[Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

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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