Procedure for calculating renormalised interatomic force constants at continuous temperatures

[zentenmiyata]

Dear developers,

This is Miyata.

Is it possible to use the following procedure to calculate the renormalized interatomic force constants?

Step 1: Run the calculation with the following keywords in the SCPH calculation.
TMAX = 300; TMIN =0; DT = 10

Step 2: After the dfc2 file is generated, separate the file manually for each temperature. For example

"#"Temp = 0
0 0 0 0 0 0 0 0.000686131190338486
0 0 0 0 0 0 0 1 -0.000460323871033767
0 0 0 0 0 0 2 0.000111073944057536
0 -1 -1 0 0 1 0 0 0 0.000111341681734019
0 -1 -1 0 0 1 1 -2.11451021491216e-05
0 -1 -1 0 0 1 2 -9.68301764684459e-05
-1 0 -1 0 0 2 0 -7.20319353220466e-05
-1 0 -1 0 0 0 2 1 2.1145102148952e-05
-1 0 -1 0 0 2 2 -4.13887091316864e-05
0 0 -1 0 0 3 0 -3.46090428259286e-05
Save as 0K.dfc2 file

--
"#"Temp = 10
0 0 0 0 0 0 0 0.000686131190312088
0 0 0 0 0 0 1 -0.0004603238710329
0 0 0 0 0 0 2 0.000111073944062441
0 -1 -1 0 0 1 0 0 0 0.000111341681735853
0 -1 -1 0 0 1 1 -2.11451021514186e-05
0 -1 -1 0 0 1 2 -9.68301764715141e-05
-1 0 -1 0 0 2 0 -7.20319353253599e-05
-1 0 -1 0 0 0 2 1 2.11451021513813e-05
-1 0 -1 0 0 2 2 -4.13887091339207e-05
0 0 -1 0 0 3 0 -3.46090428278434e-05
Save as 10K.dfc2 file

・・・・・
・・・

Step 3: Calculate the renormalized interatomic force constants for each temperature using **K.dfc2 files and the dfc2 module.
　　dfc2 2nd_IFC.xml scph_0K.xml 0K.dfc2 0
　　dfc2 2nd_IFC.xml scph_10K.xml 10K.dfc2 10
　　dfc2 2nd_IFC.xml scph_20K.xml 20K.dfc2 20
　　・・・・
　　dfc2 2nd_IFC.xml scph_300K.xml 300K.dfc2 300

For continuous temperatures, I want to use "WARMSTART = 1" in my SCPH calculations to converge as efficiently as possible.

Best regards,
Miyata