[Wien] problems with convergence of SCF for AFM HoPtBi
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Nov 5 16:11:40 CET 2018
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 <wangkf80 at gmail.com
> <mailto: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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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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