Dear all, I have something unclear with lattice parameter of GGA Siesta calculation on Body centered Cr. Calculation without SpinPolarized gives lattice parameter a=2.89 Angstrom. The experimental value is a=2.88. Same calculation with "SpinPolarized= True" gives a=3.94 Angstrom which is very differnt from 2.88. Could anyone tell me where i am wrong? Thank you
- [SIESTA-L] Problem with lattice parameter of Cr fatah chiter