You have to be careful about semantics (language) here. In the user guide
-cc and -ec are referred to as "Charge Convergence" and "Energy
Convergence", but they could better be written as "Charge Consistency" and
"Energy Consistency". The scf iteration will continue until neither
changes, i.e.
-0.00013 is "zero" !
Much more important: is k-mesh and RKMAX fully converged !
It is converged only if NOTHING changes when you increase them.
A permanent small neg or positive MM could hint to "problems" of the BZ
integration: better k-mesh, unshifted mesh, change from TETRA to TEMP
with
Dear wien2k users,
Can I converge simulations to the last decimal place in the magnetic
moments? Or do the numerical errors stop me from achieving such accuracy?
For example, I have made a calculation with -cc 0.000 001 but i get:
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00013
:MMTOT:
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