ExtraStates
ExtraStates
Section States
Type integer
Default 0
The number of states is in principle calculated considering the minimum
numbers of states necessary to hold the electrons present in the system.
The number of electrons is
in turn calculated considering the nature of the species supplied in the
Species block, and the value of the ExcessCharge variable.
However, one may command Octopus to use more states, which is necessary if one wants to
use fractional occupational numbers, either fixed from the beginning through
the Occupations block or by prescribing
an electronic temperature with Smearing, or in order to calculate
excited states (including with CalculationMode = unocc).
Source information
states/states_elec.F90 : 358
call parse_variable(namespace, 'ExtraStates', 0, nempty)
Featured in tutorials
- Response/Optical_spectra_from_Casida
- Basics/Basic_input_options
- Model/1D_Harmonic_Oscillator
- Model/e-H_scattering
- Unsorted/Basic_QOCT
- Unsorted/Large_systems__the_Fullerene_molecule
- Unsorted/Magnons
- Unsorted/Parallelization_and_performance
- Unsorted/RDMFT
- Unsorted/Wannier90
- HPC/Profiling
- Periodic_Systems/Periodic_systems
- Periodic_Systems/Unfolding
Featured in chapters of the manual:
Featured in testfiles
- components/07-cholesky_serial.01-real.inp
- components/07-cholesky_serial.02-complex.inp
- components/07-cholesky_serial.03-parindep.inp
- components/08-gs.01-cgs_real.inp
- components/08-gs.02-cgs_complex.inp
- components/08-gs.03-mgs_real.inp
- components/08-gs.04-mgs_complex.inp
- components/08-gs.05-drcgs_real.inp
- components/08-gs.06-drcgs_complex.inp
- components/10-hartree_pfft.06-fft-parstates.inp
- components/15-cholesky_parallel.01-real.inp
- components/15-cholesky_parallel.02-complex.inp
- finite_systems_1d/01-hydrogen.02-excited_state.inp
- finite_systems_1d/01-hydrogen.03-dummy.inp
- finite_systems_1d/02-neon_mpi.01-ground_state-IP_par_domains.inp
- finite_systems_1d/02-neon_mpi.02-ground_state-kli_par_domains.inp
- finite_systems_1d/03-He-Hartree-Fock.01-gs.inp
- finite_systems_1d/04-lithium.01-ground_state.inp
- finite_systems_1d/04-lithium.02-absorbing_boundaries.inp
- finite_systems_1d/09-morse.01-gs.inp
- finite_systems_1d/09-morse.02-unocc.inp
- finite_systems_2d/01-quadratic_box.04-spin_polarized.inp
- finite_systems_2d/04-biot_savart.01-gs.inp
- finite_systems_2d/09-magnetic_2d.01-no_field.inp
- finite_systems_2d/09-magnetic_2d.02-gs_gauge_xy.inp
- finite_systems_2d/09-magnetic_2d.03-gs_gauge_y.inp
- finite_systems_3d/01-carbon_atom.01-psf_l0.inp
- finite_systems_3d/01-carbon_atom.02-psf_l1.inp
- finite_systems_3d/01-carbon_atom.03-static_field.inp
- finite_systems_3d/01-carbon_atom.04-smear.inp
- finite_systems_3d/03-magnetic.01-gs-unpolarized.inp
- finite_systems_3d/03-magnetic.02-td-unpolarized.inp
- finite_systems_3d/03-magnetic.03-gs-polarized.inp
- finite_systems_3d/03-magnetic.04-td-polarized.inp
- finite_systems_3d/03-magnetic.05-gs-spinors.inp
- finite_systems_3d/03-magnetic.06-td-spinors.inp
- finite_systems_3d/07-spin_orbit_coupling.01-hgh.inp
- finite_systems_3d/08-spin_orbit_coupling_full.03-unocc.inp
- finite_systems_3d/09-spinors.03-rmmdiis_extra_states.inp
- finite_systems_3d/13-full_potential_hydrogen.01-gs.inp
- finite_systems_3d/14-fullerene_unpacked.01-gs.inp
- finite_systems_3d/14-fullerene_unpacked.02-td-unpacked.inp
- finite_systems_3d/14-fullerene_unpacked.03-td-packed.inp
- finite_systems_3d/15-fullerene_stdlcao.01-gs.inp
- finite_systems_3d/20-eigensolver.05-rmmdiis.inp
- finite_systems_3d/20-eigensolver.06-rmmdiis-noscalapack.inp
- finite_systems_3d/20-eigensolver.07-chebyshev.inp
- finite_systems_3d/22-preconditioner.05-multigrid_rmmdiis.inp
- finite_systems_3d/24-o2-spin.01-gs.inp
- finite_systems_3d/28-carbon_big_box.01-ground_state.inp
- finite_systems_3d/31-acetylene_b3lyp.01-gs.inp
- finite_systems_3d/35-slater_x.02-gs_spinors.inp
- finite_systems_3d/36-kli_x.02-gs_spinors.inp
- finite_systems_3d/38-carbon_atom_cgal_box.01-gs.inp
- finite_systems_3d/39-adsic.01-unpolarized.inp
- finite_systems_3d/39-adsic.02-polarized.inp
- finite_systems_3d/40-evo.02-par_states.inp
- finite_systems_3d/41-gpu-bug.01-C.inp
- finite_systems_3d/42-full_potential_anc.01-gs.inp
- finite_systems_3d/42-full_potential_anc.02-sc-zora.inp
- finite_systems_3d/42-full_potential_anc.03-sf-zora.inp
- finite_systems_3d/42-full_potential_anc.04-fr-zora.inp
- finite_systems_3d/42-full_potential_anc.05-zora-error.inp
- finite_systems_3d/43-gga_spinors.01-H.inp
- functionals/02-xc_2d.01-hartree.inp
- functionals/02-xc_2d.02-hf.inp
- functionals/02-xc_2d.gga_b86.inp
- functionals/02-xc_2d.gga_b86_mgc.inp
- functionals/02-xc_2d.gga_b88.inp
- functionals/02-xc_2d.gga_pbe.inp
- functionals/02-xc_2d.lda_amgb.inp
- functionals/02-xc_2d.lda_prm.inp
- functionals/06-rdmft.01-ip.inp
- functionals/06-rdmft.02-gs_basis.inp
- functionals/06-rdmft.03-gs_grid.inp
- functionals/10-vdw_d3_dna.01-gs_novdw.inp
- functionals/12-vdw_solid_c6.02-gs_graphene.inp
- functionals/16-dressed-rdmft.01-ip.inp
- functionals/16-dressed-rdmft.02-hf.inp
- functionals/16-dressed-rdmft.03-rdmft.inp
- functionals/22-vdw_d3_stress.01-Be_hpc.inp
- lda_u/01-nio.01-U5-gs.inp
- lda_u/01-nio.02-unocc.inp
- lda_u/02-ACBN0.01-nio.inp
- lda_u/02-ACBN0.02-lif.inp
- lda_u/03-ACBN0_restricted.01-lif.inp
- lda_u/03-ACBN0_restricted.02-lif_unpacked.inp
- lda_u/04-ACBN0_isolated.01-H_unpacked.inp
- lda_u/04-ACBN0_isolated.02-H_packed.inp
- lda_u/07-noncollinear.01-U5-gs.inp
- lda_u/07-noncollinear.02-acbn0.inp
- lda_u/09-basis_from_states.01-lda.inp
- lda_u/09-basis_from_states.02-acbn0.inp
- lda_u/09-basis_from_states.03-intersite.inp
- lda_u/10-intersite.01-Na2.inp
- lda_u/10-intersite.02-silicon.inp
- lda_u/11-full_delta.01-gs.inp
- lda_u/12-intersite_spinors.01-Na2_gs.inp
- lda_u/12-intersite_spinors.02-Na2_td.inp
- linear_response/01-casida.03-unocc.inp
- linear_response/01-casida.04-unocc_restart.inp
- linear_response/05-polarizability.01-gs.inp
- linear_response/05-polarizability.02-sternheimer.inp
- linear_response/05-polarizability.03-finite-diff.inp
- linear_response/07-casida-photons.01-gs.inp
- linear_response/07-casida-photons.02-photons.inp
- linear_response/07-casida-photons.03-scalapack.inp
- linear_response/07-casida-photons.04-elpa.inp
- linear_response/07-casida-photons.05-elpa-parother.inp
- linear_response/07-casida-photons.06-spectrum.inp
- maxwell/13-extsource-bessel.01-carbon-gs.inp
- maxwell/13-extsource-bessel.02-carbon-td.inp
- maxwell/13-extsource-bessel.03-enveloped-shifted-bessel.inp
- maxwell/14-quadrupole-pot.01-hydrogen-gs.inp
- modelmb/01-cosh_2e_1d.01-gs.inp
- modelmb/02-qd_2e_2d.01-gs.inp
- modelmb/02-qd_2e_2d.02-td.inp
- optimal_control/01-asym_doublewell.02-unocc.inp
- optimal_control/02-sym_doublewell.02-unocc.inp
- optimal_control/03-localtarget.04-gs-mp.inp
- optimal_control/04-box.02-unocc.inp
- optimal_control/05-adw.02-unocc.inp
- optimal_control/06-zbr98.01-ground_state.inp
- periodic_systems/01-free_electrons.02-unocc.inp
- periodic_systems/02-cosine_potential.02-unocc.inp
- periodic_systems/03-sodium_chain.02-unocc.inp
- periodic_systems/03-sodium_chain.04-unocc_disp.inp
- periodic_systems/04-silicon.01-gs.inp
- periodic_systems/04-silicon.02-kdotp.inp
- periodic_systems/04-silicon.03-emresp.inp
- periodic_systems/04-silicon.04-emresp_mo.inp
- periodic_systems/04-silicon.05-emresp_magn.inp
- periodic_systems/05-lithium.01-gs.inp
- periodic_systems/05-lithium.02-td.inp
- periodic_systems/05-lithium.03-td-restart.inp
- periodic_systems/07-mgga.01-tb09_gs_symm.inp
- periodic_systems/07-mgga.02-tb09_gs_nosymm.inp
- periodic_systems/07-mgga.03-tb09_td.inp
- periodic_systems/07-mgga.04-br89_gs.inp
- periodic_systems/07-mgga.05-br89_primitive.inp
- periodic_systems/07-mgga.05-br89_primitive.inp
- periodic_systems/09-etsf_io.01-gs.inp
- periodic_systems/10-berkeleygw.01-gs.inp
- periodic_systems/10-berkeleygw.02-unocc.inp
- periodic_systems/11-silicon_force.01-gs.inp
- periodic_systems/11-silicon_force.02-nlcc.inp
- periodic_systems/11-silicon_force.03-nosym.inp
- periodic_systems/12-boron_nitride.01-gs.inp
- periodic_systems/12-boron_nitride.02-gs_gamma.inp
- periodic_systems/13-primitive.01-diamond.inp
- periodic_systems/13-primitive.02-graphene.inp
- periodic_systems/13-primitive.03-bcc_iron.inp
- periodic_systems/14-silicon_shifts.01-gs.inp
- periodic_systems/14-silicon_shifts.02-td.inp
- periodic_systems/14-silicon_shifts.03-td_parstates.inp
- periodic_systems/14-silicon_shifts.04-delayed_kick.inp
- periodic_systems/14-silicon_shifts.05-dielectric_function.inp
- periodic_systems/15-bandstructure.02-unocc.inp
- periodic_systems/16-sodium_chain_cylinder.02-unocc.inp
- periodic_systems/16-sodium_chain_cylinder.04-unocc_disp.inp
- periodic_systems/17-aluminium.01-gs.inp
- periodic_systems/17-aluminium.02-td.inp
- periodic_systems/17-aluminium.03-conductivity.inp
- periodic_systems/18-TiO2.01-gs.inp
- periodic_systems/18-TiO2.02-gs_kerker.inp
- periodic_systems/19-unfolding.01-gs.inp
- periodic_systems/19-unfolding.03-unocc.inp
- periodic_systems/19-unfolding.04-run.inp
- periodic_systems/20-masked_periodic_boundaries.01-graphene.inp
- periodic_systems/21-magnon.01-gs.inp
- periodic_systems/21-magnon.02-td.inp
- periodic_systems/21-magnon.03-susceptibility.inp
- periodic_systems/22-berry.01-cubic_Si_gs.inp
- periodic_systems/22-berry.02-cubic_Si.inp
- periodic_systems/23-hybrids.01-ace.inp
- periodic_systems/23-hybrids.02-ace_accel.inp
- periodic_systems/24-hartree_fock_1D.01-gs.inp
- periodic_systems/25-Fe_polarized.01-gs.inp
- periodic_systems/25-Fe_polarized.02-setup.inp
- periodic_systems/25-Fe_polarized.03-unocc.inp
- periodic_systems/25-Fe_polarized.04-unfold.inp
- periodic_systems/26-Na.01-gs.inp
- periodic_systems/26-Na.02-kdotp.inp
- periodic_systems/27-Ar.01-gs.inp
- periodic_systems/27-Ar.02-kdotp.inp
- periodic_systems/27-Ar.03-em_resp_mo.inp
- periodic_systems/28-mgga_kli.01-Si_scan.inp
- periodic_systems/29-soc_solids.01-gs.inp
- periodic_systems/30-stress.01-independent.inp
- periodic_systems/30-stress.02-gamma_point.inp
- periodic_systems/30-stress.03-par_kpoints.inp
- periodic_systems/30-stress.04-kpoint_sym.inp
- periodic_systems/30-stress.05-output_scf.inp
- periodic_systems/32-photodoping.01-gs.inp
- periodic_systems/33-go_shape.01-Si.inp
- periodic_systems/33-go_shape.02-Si_cell_only.inp
- periodic_systems/33-go_shape.03-Si_par_domains.inp
- periodic_systems/33-go_shape.04_monolayerBN.inp
- periodic_systems/34-zora.01-gs.inp
- pseudopotentials/02-cu2_hgh.01_gs.inp
- pseudopotentials/02-cu2_hgh.02_gs_current.inp
- pseudopotentials/04-carbon_dojo_psml.01-gs.inp
- pseudopotentials/05-carbon_dojo_pbesol.01-gs.inp
- pseudopotentials/06-carbon_dojo_pbe.01-gs.inp
- pseudopotentials/07-carbon_dojo_lda.01-gs.inp
- pseudopotentials/08-carbon_fhi.01-gs.inp
- pseudopotentials/09-carbon_cpi.01-gs.inp
- pseudopotentials/14-carbon_dojo_psp8.01-gs.inp
- pseudopotentials/15-calcium_psp8_sic.01-gs.inp
- pseudopotentials/16-platinum_psp8.01-gs.inp
- pseudopotentials/18-Bi_pseudodojo_fr.01-gs.inp
- real_time/11-tdmagnetic.02-unocc.inp
- real_time/11-tdmagnetic.03-td.inp
- symmetries/07-symmetrization_lda.02-spg16_sym.inp
- symmetries/07-symmetrization_lda.03-spg75_sym.inp
- symmetries/08-symmetrization_mgga.01-spg3_sym.inp
- symmetries/09-symmetrization_gga.01-spg143_nosym.inp
- symmetries/09-symmetrization_gga.02-spg143_sym.inp
- symmetries/10-Si_beta_Sn.inp
- tutorials/02-octopus_basics-basic_input_options.01-N_atom.inp
- tutorials/03-octopus_basics-total_energy_convergence.01-N_atom.inp
- tutorials/06-octopus_basics-periodic_systems.01-silicon.inp
- tutorials/06-octopus_basics-periodic_systems.02-silicon_converged.inp
- tutorials/06-octopus_basics-periodic_systems.03-bandstructure.inp