Python TDDFTPES.save_folded_pes Exemples

Exemple #1

           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1,1])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('CO-td.dat', folding=None)

pes = DOSPES(m_c, d_c)
pes.save_folded_pes('CO-dos.dat', folding=None)

Exemple #2

Fichier : PES_NH3.py Projet : robwarm/gpaw-symm

           parallel={'domain': mpi.size},
           xc='PBE', txt='NH3-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1,1,-1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='NH3-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1, 0.5, 0.5, -0.5])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('NH3-td.dat', folding=None)

pes = DOSPES(m_c, d_c, shift=True)
pes.save_folded_pes('NH3-dos.dat', folding=None)

Exemple #3

Fichier : PES_CO.py Projet : robwarm/gpaw-symm

           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-m.txt', spinpol=True)

m = atoms.copy()
m.set_initial_magnetic_moments([-1,1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c, nbands=16, mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands':10},
           parallel={'domain': mpi.size},
           xc='PBE', txt='CO-d.txt', spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1,1])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart=0 # band index of the first occ. band to consider
jend=15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2 , istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('CO-td.dat', folding=None)

pes = DOSPES(m_c, d_c, shift=True)
pes.save_folded_pes('CO-dos.dat', folding=None)

Exemple #4

m = atoms.copy()
m.set_initial_magnetic_moments([-1, 1, 1, -1])
m.set_calculator(m_c)
m.get_potential_energy()

d_c = GPAW(gpts=N_c,
           nbands=16,
           mixer=MixerDif(0.1, 5, weight=100.0),
           convergence={'bands': 10},
           parallel={'domain': mpi.size},
           xc='PBE',
           txt='NH3-d.txt',
           spinpol=True)

d = atoms.copy()
d.set_initial_magnetic_moments([-1, 1, 1, -1])
d_c.set(charge=1)
d.set_calculator(d_c)
d.get_potential_energy()

istart = 0  # band index of the first occ. band to consider
jend = 15  # band index of the last unocc. band to consider
d_lr = LrTDDFT(d_c, xc='PBE', nspins=2, istart=istart, jend=jend)
d_lr.diagonalize()

pes = TDDFTPES(m_c, d_lr, d_c)
pes.save_folded_pes('NH3-td.dat', folding=None)

pes = DOSPES(m_c, d_c)
pes.save_folded_pes('NH3-dos.dat', folding=None)