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)
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)
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)
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)