failed convergance for a single atom


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Hi Alexx,

With the current development version of the code, running in serial, your calculation converges in 7 iterations:

 Setting level-shift to   2.00 to force positive preconditioner
Warning: symmetry breaking in RKS: 0.164620275346105
6 -25645.0431550529 5.33D-03 1.54D-03 148.6

*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5

*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5

*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5

*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5
Warning: symmetry breaking in RKS: 0.164681101004830
7 -25645.0431560512 2.64D-04 9.22D-05 150.2


        Total DFT energy =   -25645.043156051197
One electron energy = -35173.158088234217
Coulomb energy = 9957.539244877560
Exchange-Corr. energy = -429.424312694540
Nuclear repulsion energy = 0.000000000000

Numeric. integr. density =       90.000000001906

So maybe there is something else in your input that gets in the way (your post seemed to suggest that the Uranium atom input was just a part of a larger input file), maybe some issue in the code has been fixed in the meantime. Can you provide some more details on what you are trying to do, please?

Huub