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 <wien2ku...@yandex.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien <wien@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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