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

[Laurence Marks]

1) Do "grep :MVORB *.scf", it is very possible to get fake convergence
where the density is converged but the orbital potential is not.
2) Take the *converged* case run with 16.1, without changing anything
except removing the case.bro* files, and run it with 17.1
3) Repeat this the other way around, i.e. the *converged* 17.1 and run it
with 16.1



On Thu, Apr 26, 2018 at 9:08 AM, Kefeng wang <wangkf80 at gmail.com> wrote:

> 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
>>>>
>>>
>>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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