Hi i am trying to make 2 layers of Polyvinyl alcohol its unit cell has 2 chains of [-CH2CHOH]i.e. 14 atoms using supercell(1 3 2) ,lattice parametre (7.83, 2.52, 5.51, 90, 91.7,90) layers formed if NumCGSteps 0 but as i go for relaxation with NumCGSteps 500 to 800 all bond breaks.........chain structure deformed how can i go for relaxation?what can be reason behind breakage of structure?strong hydogen bonding? should i go with change in lattice parameters?
thanks
