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
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