BoxShape
BoxShape
Section Mesh::Simulation Box
Type integer
This variable decides the shape of the simulation box.
The default is minimum for finite systems and parallelepiped for periodic systems.
Note that some incompatibilities apply:
- Spherical or minimum mesh is not allowed for periodic systems.
- Cylindrical mesh is not allowed for systems that are periodic in more than one dimension.
- box_image is only allowed in 2D.
*Options*:
- sphere:
The simulation box will be a sphere of radius Radius. (In 2D, this is a circle.)
- cylinder:
The simulation box will be a cylinder with radius Radius and height (in the x-direction)
of 2 Xlength.
- minimum:
The simulation box will be constructed by adding spheres created around each
atom (or user-defined potential), of radius Radius.
- parallelepiped:
The simulation box will be a parallelepiped whose dimensions are taken from
the variable Lsize.
- box_image:
The simulation box will be defined through an image, specified with BoxShapeImage.
White (RGB = 255,255,255) means that the point
is contained in the simulation box, while any other color means that the point is out.
The image will be scaled to fit Lsize, while its resolution will define the default Spacing.
The actual box may be slightly larger than Lsize to ensure one grid point = one pixel for
default Spacing.
- box_cgal:
The simulation box will be defined by a file read using the CGAL library.
The file name needs to be specified with BoxCgalFile.
Lsize needs to be large enough to contain the shape defined in the file.
- user_defined:
The shape of the simulation box will be read from the variable BoxShapeUsDef.
Source information
boxes/box_factory.F90 : 139
call parse_variable(namespace, 'BoxShape', default_boxshape, box_shape)
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- components/01-derivatives_1d.01.inp
- components/01-derivatives_1d.02-fortran.inp
- components/02-derivatives_2d.01.inp
- components/03-derivatives_3d.01.inp
- components/03-derivatives_3d.02-unpacked.inp
- components/04-hartree_3d_cg.01-cg_corrected.inp
- components/05-hartree_3d_fft.01-fft.inp
- components/05-hartree_3d_fft.02-fft_corrected.inp
- components/05-hartree_3d_fft.03-3d_1d_periodic.inp
- components/05-hartree_3d_fft.04-3d_3d_periodic.inp
- components/05-hartree_3d_fft.05-3d_2d_periodic.inp
- components/06-hartree_3d_isf.01-isf.inp
- 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.01-fft.inp
- components/10-hartree_pfft.02-fft_corrected.inp
- components/10-hartree_pfft.03-3d_1d_periodic.inp
- components/10-hartree_pfft.04-3d_3d_periodic.inp
- components/10-hartree_pfft.05-3d_2d_periodic.inp
- components/10-hartree_pfft.06-fft-parstates.inp
- components/11-hartree_cl.01-fft.inp
- components/12-hartree_direct_3d.01.inp
- components/13-hartree_3d_mg.01-multigrid.inp
- components/13-hartree_3d_mg.02-curvilinear.inp
- components/15-cholesky_parallel.01-real.inp
- components/15-cholesky_parallel.02-complex.inp
- components/16-hartree_3d_psolver.01-psolver.inp
- components/16-hartree_3d_psolver.02-psolver.inp
- components/19-hgh_soc.01-3d.inp
- components/20-dft_u.01-real_mesh.inp
- components/20-dft_u.02-real_submesh.inp
- components/20-dft_u.03-complex_mesh.inp
- components/20-dft_u.04-complex_submesh.inp
- components/20-dft_u.05-real_mesh_unpacked.inp
- components/20-dft_u.06-real_submesh_unpacked.inp
- components/20-dft_u.07-complex_mesh_unpacked.inp
- components/20-dft_u.08-complex_submesh_unpacked.inp
- components/21-hamiltonian_apply.01-Si.inp
- components/22-density_calc.01-Si.inp
- components/23-exponential_apply.01-jellium.inp
- components/25-subspace.01-jellium.inp
- components/29-linear_solver.01-real.inp
- components/31-grid_interpolation.01.inp
- components/35-helmholtz_decom.01-large_box_no_surf_corr.inp
- components/35-helmholtz_decom.02-small_box_no_surf_corr.inp
- components/35-helmholtz_decom.03-parallelepiped_small_box_with_surf_corr.inp
- components/35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp
- components/35-helmholtz_decom.05-sphere_small_box_with_surf_corr.inp
- components/36-maxwell_vector_potential.inp
- components/36-maxwell_vector_potential.inp
- components/37-current-density.inp
- finite_systems_1d/01-hydrogen.01-ground_state.inp
- finite_systems_1d/01-hydrogen.02-excited_state.inp
- finite_systems_1d/01-hydrogen.03-dummy.inp
- finite_systems_1d/01-hydrogen.04-absorbing_boundaries.inp
- finite_systems_1d/09-morse.01-gs.inp
- finite_systems_1d/09-morse.02-unocc.inp
- finite_systems_1d/09-morse.03-td.inp
- finite_systems_2d/01-quadratic_box.01-ground_state.inp
- finite_systems_2d/01-quadratic_box.02-hartree.inp
- finite_systems_2d/01-quadratic_box.03-hartree+xc.inp
- finite_systems_2d/01-quadratic_box.04-spin_polarized.inp
- finite_systems_2d/02-fock-darwin.01-ground_state.inp
- finite_systems_2d/02-fock-darwin.02-ground_state.inp
- finite_systems_2d/02-fock-darwin.03-ground_state.inp
- finite_systems_2d/02-fock-darwin.04-ground_state.inp
- finite_systems_2d/04-biot_savart.01-gs.inp
- finite_systems_2d/05-spin_precession.01-ground_state.inp
- finite_systems_2d/05-spin_precession.02-time_propagation.inp
- finite_systems_2d/06-gdlib.01-gs.inp
- finite_systems_2d/07-user_def_box.01-gs.inp
- finite_systems_2d/08-constrain.01-gs.inp
- finite_systems_2d/08-constrain.02-gs_dir.inp
- finite_systems_2d/08-constrain.03-polarized.inp
- finite_systems_3d/02-curvilinear_coordinates.01-gygi.inp
- finite_systems_3d/04-jellium.01-ground_state.inp
- finite_systems_3d/07-spin_orbit_coupling.01-hgh.inp
- finite_systems_3d/07-spin_orbit_coupling.02-rkb.inp
- finite_systems_3d/12-forces.01-N2_gs.inp
- finite_systems_3d/12-forces.02-N2_gs.inp
- finite_systems_3d/12-forces.03-N2_gs.inp
- finite_systems_3d/13-full_potential_hydrogen.02-gs-cg.inp
- finite_systems_3d/20-eigensolver.01-cg.inp
- finite_systems_3d/20-eigensolver.03-plan.inp
- finite_systems_3d/20-eigensolver.04-evolution.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/20-eigensolver.08-evolution-chebyshev.inp
- finite_systems_3d/29-pcm_chlorine_anion.01-ground_state-n60.inp
- finite_systems_3d/29-pcm_chlorine_anion.02-td_prop-n60.inp
- finite_systems_3d/29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp
- finite_systems_3d/29-pcm_chlorine_anion.04-ground_state-n240.inp
- finite_systems_3d/33-cg.01-orthogonalize_all.inp
- finite_systems_3d/33-cg.02-additional_terms.inp
- finite_systems_3d/33-cg.03-cg_direction.inp
- finite_systems_3d/38-carbon_atom_cgal_box.01-gs.inp
- functionals/01-xc_1d.01-wfs-lda.inp
- functionals/01-xc_1d.02-wfs-hf.inp
- functionals/01-xc_1d.lda_csc.inp
- functionals/01-xc_1d.oep_exx.inp
- functionals/01-xc_1d.oep_kli.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/04-oep.01-jellium-lsda.inp
- functionals/04-oep.02-jellium-exx_kli.inp
- functionals/04-oep.03-jellium-full_exx.inp
- functionals/05-ks_inversion.01-target_density.inp
- functionals/05-ks_inversion.02-two_particle.inp
- functionals/05-ks_inversion.03-inversion.inp
- functionals/05-ks_inversion.04-inv_godby.inp
- functionals/10-vdw_d3_dna.01-gs_novdw.inp
- functionals/10-vdw_d3_dna.02-gs_d3.inp
- functionals/12-vdw_solid_c6.02-gs_graphene.inp
- functionals/15-oep-CG.01-kli.inp
- functionals/15-oep-CG.02-oep-dens.inp
- functionals/16-dressed-rdmft.01-ip.inp
- functionals/16-dressed-rdmft.02-hf.inp
- functionals/16-dressed-rdmft.03-rdmft.inp
- functionals/17-oep-photons.01-kli-spinpolarized.inp
- functionals/17-oep-photons.02-kli.inp
- functionals/17-oep-photons.03-oep.inp
- functionals/20-qedft-breit-2d.01-etac-px.inp
- functionals/20-qedft-breit-2d.02-pxlda-weak.inp
- functionals/20-qedft-breit-2d.03-pxlda-strong.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/06-laser.01-gs.inp
- lda_u/06-laser.02-length_gauge.inp
- lda_u/06-laser.03-velocity_gauge.inp
- lda_u/07-noncollinear.01-U5-gs.inp
- lda_u/07-noncollinear.02-acbn0.inp
- lda_u/08-loewdin.01-Si.inp
- lda_u/08-loewdin.02-intersite.inp
- lda_u/08-loewdin.03-intersite_domains.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.02-silicon.inp
- linear_response/01-casida.01-gs.inp
- linear_response/01-casida.02-vib_modes.inp
- linear_response/01-casida.03-unocc.inp
- linear_response/01-casida.04-unocc_restart.inp
- linear_response/01-casida.05-casida.inp
- linear_response/01-casida.06-casida_scalapack.inp
- linear_response/01-casida.07-casida_elpa.inp
- linear_response/01-casida.08-casida_restart.inp
- linear_response/01-casida.09-spectrum.inp
- linear_response/04-vib_modes.01-ground_state.inp
- linear_response/04-vib_modes.02-vib_modes.inp
- linear_response/04-vib_modes.03-vib_modes_restart.inp
- linear_response/06-vib_modes_fd.01-ground_state.inp
- linear_response/06-vib_modes_fd.01-vib_modes_fd.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/03-linear-medium.01-cosinoidal_pulse_td.inp
- maxwell/03-linear-medium.02-cosinoidal_pulse_td_pml.inp
- maxwell/03-linear-medium.03-cosinoidal_pulse_td_pml_unpacked.inp
- maxwell/04-linear-medium-from-file.01-cube_medium_from_file.inp
- maxwell/08-restart-maxwell.03-linear-medium_fromscratch.inp
- maxwell/08-restart-maxwell.03-linear-medium_restarted.inp
- maxwell/09-drude-medium-from-file.01-gold-np.inp
- maxwell/09-drude-medium-from-file.02-gold-np-part-one.inp
- maxwell/09-drude-medium-from-file.03-gold-np-part-two.inp
- maxwell/09-drude-medium-from-file.04-gold-np-external-source.inp
- maxwell/09-drude-medium-from-file.05-gold-np-envelope-from-expression.inp
- maxwell/11-leapfrog.01-fullrun.inp
- maxwell/11-leapfrog.02-pml_fullrun.inp
- maxwell/11-leapfrog.03-pml_medium_fullrun.inp
- maxwell/11-leapfrog.04-pml_medium_restart_part1.inp
- maxwell/11-leapfrog.05-pml_medium_restart_part2.inp
- maxwell/12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp
- maxwell/12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
- maxwell/12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
- maxwell/12-tddft-currents-to-maxwell.05-benzene-extsource-td-veloc-gauge.inp
- maxwell/12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.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
- maxwell/15-expgauss.01-exp_gauss1_pml_medium.inp
- maxwell/15-expgauss.02-exp_gauss2_pml_medium.inp
- modelmb/01-cosh_2e_1d.01-gs.inp
- modelmb/01-cosh_2e_1d.02-td.inp
- modelmb/02-qd_2e_2d.01-gs.inp
- modelmb/02-qd_2e_2d.02-td.inp
- optimal_control/01-asym_doublewell.01-ground_state.inp
- optimal_control/01-asym_doublewell.02-unocc.inp
- optimal_control/01-asym_doublewell.03-oct_run.inp
- optimal_control/01-asym_doublewell.04-oct_run.inp
- optimal_control/01-asym_doublewell.05-oct_run.inp
- optimal_control/02-sym_doublewell.01-ground_state.inp
- optimal_control/02-sym_doublewell.02-unocc.inp
- optimal_control/02-sym_doublewell.03-oct.inp
- optimal_control/03-localtarget.01-gs.inp
- optimal_control/03-localtarget.02-oct.inp
- optimal_control/03-localtarget.03-tdoct.inp
- optimal_control/03-localtarget.04-gs-mp.inp
- optimal_control/03-localtarget.05-oct-mp.inp
- optimal_control/04-box.01-ground_state.inp
- optimal_control/04-box.02-unocc.inp
- optimal_control/04-box.03-oct_long.inp
- optimal_control/04-box.04-oct_long.inp
- optimal_control/04-box.05-oct_long.inp
- optimal_control/04-box.06-oct_long.inp
- optimal_control/04-box.07-oct_long.inp
- optimal_control/04-box.08-oct_long.inp
- optimal_control/05-adw.01-ground_state.inp
- optimal_control/05-adw.02-unocc.inp
- optimal_control/05-adw.03-filter_fixed.inp
- optimal_control/05-adw.04-filter_indirect.inp
- optimal_control/06-zbr98.01-ground_state.inp
- optimal_control/06-zbr98.02-oct.inp
- optimal_control/07-qoct+tddft.01-ground_state.inp
- optimal_control/07-qoct+tddft.02-oct.inp
- optimal_control/08-velocities.01-ground_state.inp
- optimal_control/08-velocities.02-oct.inp
- optimal_control/09-density+current.01-ground_state.inp
- optimal_control/09-density+current.02-oct.inp
- optimal_control/09-density+current.03-tdoct.inp
- optimal_control/10-current.01-ground_state.inp
- optimal_control/10-current.02-oct.inp
- optimal_control/11-classical.01-ground_state.inp
- optimal_control/11-classical.02-oct.inp
- optimal_control/11-classical.03-oct_taylor.inp
- optimal_control/12-spintarget.01-ground_state.inp
- optimal_control/12-spintarget.02-oct.inp
- optimal_control/13-box-nlopt.03-bobyqa.inp
- optimal_control/13-box-nlopt.04-lbfgs.inp
- periodic_systems/01-free_electrons.01-ground_state.inp
- periodic_systems/01-free_electrons.02-unocc.inp
- periodic_systems/02-cosine_potential.01-ground_state.inp
- periodic_systems/02-cosine_potential.02-unocc.inp
- periodic_systems/03-sodium_chain.01-ground_state.inp
- periodic_systems/03-sodium_chain.02-unocc.inp
- periodic_systems/03-sodium_chain.03-ground_state_disp.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/05-lithium.04-dielectric_function.inp
- periodic_systems/05-lithium.05-tdtdm.inp
- periodic_systems/06-h2o_pol_lr.01_gs.inp
- periodic_systems/06-h2o_pol_lr.02_kdotp.inp
- periodic_systems/06-h2o_pol_lr.03_emresp.inp
- periodic_systems/06-h2o_pol_lr.04_emresp_mo.inp
- periodic_systems/06-h2o_pol_lr.05_emresp_susc.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/08-benzene_supercell.01-gs.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.02-graphene.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.01-gs.inp
- periodic_systems/15-bandstructure.02-unocc.inp
- periodic_systems/15-bandstructure.03-wannier90_setup.inp
- periodic_systems/15-bandstructure.04-wannier90_output.inp
- periodic_systems/15-bandstructure.05-wannier90_states.inp
- periodic_systems/16-sodium_chain_cylinder.01-ground_state.inp
- periodic_systems/16-sodium_chain_cylinder.02-unocc.inp
- periodic_systems/16-sodium_chain_cylinder.03-ground_state_disp.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.02-setup.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/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/23-hybrids.03-Si_pbe0.inp
- periodic_systems/23-hybrids.04-parstates.inp
- periodic_systems/24-hartree_fock_1D.01-gs.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/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/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
- photo_electron/01-h1d_lin.01-mask.inp
- photo_electron/01-h1d_lin.02-ba.inp
- photo_electron/02-restart.01-ba.inp
- photo_electron/02-restart.02-restart_ba.inp
- photo_electron/03-h1d_ati.01.inp
- photo_electron/04-nfft.01-ba.inp
- photo_electron/04-nfft.02-ati.inp
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