Re: [SIESTA-L] One problem of using OrderN mothod.

2005-01-04 Thread Andrei Postnikov
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

[SIESTA-L] RE : [SIESTA-L] One problem of using OrderN mothod.

2005-01-04 Thread BOUYER Frédéric 153746
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

[SIESTA-L] One problem of using OrderN mothod.

2005-01-04 Thread Xiao Changyong
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