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 <wangk...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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 <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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