Dear Prof. Marks,
I did new tests with the problematic system and I got some
interesting results.
Roughly speaking, I have a set of case.struct files to optimise internal
parameters. I got them through x optimize using option 8 ( VARY C/A RATIO
and VOLUME (2D-case) (tetr and hex lattices) )
Without knowing exactly what this is, almost certainly this is clmextrapol
related, perhaps no prior data from lstart. I am 99% certain it is not a
mixer bug. If there are NaN in the density files things can go wrong in the
mixer, perhaps an infinite loop. That is something which is very hard to
Dear Prof. Marks,
What do you mean with a large discrepancy in the new charge density ?
I am facing some problems with a change in :NEC03 around 2.15. Would
this be the case ?
All the best,
Luis
PS: I am using Wien2k-13
2014-09-16 9:42 GMT-03:00 Laurence Marks
A small discriepancy (grep -e :NEC03 case.scf) would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.98254 Valence
i.e. around 0.0175
A large one would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.68254 Valence
i.e. around 0.3175
A difference of 2.15 says that there
Dear Prof. Marks,
I found my mistake !
Thank you for your attention !
All the best,
Luis
2014-09-17 11:10 GMT-03:00 Laurence Marks l-ma...@northwestern.edu:
A small discriepancy (grep -e :NEC03 case.scf) would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0
I have a suspicion that for some systems MSR1a does not do so well and it
is associated with a large discrepancy in the new charge density (:NEC03).
This may be a source of problems, or just a symptom. If you have cases
where MSR1a was not bahaving so well can you please check this and let me
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