[Wien] problems with convergence of SCF for AFM HoPtBi
Laurence Marks
L-marks at northwestern.edu
Mon Nov 5 16:20:10 CET 2018
I suggest MSEC3 (rather than MSEC1). Hopefully MSEC1 still works, but I do
not really support it so it can go wrong.
On Mon, Nov 5, 2018 at 9:18 AM tran at theochem.tuwien.ac.at <
tran at theochem.tuwien.ac.at> wrote:
> For me this is a bit surprising to see such large :DIS when
> :ENE and :FER seem to be so well converged. In addition
> to what others have proposed in previous emails, like using
> TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)
> in case.inm (this is just an idea for some experiment).
>
> FT
>
> On Monday 2018-11-05 15:56, Kefeng wang wrote:
>
> >Date: Mon, 5 Nov 2018 15:56:10
> >From: Kefeng wang <wangkf80 at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: wien at zeus.theochem.tuwien.ac.at
> >Subject: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
> >
> >Dear Dr. Tran,
> >Due to the limit of the size of the mail, I can only show the DIS and ENE
> for the last 10 iterations.
> >
> >:DIS : CHARGE DISTANCE ( 0.320257 for atom 4 spin 1)
> 0.184298
> >:DIS : CHARGE DISTANCE ( 0.234098 for atom 4 spin 1)
> 0.099929
> >:DIS : CHARGE DISTANCE ( 0.267974 for atom 4 spin 1)
> 0.131003
> >:DIS : CHARGE DISTANCE ( 0.265089 for atom 4 spin 1)
> 0.148614
> >:DIS : CHARGE DISTANCE ( 0.139098 for atom 3 spin 2)
> 0.090299
> >:DIS : CHARGE DISTANCE ( 0.112944 for atom 4 spin 1)
> 0.124518
> >:DIS : CHARGE DISTANCE ( 0.049563 for atom 4 spin 2)
> 0.085984
> >:DIS : CHARGE DISTANCE ( 0.053754 for atom 3 spin 2)
> 0.095868
> >:DIS : CHARGE DISTANCE ( 0.109521 for atom 3 spin 2)
> 0.109723
> >:DIS : CHARGE DISTANCE ( 0.111655 for atom 4 spin 1)
> 0.110715
> >
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57163517
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57048683
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57105811
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57078343
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57000214
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57025711
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57019130
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57020222
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57007722
> >:ENE : ********** TOTAL ENERGY IN Ry = -210627.57002210
> >
> >Wang
> >
> >On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang <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
> >
> >
> >
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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