1：产生结构文件；
2：初始化结构文件； init_lapw
3:自洽计算力，看受力大小； run_lawp -fc 1
4:位置最优化；min_lapw -p -没有NI选项则从头初始化
位置最优化初始文件； case.inM 同时产生case.hess
grep –e :LABEL case.outputM
where :LABEL can be any of
:ENE 能量(should decrease overall, but can go up for single steps),
:GRAD (should also go down, but could sometimes also go up for some time as
long as the energy still decreases),
:MIN (provides a condensed summary of the progress),
:WARN (may indicate a problem),
:DD (provides information about the step sizes and mode used).
产生case.struct 是最终位置文件； case.struct_org 是初始文件
case.inM 输入文件
The main control file is case.inM which has the format:
---------------- top of file: case.inM --------------------
PORT 2.0 (PORT tolf (a4,f5.2))
1.0 1.0 1.0 3.0 ( 1..3:DELTA, eta)
1.0 1.0 1.0 6.0 ( 1..3=0 constraint)
------------------- bottom of file ------------------------
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