  0.053754 for atom    3 spin 2)       0.095868
>:DIS  :  CHARGE DISTANCE       (  0.109521 for atom    3 spin 2)       0.109723
>:DIS  :  CHARGE DISTANCE       (  0.111655 for atom    4 spin 1)       0.110715
>
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57163517
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57048683
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57105811
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57078343
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57000214
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57025711
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57019130
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57020222
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57007722
>:ENE  : ********** TOTAL ENERGY IN Ry =      -210627.57002210
>
>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
>
>
>