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Scripts, Tutorials and Applications / # Pulay mixing inversion failed. Using only last step.
« on: March 22, 2012, 18:42 »
Hello
I am working with two probe system. Chosen transitional metal atom Co as scattering region atom.
I am trying to calculate its DOS with initial spin 7/2.
in 1st step(sc 0) i am getting spin up and spin down values, but in sc 1 and further sc step getting red line entitled as "# Pulay mixing inversion failed. Using only last step."
still script is running but not getting values for its spin.
let me help me how to resolve this problem?
In case of spin how to initialize its magnetic moment?
I am working with two probe system. Chosen transitional metal atom Co as scattering region atom.
I am trying to calculate its DOS with initial spin 7/2.
in 1st step(sc 0) i am getting spin up and spin down values, but in sc 1 and further sc step getting red line entitled as "# Pulay mixing inversion failed. Using only last step."
still script is running but not getting values for its spin.
let me help me how to resolve this problem?
In case of spin how to initialize its magnetic moment?