Hello Everyone,
I'm using GULP calculate Shell mode and interatomic potentials but i can't find core charge and shell charge. Althought, i have used command "CHARGE" but value of Charge not change in file output. I have tried many ways...
Please help me find core charge and shell charge by GULP!
Many thanks,
Best regards!
I'm using GULP calculate Shell mode and interatomic potentials but i can't find core charge and shell charge. Althought, i have used command "CHARGE" but value of Charge not change in file output. I have tried many ways...
Please help me find core charge and shell charge by GULP!
Many thanks,
Best regards!