[Wien] Convergence between wien2k11.1 and wien2k13.1

[Laurence Marks]

To give the short answer, the removal of ACORR in lapw0 and a few other
places is more consistent, so is better. And a small term.
On Jun 27, 2014 1:53 PM, "Yongxin Yao" <ykent at iastate.edu> wrote:

>   Thanks for the comments. I just finished one further check as follows:
>  I start from the same charge density and run lapw0 with two versions
> (11.1 and 13.1). I already see differences. Then I traced it back to the
> variable of ACORR in lapw0.F--it is used in 11.1 version and was commented
> out in 13.1 version. It is responsible for the difference of
> ESP(LMX=0,JATOM) in  energy.F.
>  I am not sure whether there is more differences between the two versions,
> which will affect the total energy.
>
>
> On Fri, Jun 27, 2014 at 12:43 PM, Laurence Marks <L-marks at northwestern.edu
> > wrote:
>
>> There are subtle differences, but there should not be any large
>> differences beyond about 0.0001Ryd/atom in most cases.
>>
>> When you say "sizeable differences" what do you really mean? Using
>> anything beyond -ec 0.0001 is often not meaningful as the differences due
>> to changing functional and RKMAX etc are larger than this.
>>
>> Reduce global warming, save the electrons!
>>  On Jun 27, 2014 11:29 AM, "Yongxin Yao" <ykent at iastate.edu> wrote:
>>
>>>   Dear users:
>>>      In various cases, I noticed that it will take wien2k13.1 some
>>> additional iterations to converge if I start from the converged results of
>>> wien2k11.1, and vice sersa. The total energies also show some sizable
>>> difference. Is it as expected? Is there any simple explanation? Thanks.
>>>      Regards, Yongxin
>>>
>>
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>
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