[Wien] Limit of RmtKmax

[Arena Konta]

Dear Wien2k Users,

How to check if my calculations are beyond "approximate numerical linear dependency"? The below calculations were converged with the criterion -ec 0.000001 and -cc 0.000001 on a fine mesh k-point to determine a good Fermi level energy accuracy (simple mettalic 3D compound cointaining Y and Al elements). No warning in scf file is appeared. From RKmax>=10 onwards the change in energy differences is smaller than 0.0002 Ry, hovewer I have problems with convergation the value of the Fermi Energy. What should I do to obtain better accuracy of EF?

 limit due to "approximate numerical linear dependency"

7
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.78396516
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4453031967


7.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.79802481
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 1)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4533274885

8.0
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.80529502
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4605712711
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 2)       0.000001

8.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.80900587
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4674101982


9.0
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81083697
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4741770929

9.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81174098
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    2 spin 2)       0.000002
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4805577469

10
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81217067
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 1)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4863678502

10.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81237951
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 1)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4918538304

11
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81247632
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4970660550

11.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81252520
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5020619935

12
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81255122
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 1)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5069889516

12.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81257047
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 1)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5113533412

13.00
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81257716
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5141763509

13.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81258348
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5142562275

14
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81258360
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5122039226

14.5
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81258849
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5094474844

15
:ENE  : ********** TOTAL ENERGY IN Ry =       -49933.81258989
:DIS  :  CHARGE DISTANCE       (  0.000000 for atom    1 spin 2)       0.000001
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5065405179


Thank you

Arena