[gpaw-users] gpaw-users Digest, Vol 175, Issue 14

[DAMEGARIN SAMBIANI]

Request for Assistance with Extracting Hamiltonians in Real Space using GPAW

Hi GPAW USER,

I am writing to you as a user of GPAW to request your assistance with
extracting Hamiltonians in real space for electronic transport
calculations. I would like to share with you the method I am using, based
on a specific module, and I would appreciate any feedback or suggestions
you might have.

Thank you in advance for your time and valuable assistance.

# Setup the Atoms for the scattering region.
atoms = Atoms("Pt5H2Pt5", pbc=(1, 0, 0), cell=[9 * a + b + 2 * c, L, L])
atoms.positions[:5, 0] = [i * a for i in range(5)]
atoms.positions[-5:, 0] = [i * a + b + 2 * c for i in range(4, 9)]
atoms.positions[5:7, 0] = [4 * a + c, 4 * a + c + b]
atoms.positions[:, 1:] = L / 2.0
# Attach a GPAW calculator
calc = GPAW(
    h=0.3,
    xc="PBE",
    basis="szp(dzp)",
    occupations=FermiDirac(width=0.1),
    kpts=(2, 1, 1),
    mode="lcao",
    txt="pt_h2_lcao_scat.txt",
    mixer=Mixer(0.1, 5, weight=100.0),
    symmetry={"point_group": False, "time_reversal": False},
)
atoms.calc = calc
atoms.get_potential_energy()  # Converge everything!
Ef = atoms.calc.get_fermi_level()

S1 = TightBinding(atoms, calc)
H_NMM, S_NMM = S1.h_and_s()                              # (2,158,158)
H, S = H_NMM[0], S_NMM[0]
fmt = ["%16.10E" for _ in range(H.shape[1])]
np.savetxt("H.txt", H, fmt=fmt)
fmt = ["%16.10E" for _ in range(S.shape[1])]
np.savetxt("S.txt", H, fmt=fmt)


Best regards,

SAMBIANI

PhD student

Le mar. 13 août 2024 à 10:29, <gpaw-users-request at listserv.fysik.dtu.dk> a
écrit :

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> ----------------------------------------------------------------------
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> Message: 1
> Date: Tue, 13 Aug 2024 06:54:30 +0000
> From: DAMEGARIN SAMBIANI <sambianidamegarin at gmail.com>
> To: Mikael Kuisma <kuisma at dtu.dk>
> Cc: "gpaw-users at listserv.fysik.dtu.dk"
>         <gpaw-users at listserv.fysik.dtu.dk>
> Subject: Re: [gpaw-users] gpaw-users Digest, Vol 175, Issue 6
> Message-ID:
>         <
> CAJnjcbFF39UwRco29LEUOEnikaHvxVbVCPWp5c74r2wXjXhQvg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
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> Hi Mikael!
>
> What would be the unit of my potential when using the Poisson solver in
> GPAW with a density given in eV/???
>
> SAMBIANI
> PhD student
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