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

[Kefeng wang]

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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