Dear all,
I calculate systems with f-electrons, and have noticed some strange
convergence during the cycles (not once and not in one system).
In the first, second, forth iterations the filling of the f-bands is
rather reasonable, but what happens in the 3,5,6 ites with the down charge?
1ite
:QTL034: 1.0233 2.8713 0.2151 6.9471.
:QTL034: 1.0176 2.8442 0.1827 0.0900.
2ite
:QTL034: 1.0242 2.8740 0.2214 6.9507.
:QTL034: 1.0182 2.8467 0.1878 0.0990.
3ite
:QTL034: 1.0359 2.9067 0.3241 6.9840.
:QTL034: 1.0293 2.8831 0.2661 6.9510.
4ite
:QTL034: 1.0251 2.8773 0.2304 6.9555.
:QTL034: 1.0194 2.8503 0.1944 0.1155.
5ite
:QTL034: 1.0320 2.8969 0.2838 6.9750.
:QTL034: 1.0257 2.8716 0.2367 6.2775.
6ite
:QTL034: 1.0320 2.8965 0.2829 6.9747.
:QTL034: 1.0257 2.8710 0.2360 6.1812.
:DIS ( 1.5148058 for atom 34 spin 2) 0.4262988
:DIS ( 1.4717688 for atom 34 spin 2) 0.4068688
:DIS (10.3075097 for atom 34 spin 2) 0.3936483
:DIS ( 1.4038974 for atom 34 spin 2) 0.3839130
:DIS ( 8.9221003 for atom 34 spin 2) 0.3558997
:DIS ( 8.7445558 for atom 34 spin 2) 0.3531774
This worsens the whole convergence, IMHO. Is this behaviour normal?
Finally, the systems usually converge, with normal results, and there is
no such jumps closer to the end of the cycle. This strangeness is only
at first iterations, and does not affects the final results.
Best regards,
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
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