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