24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

小莫2016

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 16.6
散金: 20
帖子: 98
在线: 14.8小时
虫号: 4953995
注册: 2016-08-29

[求助] 新手求教QE怎样运行.in文件，使用什么运算

QE的帮助文件
1) make a self-consistent calculation (input=si.scf.in,
output=si.scf.out)

2) make a phonon calculation for gamma point (input=si.phG.in,
output=si.phG.out). Note that outdir and prefix have the same
values as in the input for scf calculation.
Note that the q-point (the Gamma point in this case) is read
after the namelist inputph.
Dynamical matrix will be saved for further analysis in fildyn (whose
default name is 'matdyn', here overwritten to si.dynG)

The Gamma point is the ONLY one for which the phonon code can be run
directly after the scf run (provided save file was defined).
For all other points in the BZ a non-scf preparatory run is needed,
as it is shown here for the X point.
只说了计算，怎么计算啊？我是一个初次使用linux和QE的小白

回复此楼