Hi, In fact, I just used the small system as a test. In my calculation, I used a cell with more than 70 atoms including metal atoms and other nonmetal elements, If I just caluclate whiel regarding the system as one molecule, it works, but when I imposed a periodic condition to it in one direction, it didn't work. And I got the following prompt, wgthopt(maxkopt): maxkopt is too large, cannot be handled.
I already checked the source codes, I also have the feeling that maxkopt is too large. By the way, the workstation I used has 2G memory. Do you have any good suggestion? Regards, David, XIAO -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] Behalf Of Andrei Postnikov Sent: 星期二, 4 一月, 2005 PM 11:16 To: SIESTA-L@LISTSERV.UAM.ES Subject: Re: [SIESTA-L] One problem of using OrderN mothod. 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 gap. Does your metal chain fulfil all these conditions? And: Do you really need OrderN for so small system? Best regards, Andrei Postnikov +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany | +-- [EMAIL PROTECTED] --------- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Tue, 4 Jan 2005, Xiao Changyong wrote: | 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: 0.0000E+000 | ERROR: Charge must be EVEN to use Order-N option. | | | In my calculation, a single-cell has 9 atoms, and each atom has 11 | valence electrons. | So that it means I must design a system with even number of electron. Am | I right? | If it is true, I must use a multi-cell for my case. | | I am looking forward to hearing from you. | | Regards, | David, Changyong XIAO |
