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c_chi

木虫 (正式写手)

应助: 17 (小学生)
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虫号: 1253512
注册: 2011-04-02
性别: GG
专业: 凝聚态物性I:结构、力学和

[求助] siesta计算过程中scf项出现******字符串

各位大神好，我想计算双层石墨烯间夹杂Fe原子的电子性能，但给出如下提示。事实上BLG间距是小了点，出现了原子间距过小的warning，我是想能不能就这样优化到合适的间距？还有如下的******是不是原子间距造成的？
另外，如果要消除这些，是建模的时候直接把BLG间距拉大？还是有什么其他参数问题可以解决问题？
先谢谢各位了。。。

outcell: Cell vector modules (Ang) : 40.000000 40.000000 20.000000
outcell: Cell angles (23,13,12) (deg):    90.0000    90.0000    90.0000
outcell: Cell volume (Ang**3)       :  32000.0000
siesta: WARNING: Atoms    7 33 too close: rij = 0.266889 Ang
siesta: WARNING: Atoms 29 95 too close: rij = 0.273876 Ang
siesta: WARNING: Atoms 35 99 too close: rij = 0.301718 Ang
siesta: WARNING: Atoms 48 130 too close: rij = 0.321959 Ang
siesta: WARNING: Atoms 49 132 too close: rij = 0.253787 Ang
siesta: WARNING: Atoms 50 131 too close: rij = 0.361778 Ang
siesta: WARNING: Atoms 105 107 too close: rij = 0.470377 Ang
siesta: WARNING: Atoms 130 132 too close: rij = 0.507584 Ang
siesta: WARNING: Atoms 131 132 too close: rij = 0.444858 Ang
siesta: WARNING: Atoms 173 174 too close: rij = 0.402677 Ang
siesta: WARNING: Atoms 269 274 too close: rij = 0.353834 Ang

siesta: iscf Eharris(eV)    E_KS(eV) FreeEng(eV) dDmax  Ef(eV)
siesta: 1 -3515456.3077  2797868.3541  2797864.6052732.2177********
siesta: 2 -2343463.8448 895774.1069 895772.3704****************
siesta: 3 -1788386.6576  1447789.7881  1447788.7844540.7005********
siesta: 4 -1436344.8435  1196312.6218  1196310.2999496.4772********
siesta: 5 -1287874.8849  1051198.0054  1051192.6971468.6457********

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