[Wien] problems with convergence of SCF for AFM HoPtBi
Kefeng wang
wangkf80 at gmail.com
Mon Nov 5 15:58:20 CET 2018
Fermi energy for the last 20 cycles are as follows:
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356
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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181105/65866832/attachment.html>
More information about the Wien
mailing list