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

[Yongxin Yao]

Some quick update:
I checked the lapw1 with the two different versions from the exactly same
starting point. I find the "LO COEFFICIENT: l,A,B,C " are different--which
indicates the basis used in the two versions are already different. BTW, I
am using \delta-Pu for the test.


On Fri, Jun 27, 2014 at 12:52 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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