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

[Yongxin Yao]

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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