[Wien] Limit of RmtKmax

[tran at theochem.tuwien.ac.at]

Hi,

That's a bit strange. Can you send the struct file.
Which version of WIEN2k do you use?

FT

On Wednesday 2017-07-26 18:47, Arena Konta wrote:

>Date: Wed, 26 Jul 2017 18:47:55
>From: Arena Konta <wien2kuser at yandex.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Limit of RmtKmax
>
> 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
>
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