<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I suggest MSEC3 (rather than MSEC1). Hopefully MSEC1 still works, but I do not really support it so it can go wrong.</div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Nov 5, 2018 at 9:18 AM <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a> <<a href="mailto:tran@theochem.tuwien.ac.at">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">For me this is a bit surprising to see such large :DIS when<br>
:ENE and :FER seem to be so well converged. In addition<br>
to what others have proposed in previous emails, like using<br>
TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)<br>
in case.inm (this is just an idea for some experiment).<br>
<br>
FT<br>
<br>
On Monday 2018-11-05 15:56, Kefeng wang wrote:<br>
<br>
>Date: Mon, 5 Nov 2018 15:56:10<br>
>From: Kefeng wang <<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
>Subject: Re: [Wien] problems with convergence of SCF for AFM HoPtBi<br>
><br>
>Dear Dr. Tran,<br>
>Due to the limit of the size of the mail, I can only show the DIS and ENE for the last 10 iterations.<br>
><br>
>:DIS : CHARGE DISTANCE ( 0.320257 for atom 4 spin 1) 0.184298<br>
>:DIS : CHARGE DISTANCE ( 0.234098 for atom 4 spin 1) 0.099929<br>
>:DIS : CHARGE DISTANCE ( 0.267974 for atom 4 spin 1) 0.131003<br>
>:DIS : CHARGE DISTANCE ( 0.265089 for atom 4 spin 1) 0.148614<br>
>:DIS : CHARGE DISTANCE ( 0.139098 for atom 3 spin 2) 0.090299<br>
>:DIS : CHARGE DISTANCE ( 0.112944 for atom 4 spin 1) 0.124518<br>
>:DIS : CHARGE DISTANCE ( 0.049563 for atom 4 spin 2) 0.085984<br>
>:DIS : CHARGE DISTANCE ( 0.053754 for atom 3 spin 2) 0.095868<br>
>:DIS : CHARGE DISTANCE ( 0.109521 for atom 3 spin 2) 0.109723<br>
>:DIS : CHARGE DISTANCE ( 0.111655 for atom 4 spin 1) 0.110715<br>
><br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57163517<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57048683<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57105811<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57078343<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57000214<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57025711<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57019130<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57020222<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57007722<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -210627.57002210<br>
><br>
>Wang<br>
><br>
>On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang <<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>> wrote:<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<br>
>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.<br>
>However, for GdPtBi with the same lattice structure and AFM order, the corresponding calculations are convergent. I felt very confused. Thanks a lot for<br>
>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>
><br>
></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>