subject:"\[SIESTA\-L\] One problem of using OrderN mothod."

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

2005-01-05 Thread Xiao Changyong

, David, XIAO -Original Message- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] Behalf Of Andrei Postnikov Sent: æ˜ŸæœŸäºŒ, 4 ä¸€æœˆ, 2005 PM 11:16 To: SIESTA-L@LISTSERV.UAM.ES Subject: Re: [SIESTA-L] One problem of using OrderN mothod. Hi

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