Something must have been gone very wrong in the FM case. 10 eV is an
enormous difference. Even the difference between magnetic states
(FM,AFM) should be on the mRy level.
Compare the energies of the AFM and FM calculations. They should be
"similar" and then you know which of the FM calculations is ok.
On 04/25/2018 06:05 PM, Kefeng wang wrote:
Dear all,
I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for
CoAs. It turns out that the difference of the total energy is about 10
eV. In both calculations, I used the same struct file as following:
CoAs
P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma
MODE OF CALC=RELA unit=ang
9.988151 6.595147 11.101390 90.000000 90.000000 90.000000
ATOM -1: X=0.49800000 Y=0.25000000 Z=0.20030000
MULT= 4 ISPLIT= 8
-1: X=0.00200000 Y=0.75000000 Z=0.70030000
-1: X=0.50200000 Y=0.75000000 Z=0.79970000
-1: X=0.99800000 Y=0.25000000 Z=0.29970000
Co1 NPT= 781 R0=0.00005000 RMT= 2.24 Z: 27.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.30040000 Y=0.25000000 Z=0.58670000
MULT= 4 ISPLIT= 8
-2: X=0.19960000 Y=0.75000000 Z=0.08670000
-2: X=0.69960000 Y=0.75000000 Z=0.41330000
-2: X=0.80040000 Y=0.25000000 Z=0.91330000
As1 NPT= 781 R0=0.00005000 RMT= 2.13 Z: 33.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.50000000
2
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
3
1 0 0 0.50000000
0-1 0 0.50000000
0 0-1 0.50000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.50000000
0 1 0 0.00000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
7
-1 0 0 0.50000000
0 1 0 0.50000000
0 0 1 0.50000000
8
The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV.
However, the difference of the total energy of theAFM+U calculations
for CoAs Wien16.1 and Wien17.1 is almost zero.
I felt very confused. Did anyone meet this kind of problem? Thanks a lot!
Best,
K. Wang
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--
P.Blaha
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