Thank you, But there is something strange; If
MoS2-Ti.struct is the doped supercell but without having run "x struct", then if I do; x sgroup cp MoS2-Ti.struct_sgroup MoS2-Ti.struct init -b it does not work But if I do; x sgroup cp MoS2-Ti.struct_sgroup MoS2-Ti.struct x sgroup cp MoS2-Ti.struct_sgroup MoS2-Ti.struct init -b it works Pablo The attached struct is the doped struct without having run "x struct"
MoS2-Ti-2.struct
Description: MoS2-Ti-2.struct
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