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
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