[SIESTA-L] convergence problem in polyner chains

Tue, 13 Dec 2011 21:47:37 -0800 

---------- Forwarded message ----------
From: vaneeta bala <[email protected]>
Date: Wed, Dec 14, 2011 at 10:36 AM
Subject: [SIESTA-L]
To: [email protected]


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

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