Hi, I was read the RASPA doc and have some confuse in "Example 4: Adsorption of CO2 in Na-LTA" in Page 98 :
1.the guide says "it is important to start from crystallographic position ", but the example use "RestartFile no". So I am confuse how to define position with my cif while keep it's "Cation attribute" in Raspa. Should I run a simulation to generate random cation position in a restart file, and then substitute the cations position from cif?
2.the guide also says "use only translation for the ions" and "Reinsertion moves may transport the ions to positions in the windows and this is especially important for diffusion". Does the "reinsertion" is one kind of "translation"（equal to randomtranslation here,right?)? Since we already take a cation position from cif，why should we randomly change them positon to make the cif position meaningness?
3.the Example 5 also says "the ions are read from the restart file" but the "RestartFile no" still exists below. Is that some mistake?
thanks for your time and I will appreciate it if someone response my question
1.the guide says "it is important to start from crystallographic position ", but the example use "RestartFile no". So I am confuse how to define position with my cif while keep it's "Cation attribute" in Raspa. Should I run a simulation to generate random cation position in a restart file, and then substitute the cations position from cif?
2.the guide also says "use only translation for the ions" and "Reinsertion moves may transport the ions to positions in the windows and this is especially important for diffusion". Does the "reinsertion" is one kind of "translation"（equal to randomtranslation here,right?)? Since we already take a cation position from cif，why should we randomly change them positon to make the cif position meaningness?
3.the Example 5 also says "the ions are read from the restart file" but the "RestartFile no" still exists below. Is that some mistake?
thanks for your time and I will appreciate it if someone response my question