win下命令行运行Shermo-2.3.5 ilowfreq默认设置

QuantumicGuy

win下使用Shermo-2.5.3，settings.ini中设置的ilowfreq= 2
ilowfreq= 2  //Treatment of low frequencies. 0: Harmonic. 1: Raising low frequencies. 2: Grimme's entropy interpolation

以命令行方式运行，不指定-ilowfreq 2，输出的数据是ilowfreq= 0（Harmonic）的值
输入：
D:\master\calc\3tri\optf
λ shermo bb_2_x_t_optf.log -E -1690.090384584638
输出片段：
Low frequencies treatment: Harmonic approximation
Thermal correction to G:   1190.519 kJ/mol    284.541 kcal/mol   0.453445 a.u
------
输入：
D:\master\calc\3tri\optf
λ shermo bb_2_x_t_optf.log -E -1690.090384584638 -ilowfreq 2
输出片段：
Low frequencies treatment: Grimme's interpolation for entropy
Thermal correction to G:   1201.387 kJ/mol    287.138 kcal/mol   0.457584 a.u.

怎么设置才能以命令行方式运行shermo时，使ilowfreq参数像T= 298.15 P= 1.0一样，默认是ilowfreq= 2

sobereva

Shermo手册里搜Shermopath