Dear Dr. Tran, Thanks a lot for your reply.
The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. Best, K. Wang On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <[email protected]> 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 the AFM+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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