Dear,
Soryy to trouble you. I have trouble in choosing proper RMT parameters
of Au38(SCH3) system. the structure of Au38(SCH3) has been attached. I hope
that you could help me with it. Thank you very much.ps: I use the w2web to run init_lapw, and the default value of RMT is 2 for 4 atoms. When the nn value is set as 2, the errors occur. When I choose smaller values, warnings occur. Best wishes Wenwu
au38_23.cif
Description: Binary data
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