Hi, This is Sayan. I am new to Quantum espresso. I want to calculate DOS structure for a magnetic system and need to use the starting_magnetization parameter. I am confused since I read it can be calculated for individual atom in the system by applying the following formula, (NVU - NVD)/(NVU+NVD) (NVD and NVU are the number of no. of valance electron in up and down state). and it should be within -1 to +1. Now applying the formula how can possibly it be -ve? And also in some tutorial I have seen that for Silicon the value of the parameter has been used as 0.7, which should be 0.5 if I follow the formula. It will very helpful if somebody can tell me what is the exact procedure to calculate the same. Thanks in advance.
Sayan Chaudhuri
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