Hi, Homa
I think the parameters defined for optimizing graphene nanoribbon are related to your system, such as the dimensions of your simulation cell, and the number of atoms in your system. Something like that influences the optimization results. Regards Fei Mao Beijing Normal University, China -----原始邮件----- 发件人: "homa saeedfiroozeh" <[email protected]> 发送时间: 2012年11月13日 星期二 收件人: "[email protected]" <[email protected]> 抄送: 主题: [SPAM] Re: [SIESTA-L] How to fix the eggbox-effect? Dear Fei Im new siesta user and saw your email about optimization graphene. I want to simulate graphene nanoribbon. On whichparameterscanbesurethat the systemisproperlyoptimized? which parameter i should chek? best regards homa From: 毛飞 <[email protected]> To:[email protected] Sent: Monday, November 12, 2012 4:54 PM Subject: [SIESTA-L] How to fix the eggbox-effect? Hi, all Have you ever met the eggbox effect problem before when you do the geometry optimization with Siesta, and how do you fix it. When I optimize the geometry of graphene which is absorbed with a Mg （Magnesium） atom, I encounter the problem, In my case, the value of Max force vibrates up and down, which do not go to convergence. I learn to the user’s guide, it is said that it may fix the problem just by defining the variable FilterCutoff, but I do not know how to define the suitable value for that variable (As I know, it should lower than the MeshCutoff. In my case, the MeshCutoff is 360 Ry, so how about the FilterCutoff? I have attached the input file and output file). Any comment or suggestion is appreciated. Thank you. Fei Mao Beijing Normal University, China
