Dear Mehmet Thanks for your suggestions.
I mean that the energy does't converge in the structure optimization. So could you please send me an example input.fdf of ZGNR for structure optimization? Best Regards Liangzhi Kou ----- 原文 ----- 发件人: Mehmet Topsakal 主 题: Re: [SIESTA-L] Converge problem of graphene nanoribbons 时 间: 2010年7月14日 13:07:41 Dear Liangzhi, Your input fdf contains too much input tags. I suggest you to reduce them. The attached INCAR.fdf helped me to produce familiar band structure of a ZGNR3. Regards. On Wed, Jul 14, 2010 at 9:34 PM, <kouliang...@sogou.com> wrote: Dear siesta user Recently, I encount a strange problem when I try to investigate the properties of graphene nanoribbons. The energy always not converge in the stage of structure optimization. However, the converge is good for the 2D graphene sheet and other 1D nanoribbons, such as BN or ZnO nanoribbons. I am very puzzling ahout this strange issue. I have attached my input files for siesta calculations, it is appreciated to have any suggestions. Regards Liangzhi Kou -- /------------------------------------------------------------------\ Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/Türkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr
