[Wien] Optimization of monoclinic structure

Dear all, Thank you for your suggestions . Now I have a bit confusion like while optimizing monoclinic structure does A, B,C,and GAMMA changes at the same time or we need to do them separately? Also while running optimization, after first cycle it shows ERROR and stops running. LIKE THIS.. 46.9u 0

Re: [Wien] Optimization of monoclinic structure

I don't remember.  Probably all parameters are fixed except for one of them, then this is repeated separately for each parameter: A, B, C fixed with changing GAMMA value, then A, B, GAMMA fixed with changing C value, then ... B, C, GAMMA fixed with changing A value "x optimize" or OrthoOpt prob

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

Thank you very much for you suggestion! I calculated the primitive reciprocal vectors by hand considering the same coordinate system as XCrySDen uses for the primitive cell and found out that in fact it gets the right reciprocal vectors for this space group. Only the primitive Brillouin zone th