Dear all, Any one could please shortly summarize the difference between the scf calculation in CP.x and in PW.x? It occurs to me that the total energy and the absolute value of KS energy are different between them, and the energy difference between KS orbitals are similar but still shows some deviation( I have used the same etot_conv_thr for both calculation). If you could also suggest me any link or documentation where this issue is addressed, it would be great! Thank you very much in advance.
=================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory ===================
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