版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

cast510

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 972.8
帖子: 95
在线: 219.9小时
虫号: 600993

[交流] 自洽计算

abinit中那些需要自洽计算那些需要非自洽计算，下面的这个教程有些不明白，请高手指点一下。
Organization of Response Function computation

1) The response to an atomic displacement with q = 0

自洽 GS 計算 (with kptopt=1)
自洽 RF 計算以原子位移微擾 with the half set of special points (with kptopt=2)
2) The response to an electric field with q = 0

自洽 GS 計算 (with kptopt=1)
非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3)
自洽 RF 計算以電場微擾 with the half set of special points (with kptopt=2)
3) The response to an atomic displacement in the special case where q connects k-points that both belong to the special

                  k-point grid, the following procedure is suggested :

自洽 GS 計算 (with kptopt=1)
自洽 RF 計算以原子位移微擾 with the full set of special points (with kptopt=3)
4) The response to an atomic displacement for a general q point, the following procedure is suggested :

自洽 GS 計算 (with kptopt=1)
非自洽 GS 計算以 k + q 點 that might be reduced thanks to symmetries (with kptopt=1)
自洽 RF 計算以原子位移微擾 with the full set of special points (with kptopt=3)
5) The computations of responses at gamma, in the case where the full dynamical matrix as well as the dielectric tensor

                  and the Born effective charges are needed, can be combined as follows :

自洽 GS 計算 (with kptopt=1)
三個方向的非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3)
所有的自洽 RF 計算以電場微擾和原子位移微擾 with the half set of special points (with kptopt=2)
6) 不同 q 的波向量不能混著算微擾，但可以算其他的。 Supposing that perturbations at q=0 and a general q point are
                  to be performed, they will be combined as follows :

自洽 GS 計算 (with kptopt=1)
三方向的非自洽 RF 計算以 ddk 微擾 with the half set of special points (with kptopt=2, and iscf=-3)
所有 q = 0 的自洽 RF 計算以電場微擾和原子位移微擾 with the half set of special points (with kptopt=2)
非自洽 GS 計算 with the set of k+q points, that might be reduced thanks to symmetries (with kptopt=1)
自洽 RF 計算以原子位移微擾 with a q wavevector, with the full set of special points (with kptopt=3)

回复此楼

» 猜你喜欢

323求调剂已经有6人回复
一志愿北京化工大学 070300 学硕 336分求调剂已经有4人回复
352求调剂已经有3人回复
一志愿东华大学化学070300，求调剂已经有8人回复
277材料科学与工程080500求调剂已经有7人回复
317求调剂已经有18人回复
293求调剂已经有5人回复
280分求调剂一志愿085802 已经有7人回复
0854电子信息求调剂已经有3人回复
263求调剂已经有4人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2012-01-31 16:05:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mrd-81

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1751.4
帖子: 128
在线: 142.4小时
虫号: 550877

★ ★
cast510(金币+1):谢谢参与
uuv2010(金币+1): 多谢提示 2012-02-03 13:08:24

看例文吧