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optimization of the volume
Date: 2012/01/02 20:52
Name: Sajad Ahmad   <wsajad44@yahoo.com>

dear openmx users,
i have some problems as i am not able to optimize the volume of the l-alanine, molecular formula (C3H7NO2). The experimental volume is 2906 au^3 whereas mine is optimizing around 3100 au^3. i have performed the calculation for both bulk and the cluster but could not optimize around the experimental. so i request to please help me in this regard..

my input file parameters are as follows:


Species.Number 4

<Definition.of.Atomic.Species

H H5.0_E-s1p1 H_CA11

C C5.0_E-s2p1 C_CA11

N N5.0_E-s2p1 N_CA11

O O5.0_E-s2p1 O_CA11

Definition.of.Atomic.Species>


Even i have performed the calculations using different basis sets as

Species.Number 4

<Definition.of.Atomic.Species

H H5.0_E-s1 H_CA11

C C5.0_E-s1p1 C_CA11

N N5.0_E-s1p1 N_CA11

O O5.0_E-s1p1 O_CA11

Definition.of.Atomic.Species>

and

Species.Number 4

<Definition.of.Atomic.Species

H H5.0_E-s1p1 H_CA11

C C5.0_E-s1p1 C_CA11

N N5.0_E-s1p1 N_CA11

O O5.0_E-s1p1 O_CA11

Definition.of.Atomic.Species>


the space group of l-alanin is P212121

kindly help me

with regards
e
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