5 votes

How to resolve "Error in Cholesky factorisation in cdiag" in SIESTA?

Generally a failure in the Cholesky factorization happens when two orbitals are extremely similar and thus the overlap matrix $\mathbf S$ becomes singular. If you get this error first check the ...
  • 1,814
4 votes

Recommendation of open source software that could build Heterostructure models visually?

Not a fully GUI solution but if we can assume you get a primitive cell to work with, Atomic Simulation Environment can generate your surface. For some extra spice, its common to want to make root ...

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