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

[Kefeng wang]

Dear Dr. Tran,

Thanks.

I checked the input files carefully and repeated both of them twice. I
still obtained the same results. For all of them, the SCF convergence has
been reached and there is no error observed.

:DIS at the last iteration for wien17.1 is  0.000038 and for wien16.1 is
0.000190.

Best,
K. Wang




On Thu, Apr 26, 2018 at 9:58 AM, Kefeng wang <wangkf80 at gmail.com> wrote:

> 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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