<div dir="auto">I strongly suggest that you also look at the magnetic moments and what is going on at the Fermi energy and with the 4f. Both :DIS &:ENE are relatively crude tests and often don't tell the whole story.<div dir="auto"><br></div><div dir="auto">HDLO can also be important for large RMTs similar to what you have.</div><div dir="auto"><br></div><div dir="auto">Last, but not least, did you use runafm?<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Oct 31, 2018, 4:10 PM <a href="mailto:tran@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">tran@theochem.tuwien.ac.at</a> <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
Can you show us how :DIS and :ENE are changing (grep them in case.scf).<br>
<br>
FT<br>
<br>
On Wednesday 2018-10-31 21:35, Kefeng wang wrote:<br>
<br>
>Date: Wed, 31 Oct 2018 21:35:38<br>
>From: Kefeng wang <<a href="mailto:wangkf80@gmail.com" rel="noreferrer noreferrer" target="_blank">wangkf80@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
>Subject: [Wien] problems with convergence of SCF for AFM HoPtBi<br>
><br>
>Dear all,<br>
>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<br>
>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<br>
>GdPtBi with the same lattice structure and AFM order, the corresponding calculations are convergent. I felt very confused. Thanks a lot for your help!<br>
><br>
><br>
>The struct file for HoPtBi is shown below:<br>
><br>
>R LATTICE,NONEQUIV.ATOMS: 6 160 R3m<br>
>MODE OF CALC=RELA unit=bohr<br>
> 8.860595 8.860595 43.407874 90.000000 90.000000120.000000<br>
>ATOM -1: X=0.87500000 Y=0.87500000 Z=0.87500000<br>
> MULT= 1 ISPLIT= 4<br>
>Pt1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
>ATOM -2: X=0.37500000 Y=0.37500000 Z=0.37500000<br>
> MULT= 1 ISPLIT= 4<br>
>Pt2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 4<br>
>Ho1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
> MULT= 1 ISPLIT= 4<br>
>Ho2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0. 0.0000000 0.0000000 1.0000000<br>
>ATOM -5: X=0.75000000 Y=0.75000000 Z=0.75000000<br>
> MULT= 1 ISPLIT= 4<br>
>Bi1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
>ATOM -6: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
> MULT= 1 ISPLIT= 4<br>
>Bi2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.<br>
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> 6 NUMBER OF SYMMETRY OPERATIONS<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 1<br>
> 0 0 1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 2<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 3<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 4<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 0 1 0 0.00000000<br>
> 5<br>
> 0 0 1 0.00000000<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 6<br>
><br>
>Best,<br>
>Wang<br>
><br>
></blockquote></div>