[Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

[Kefeng wang]

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 <wangkf80 at gmail.com> 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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