[Wien] gmin and gmax in case.outputd

[Peter Blaha]

If I remember correctly, it is on purpose.

For the valence density, all Fourier coefficients beyond GMIN are zero 
because of the PW-expansion of the wave functions up to Kmax.
If dstart would calculate them when superposing the atomic densities, 
mixer has a hard time to make them zero again.
On the other hand, the core-density converges much worse than the 
valence density and their F-coeff. are in fact even very large to very 
large K (not really well converging).

Am 13.08.2019 um 06:31 schrieb Gavin Abo:
> Was the change in SRC_dstart/recpr.f from "if(absk(i).gt.gmin)" to 
> "if(absk(i).gt.gmin.and.lcore.eqv..false.)" for debugging or was there a 
> more technical reason it changed?
> 
> 
> Difference of recpr.f between WIEN2k 14.2 and 19.1: 
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/recpr.f.png
> 
> 
> On 7/4/2019 6:49 AM, delamora wrote:
>> I find a small error in case.outputd
>> At the beginning of the file I see
>> =================
>> gmin =    4.80000
>> gmax =   12.00000
>> ...................
>>        KVEC(        27) =     0    0   -8  4.732978    6
>>        KVEC(        28) =    -3   -3   -7    4.842637   24
>> ...................
>>        KVEC(       271) =     7   -1  -19 11.994038   48
>>        KVEC(       272) =    11   -1  -17   11.994038   48
>>         SIZE INCLUDING STAR MEMBERS =       8801
>>  =>  272 FOURIER COEFFICIENTS CALCULATED UP TO GMIN <=
>>        272 FOURIER COEFFICIENTS CALCULATED UP TO GMAX
>>
>> This last GMIN has the wrong number of "FOURIER COEFFICIENTS", it 
>> gives 272 and it should be 27
>>
>> Pablo de la Mora
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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