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

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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