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

[Kefeng wang]

Dear  Prof. Blaha,

Yes. I know the difference of 10 eV is unbelievable. I used the same struct
file, k list, and coupling U. All the input files are the same. Only the
difference is the different wien2k version.

For wien2k16.1, the total energies for FM+U and AFM+U are -29235.40982268
and -29236.11468282 Ry. So the difference between them is 0.7048603 Ry,
almost 10eV.
I checked the scf file and day file and there are no errors. As you said,
this is not reasonable.

So I performed the calculation using wien17.1 with the same input files and
it turns out the total energies for FM+U and AFM+U are -29236.12116430 and
-29236.11468282.


So I felt very confused. What's wrong with the case using wien16.1?  Thank
you very much!

Best,
Limin



On Thu, Apr 26, 2018 at 9:45 AM, Kefeng wang <wangkf80 at gmail.com> wrote:

> 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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