Switch to TEMP 0.006, this should help convergence.
On 11/5/18 3:53 PM, Kefeng wang wrote:
Dear Professor Laurence Marks,
Thanks a lot for your great suggestions. I use runsp to perform the
calculations. In additon, could you kindly tell me where I can get the
information for HDLO?
Moments for spin-up Ho for the last 20 cycles are as follows:
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.77299 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.76265 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75577
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75164 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.75338 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75128
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75945 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.75596 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75285
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75474 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.75939 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75724
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75283 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.74206 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74114
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74064 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.74125 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74089
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74351 :MMI003: MAGNETIC MOMENT
IN SPHERE 3 = 3.74294
What can we get from that? I am confused. Due to the limit of the size
of mail, I will show the change of Fermi energy in the next mail.
Best,
Wang
On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang <wangk...@gmail.com
<mailto:wangk...@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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P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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