-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 small e-temp
On 05/23/2018 03:40 PM, Rui Costa wrote:
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: SPIN MAGNETIC MOMENT IN CELL = -0.00014
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00015
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00017
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00018
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00019
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00021
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00024
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00026
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00028
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00030
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00032
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00034
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00035
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00039
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00059
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00094
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00108
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00106
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00040
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00010
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00014
From the evolution I would say that it is converged to the second last
but I really be sure that the magnetization is converged to the last
decimal place. So my next step would be to run the simulation with -cc
0.000 000 1 until I achieve a smooth convergence.
Additionally, is it possible to display more decimal places in the .scf
file?
Best regards,
Rui Costa.
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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