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

[tran at theochem.tuwien.ac.at]

Hi,

As suggested by others, maybe you made a mistake with one of
the calculations. Repeat the two FM+U calculations and check
that all input file are the same and that the SCF convergence has been
reached. Maybe one of the calculations was not converged at all?
What about :DIS in case.scf?

FT

On Thursday 2018-04-26 15:45, Kefeng wang wrote:

>Date: Thu, 26 Apr 2018 15:45:54
>From: Kefeng wang <wangkf80 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] the difference of the total energy is about 10 eV using
>    wien16.1 and wien17.1
>
>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
>
>
>
>