[Wien] Limit of RmtKmax
Arena Konta
wien2kuser at yandex.com
Wed Jul 26 18:47:55 CEST 2017
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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