24小时热门版块排行榜    

查看: 582  |  回复: 1

hpfamily1988

木虫 (著名写手)

[求助] ATAT软件fitfc命令多步弛豫的自由度怎么设置

利用ATAT计算振动自由能时需要多步弛豫,ATAT manual中对每步弛豫自由度设置说法各不相同,不明白应该怎么设置,背后的原因又是什么?
下面是manual中各步弛豫的说明:
1. fully relax the structure
making sure the vasp.wrap file indicates that all degrees of freedom must be relaxed
是指ISIF=3吗?
2. Generation of the pertubations
make sure that the vasp.wrap file is modified so that all degrees of freedom except volume are allowed to relax
是指ISIF=4?
3. use the ab initio code to calculate reaction forces for each perturbation
make sure that the vasp.wrap file indicates that no degrees of freedom are allowed to relax and the smearing is used for Brillouin zone integration. Do not use the DOSTATIC option.
no degrees of freedom are allowed怎么设置?
回复此楼

» 本帖@通知

» 猜你喜欢

已阅   关注TA 给TA发消息 送TA红花 TA的回帖

hpfamily1988

木虫 (著名写手)

坐等高手。
2楼2016-01-18 17:28:55
已阅   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 hpfamily1988 的主题更新
信息提示
请填处理意见