Re: [Wien] Limit of RmtKmax
The value of the fermi energy is not a "proper" quantity in a calculation of an infinite solid. It depends on the zero of energy, and this is set to the mean interstitial potential. These changes are unusual, but a priory no reason to worry. You can see this shift of the energy-zero by looking at some core eigenvalues: grepline ':1s 001' '*scf' 1 will show you the same variations as EF. PS: Linear dependency would either lead to a crash or at least a significant change of total energy. PPS: It is very valuable that you test for convergence. But you must test these quantities which you want to publish. EF is not the right one. However, I would worry about the accuracy of your calculations in general. You are using RMT values of 2.8 bohr (much larger than the setrmt limit of 2.5 - which is already a compromise). Large spheres are of course possible, but then you have to make sure that all expansions are converged: grep :FIT case.scf shows a value of 0.1E-01, indicating that the nonspherical potential at large R is very large. This requires a couple of changes in the default inputs: LNSmax in case.in1 must be increased from 4 to 6 or even 8 (most severe !! changes E-tot by several mRy) The LM list (case.in2) should be enlarged. Adding the L=8 terms (see UG) reduces :FIT by an order of magnitude. Y-d states may have a linearization error. Add a HDLO for them. Also: When varying RKMAX in such a large range, GMAX (in2) and the IFFT-parameters (in0) may also have to be increased. On 07/26/2017 06:47 PM, Arena Konta wrote: Dear Wien2k Users, How to check if my calculations are beyond "approximate numerical linear dependency"? The below calculations were converged with the criterion -ec 0.01 and -cc 0.01 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 ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4453031967 7.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.79802481 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 1) 0.01 :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 ( 0.00 for atom2 spin 2) 0.01 8.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.80900587 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4674101982 9.0 :ENE : ** TOTAL ENERGY IN Ry = -49933.81083697 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4741770929 9.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81174098 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.02 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4805577469 10 :ENE : ** TOTAL ENERGY IN Ry = -49933.81217067 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4863678502 10.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81237951 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4918538304 11 :ENE : ** TOTAL ENERGY IN Ry = -49933.81247632 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4970660550 11.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81252520 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5020619935 12 :ENE : ** TOTAL ENERGY IN Ry = -49933.81255122 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5069889516 12.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257047 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5113533412 13.00 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257716 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5141763509 13.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258348 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2)
Re: [Wien] Limit of RmtKmax
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 0.01 and -cc 0.01 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 ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4453031967 7.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.79802481 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 1) 0.01 :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 ( 0.00 for atom2 spin 2) 0.01 8.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.80900587 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4674101982 9.0 :ENE : ** TOTAL ENERGY IN Ry = -49933.81083697 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4741770929 9.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81174098 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.02 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4805577469 10 :ENE : ** TOTAL ENERGY IN Ry = -49933.81217067 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4863678502 10.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81237951 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4918538304 11 :ENE : ** TOTAL ENERGY IN Ry = -49933.81247632 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4970660550 11.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81252520 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5020619935 12 :ENE : ** TOTAL ENERGY IN Ry = -49933.81255122 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5069889516 12.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257047 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5113533412 13.00 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257716 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5141763509 13.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258348 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5142562275 14 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258360 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5122039226 14.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258849 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5094474844 15 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258989 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :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 ___ 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
[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 0.01 and -cc 0.01 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 ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4453031967 7.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.79802481 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 1) 0.01 :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 ( 0.00 for atom2 spin 2) 0.01 8.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.80900587 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4674101982 9.0 :ENE : ** TOTAL ENERGY IN Ry = -49933.81083697 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4741770929 9.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81174098 :DIS : CHARGE DISTANCE ( 0.00 for atom2 spin 2) 0.02 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4805577469 10 :ENE : ** TOTAL ENERGY IN Ry = -49933.81217067 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4863678502 10.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81237951 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4918538304 11 :ENE : ** TOTAL ENERGY IN Ry = -49933.81247632 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4970660550 11.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81252520 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5020619935 12 :ENE : ** TOTAL ENERGY IN Ry = -49933.81255122 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5069889516 12.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257047 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 1) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5113533412 13.00 :ENE : ** TOTAL ENERGY IN Ry = -49933.81257716 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5141763509 13.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258348 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5142562275 14 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258360 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5122039226 14.5 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258849 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5094474844 15 :ENE : ** TOTAL ENERGY IN Ry = -49933.81258989 :DIS : CHARGE DISTANCE ( 0.00 for atom1 spin 2) 0.01 :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
