Dear Roman, Thank you for your advices.
I have calculated Fe crystal, the symmetry of S and H are all acceptable from the constructioin of H and S till the exit of calculation. But for molecule, such as H2O, it is much different. After the construction of H and S, H and S exhibit symmetry. However, in MD process, the unsymmetry problem appeared with H, usually happened at the 9th digit after decimal point. I am not sure if this is acceptable. Best regards, Xiao, David. -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] Behalf Of Cosmin ROMAN Sent:
