 Re: A question about the momentum matrix elements calculation ( No.1 ) |
- Date: 2009/09/30 11:30
- Name: T.Ozaki
- Hi,
> The index h_AN has two meanings: lattice vector index n and atomic site index j. The
> index n sums over all lattice points of the nearest neighbors. Would you tell me how
> to determine the lattice points of the nearest neighbors?
You can find how to obtain this informaion, for example, in "Hamiltonian_Band.c"
as follows:
l1 = atv_ijk[Rn][1];
l2 = atv_ijk[Rn][2];
l3 = atv_ijk[Rn][3];
kRn = k1*(double)l1 + k2*(double)l2 + k3*(double)l3;
where l1, l2, and l3 are integer numbers, and a set of them correponds to a lattice point.
> When I calculated the momentum matrix elements P_ij that is proportional to
> summation of OLPpox,y,z in polB.c. Nevertheless, the complex conjugate of P_ij is not
> equal to P_ji. Would you please give me suggestions about the wrong results?
I assume that you are evaluating the momentum matrix elements using
an anticommutation relation. In this case, we have to take account of a contribution
from the non-local potential in the norm-conserving pseudopotential as discussed in
PRB 33, 7017 (1986)(See Eq. 15 in this paper).
Regards,
TO
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| Re: A question about the momentum matrix elements calculation ( No.2 ) |
- Date: 2011/12/24 21:28
- Name: Reza Khordad <rezakh2025@yahoo.com>
- Dear Prof.,
I have a request.
I nrequire some information about the energy related to the momentum matrix element (E^{Gamma}_P)
With best regards,
R. Khordad
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| Re: A question about the momentum matrix elements calculation ( No.3 ) |
- Date: 2012/01/04 18:31
- Name: Sajad Ahmad <wsajad44@yahoo.com>
- dear sir,
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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A question about the momentum matrix elements calculation