The reason for your problems has nothing to do with "mixing".
Your :DIS s already quite small, but how can :FER change from one iteration to the next by 1 Ry ??? Most likely there must be other reasons like some ghostbands appear, the fermi-energy deterination did not work out correctly, .... states felt below EMIN, the number of electrons is ne. sum of nuclear charges, ... Check :NEC01 Was it (almost) the same in all iterations ? Check :ENE any warnings ... ??? Look and "count" your states in the scf file, when your EF=-0.7 Ry and compare it with an iteration where EF is "normal". In order to do this, you should "understand" your low lying states (can be found from the E-parameters in the scf-file and the multiplicity of the corresponding atom. As short example: Suppose you find for your first atom (a Ti) a low E-s parameter near -4.0 Ry and MULT=4 for the first atom, so you should find 4 eigenvalues around -4Ry (eg. the Ti 3s). Similarly, Ti should also 3p semicore states, eg. near -2.5 Ry, thus you should find 12 eigenvalues around that energy. .... Hope this helps, otherwise I need 2 iterations of the scf file where those EF changes happen. PS: If you see such problems it could mean that you should start over, since such a density will NEVER converge. Am 24.04.2014 12:25, schrieb Martin Gmitra:
Dear Wien2k users, I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece My problem is two fold: (i) SCF calculations successfully converged for thin films (9 atomic units) and bulk systems. I do have a problem to converge a thicker film (11 atomic units) even TEMP broadening of 0.02 is used. The observations after 800 iterations are following: (1) fermi energy is jumping (roughly) between two values :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 (2) charge distance non uniformly oscillates between 0.1 and 0.001 :DIS : CHARGE DISTANCE ( 1.1067771 for atom 4 spin 1) 0.1064425 :DIS : CHARGE DISTANCE ( 0.0059078 for atom 6 spin 1) 0.0013328 :DIS : CHARGE DISTANCE ( 0.0092322 for atom 6 spin 1) 0.0015769 :DIS : CHARGE DISTANCE ( 0.0092664 for atom 6 spin 1) 0.0015106 :DIS : CHARGE DISTANCE ( 0.5478509 for atom 4 spin 1) 0.0466613 :DIS : CHARGE DISTANCE ( 0.0078766 for atom 6 spin 1) 0.0014700 :DIS : CHARGE DISTANCE ( 0.9814094 for atom 4 spin 1) 0.0939173 :DIS : CHARGE DISTANCE ( 0.0070829 for atom 6 spin 1) 0.0015672 :DIS : CHARGE DISTANCE ( 0.0411319 for atom 4 spin 2) 0.0053433 :DIS : CHARGE DISTANCE ( 0.0072009 for atom 6 spin 1) 0.0014308 :DIS : CHARGE DISTANCE ( 0.1357701 for atom 4 spin 2) 0.0150618 (3) magnetic moments are zero within spheres whereas there is :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00010 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.00003 (4) my case.inm BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.005 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 9999 8 idum, HISTORY :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 with PRATT after 100 iterations MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 Do you have any hints how to converge the calculations? (ii) I am running the calculations with version 12.1. The runsp_c_lapw script has been updated (debugged) in version 13.1 but SCF diverges in my cases (thin and thicker films). Does anybody experience similar problem? Best regards, Martin Gmitra Uni Regensburg _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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