[Wien] [SPAM?] Covergence Problems of Slab Calculation

ÕÅÍú wzhang4 at ustc.edu
Sat Dec 9 16:35:37 CET 2006


Dear wien-users,
        When I used my Fe adsorption model on Zn4O4 with 40Bohr Vacumm between Slab Layers, executed the program "run_lapw -p -i 80 -cc 0.0001  >out&", and the covergence results What i get  from the case are like the things show @last.
        For the Fe reasons I choose -7.0Ry to seperate the core & Valence.RKmax 7.0 .
        The question that puzzled me should be "IS there any problems with my structure,especially the Fe-O bond-length?and the bond-length of the Fe-O I chose is 2.13870 angstrom, and What should I do to change the length, Increase or decrease?or maybe not the bond-legnth reason? 

         And What Should I do to check the reason?How?
         Thanks a lot! 

in cycle 2    ETEST: 0   CTEST: 0
in cycle 3    ETEST: 0   CTEST: 0
in cycle 4    ETEST: .1509470000000000   CTEST: .3806849
in cycle 5    ETEST: .1211920000000000   CTEST: .3092707
in cycle 6    ETEST: .0811985000000000   CTEST: .2151343
in cycle 7    ETEST: .0994920000000000   CTEST: .2085661
in cycle 8    ETEST: .0747730000000000   CTEST: .1156605
in cycle 9    ETEST: .0187465000000000   CTEST: .1451649
in cycle 10    ETEST: .0159515000000000   CTEST: .0956633
in cycle 11    ETEST: .0151900000000000   CTEST: .0950830
in cycle 12    ETEST: .0077710000000000   CTEST: .0735470
in cycle 13    ETEST: .0059290000000000   CTEST: .0743307
in cycle 14    ETEST: .0046345000000000   CTEST: .0717344
in cycle 15    ETEST: .0035450000000000   CTEST: .0736045
in cycle 16    ETEST: .0041075000000000   CTEST: .0641029
in cycle 17    ETEST: .0045775000000000   CTEST: .0539203
in cycle 18    ETEST: .0061410000000000   CTEST: .0615848
in cycle 19    ETEST: .0063015000000000   CTEST: .0606164
in cycle 20    ETEST: .0582760000000000   CTEST: .0997554
in cycle 21    ETEST: .2043690000000000   CTEST: .2449669
in cycle 22    ETEST: .1272270000000000   CTEST: .0727216
in cycle 23    ETEST: .5653710000000000   CTEST: .4965958
in cycle 24    ETEST: .3614260000000000   CTEST: .0465985
in cycle 25    ETEST: .3572905000000000   CTEST: .0306658
in cycle 26    ETEST: .0041515000000000   CTEST: .0503465
in cycle 27    ETEST: .0028735000000000   CTEST: .0262064
in cycle 28    ETEST: .3609530000000000   CTEST: .2912574
in cycle 29    ETEST: .1817600000000000   CTEST: .1325841
in cycle 30    ETEST: .5887710000000000   CTEST: .5096802
in cycle 31    ETEST: .3734855000000000   CTEST: .1718762

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