Hi,
it seems that OrderN works only for non-magnetic AND insulating systems,
i.e. you must have
i) an even total number of electrons (of course; as the simplest test
that you are not trying to run a magnetic system), but also
ii) your system must indeed be non-magnetic and
iii) have a good band g
Title: Message
Hi,
I had
few days ago same messages, but did not remember how to overcome the problem.
Try to change the functional (Kim, Ordejon-Mauri), or the fermi energy (ON.eta
parameter), or try to use ON.ChemicalPotentialUse.
Could
you please send your out file, in order to help yo
Title: One problem of using OrderN mothod.
Hi, all,
When I chose the method OrderN to calculate a small system, single-cell formed a metal wire, however, I got the following prompt:
Ordern: enum= 99.000
cspa: ERROR: Wrong total charge; odd charge: 0.E+000
ERROR: Charge
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