[Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

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
>
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