自动回复: [CALYPSO] Dear Calypso Developers and Users, I am currently usingCalypso for solid-solid interface prediction and have encountered two issuesduring my work. I would greatly appreciate it if anyone could provide someexplanations and guidance. My first quest

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[Jim Lorde]

Dear Calypso Developers and Users,

I am currently using Calypso for solid-solid interface prediction and have encountered two issues during my work. I would greatly appreciate it if anyone could provide some explanations and guidance.

My first question is about the @COORDINATE_NUMBER variable. I noticed from the manual that each line of this variable corresponds to 5 parameters, but in version 7.4.0 of Calypso, each line of this variable seems to require 6 parameters. Could you please explain the specific meanings of these 6 parameters required by the @COORDINATE_NUMBER variable in version 7.4.0? This will help me avoid errors in parameter setting during subsequent calculations.

My second question is related to solid-solid interface prediction using given substrates. I would like to know how the two given substrates are assembled during the interface prediction process. In addition, does the program have any restrictions on the box range of these two substrates or other aspects (such as lattice matching, orientation relationship, etc.)? Clarifying these restrictions will help me better prepare the input files and improve the accuracy of prediction results.

Thank you very much for your time and help. I look forward to your replies.

Best regards,

Jim