___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 22.1.1b1 |___|_| User: askhl@noether Date: Wed Sep 28 20:28:59 2022 Arch: x86_64 Pid: 1627573 CWD: /home/askhl/ptable Python: 3.9.2 gpaw: /home/askhl/src/gpaw/gpaw (e4d1da72fb) _gpaw: /home/askhl/src/gpaw/_gpaw.cpython-39-x86_64-linux-gnu.so (edb7e5503d) ase: /home/askhl/src/ase/ase (version 3.23.0b1-94f8dc6323) numpy: /home/askhl/.local/lib/python3.9/site-packages/numpy (version 1.23.1) scipy: /home/askhl/.local/lib/python3.9/site-packages/scipy (version 1.8.1) libxc: 4.3.4 units: Angstrom and eV cores: 6 OpenMP: False OMP_NUM_THREADS: 1 Input parameters: basis: sz(dzp) h: 0.2 mixer: {beta: 0.01, nmaxold: 8, weight: 200.0} mode: lcao nbands: 442 occupations: {name: fermi-dirac, width: 0.1} setups: {Ag: 11, Ir: 9, Mg: 2, Mn: 7, Mo: 6, Na: 1, Nb: 5, Ni: 10, Os: 8, Pd: 10, Pt: 10, Rh: 9, Ru: 8, Ta: 5, Te: 16, V: 5, W: 6} System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... species: H: name: Hydrogen id: 4766778ce56282eaa64abeb28b7c1de3 Z: 1.0 valence: 1 core: 0 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/H.LDA compensation charges: {type: gauss, rc: 0.15, lmax: 2} cutoffs: {filter: 0.85, core: 0.53} valence states: # energy rcut - 1s(1.00) -6.353 0.476 - s 20.858 0.476 - p 0.000 0.476 # LCAO basis set for H: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/H.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=6.4219 Bohr: 1s-sz confined orbital # Number of RI-basis functions 0 He: name: Helium id: 0f227bcaebaab815d58f2643e282145b Z: 2.0 valence: 2 core: 0 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/He.LDA.gz compensation charges: {type: gauss, rc: 0.25, lmax: 2} cutoffs: {filter: 1.46, core: 0.53} valence states: # energy rcut - 1s(2.00) -15.516 0.794 - s 11.695 0.794 - p 0.000 0.794 # LCAO basis set for He: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/He.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=4.3125 Bohr: 1s-sz confined orbital # Number of RI-basis functions 0 Li: name: Lithium id: b73562207f97a71b6967473b66fe8b65 Z: 3.0 valence: 1 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Li.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 1.91, core: 2.55} valence states: # energy rcut - 2s(1.00) -2.874 1.058 - 2p(0.00) -1.126 1.058 - s 24.338 1.058 # LCAO basis set for Li: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Li.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=10.8906 Bohr: 2s-sz confined orbital # Number of RI-basis functions 0 Be: name: Beryllium id: d77e40d38d1f53bdfb08303a2a5dc666 Z: 4.0 valence: 2 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Be.LDA.gz compensation charges: {type: gauss, rc: 0.25, lmax: 2} cutoffs: {filter: 1.42, core: 1.84} valence states: # energy rcut - 2s(2.00) -5.600 0.794 - 2p(0.00) -2.099 0.794 - s 21.612 0.794 # LCAO basis set for Be: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Be.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=8.2188 Bohr: 2s-sz confined orbital # Number of RI-basis functions 0 B: name: Boron id: 02e2e0e88ef95f403158802f6b0f4231 Z: 5.0 valence: 3 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/B.LDA.gz compensation charges: {type: gauss, rc: 0.20, lmax: 2} cutoffs: {filter: 1.14, core: 1.42} valence states: # energy rcut - 2s(2.00) -9.383 0.635 - 2p(1.00) -3.714 0.635 - s 17.828 0.635 - p 23.498 0.635 - d 0.000 0.635 # LCAO basis set for B: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/B.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=6.6719 Bohr: 2s-sz confined orbital # l=1, rc=8.2188 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/C.LDA.gz compensation charges: {type: gauss, rc: 0.20, lmax: 2} cutoffs: {filter: 1.14, core: 1.14} valence states: # energy rcut - 2s(2.00) -13.639 0.635 - 2p(2.00) -5.414 0.635 - s 13.573 0.635 - p 21.797 0.635 - d 0.000 0.635 # LCAO basis set for C: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/C.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.5469 Bohr: 2s-sz confined orbital # l=1, rc=6.6719 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 N: name: Nitrogen id: c467cdfa1b75f62c8f7a0469921b1cfb Z: 7.0 valence: 5 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/N.LDA.gz compensation charges: {type: gauss, rc: 0.18, lmax: 2} cutoffs: {filter: 1.11, core: 0.96} valence states: # energy rcut - 2s(2.00) -18.420 0.603 - 2p(3.00) -7.237 0.529 - s 8.791 0.603 - p 19.974 0.529 - d 0.000 0.577 # LCAO basis set for N: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/N.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=4.8594 Bohr: 2s-sz confined orbital # l=1, rc=6.0625 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 O: name: Oxygen id: 9b9d51c344dea68c822856295a461509 Z: 8.0 valence: 6 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/O.LDA.gz compensation charges: {type: gauss, rc: 0.21, lmax: 2} cutoffs: {filter: 1.17, core: 0.83} valence states: # energy rcut - 2s(2.00) -23.752 0.688 - 2p(4.00) -9.195 0.598 - s 3.459 0.688 - p 18.016 0.598 - d 0.000 0.619 # LCAO basis set for O: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/O.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=4.3438 Bohr: 2s-sz confined orbital # l=1, rc=5.3906 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 F: name: Fluorine id: d09a878bc7f92182f687813b9c0fd01f Z: 9.0 valence: 7 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/F.LDA.gz compensation charges: {type: gauss, rc: 0.20, lmax: 2} cutoffs: {filter: 1.14, core: 0.74} valence states: # energy rcut - 2s(2.00) -29.647 0.635 - 2p(5.00) -11.293 0.635 - s -2.435 0.635 - p 15.918 0.635 - d 0.000 0.635 # LCAO basis set for F: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/F.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=3.8594 Bohr: 2s-sz confined orbital # l=1, rc=4.8750 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 Ne: name: Neon id: 97a9b2be333ead17ff2c5547f3e6d192 Z: 10.0 valence: 8 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ne.LDA.gz compensation charges: {type: gauss, rc: 0.30, lmax: 2} cutoffs: {filter: 1.71, core: 0.66} valence states: # energy rcut - 2s(2.00) -36.112 0.953 - 2p(6.00) -13.531 0.953 - s -8.900 0.953 - p 13.680 0.953 - d 0.000 0.953 # LCAO basis set for Ne: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ne.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=3.6250 Bohr: 2s-sz confined orbital # l=1, rc=4.4062 Bohr: 2p-sz confined orbital # Number of RI-basis functions 0 Na: name: Sodium id: fa5c50181d04022fed15b2593599c257 Z: 11.0 valence: 1 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Na.1.LDA.gz compensation charges: {type: gauss, rc: 0.43, lmax: 2} cutoffs: {filter: 2.36, core: 3.60} valence states: # energy rcut - 3s(1.00) -2.819 1.349 - 3p(0.00) -0.774 1.349 - s 24.392 1.349 # LCAO basis set for Na: # Name: sz(1.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Na.1.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=11.7656 Bohr: 3s-sz confined orbital # Number of RI-basis functions 0 Mg: name: Magnesium id: 42e82fbfa123f77144ad77f0169e2e75 Z: 12.0 valence: 2 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Mg.2.LDA.gz compensation charges: {type: gauss, rc: 0.32, lmax: 2} cutoffs: {filter: 1.86, core: 2.86} valence states: # energy rcut - 3s(2.00) -4.782 1.005 - 3p(0.00) -1.374 1.058 - s 22.430 1.005 # LCAO basis set for Mg: # Name: sz(2.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Mg.2.dzp.basis.gz # Number of radial functions: 1 # Number of spherical harmonics: 1 # l=0, rc=9.0625 Bohr: 3s-sz confined orbital # Number of RI-basis functions 0 Al: name: Aluminium id: 2e6447feaea722efcff26bf034b25f30 Z: 13.0 valence: 3 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Al.LDA.gz compensation charges: {type: gauss, rc: 0.34, lmax: 2} cutoffs: {filter: 1.91, core: 2.36} valence states: # energy rcut - 3s(2.00) -7.830 1.085 - 3p(1.00) -2.783 1.085 - s 19.382 1.085 - p 24.428 1.085 - d 0.000 1.085 # LCAO basis set for Al: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Al.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=7.8750 Bohr: 3s-sz confined orbital # l=1, rc=10.4219 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 Si: name: Silicon id: b152d83ba7c91a8f3191da15c74e1ae7 Z: 14.0 valence: 4 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Si.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 1.86, core: 2.06} valence states: # energy rcut - 3s(2.00) -10.878 1.058 - 3p(2.00) -4.162 1.058 - s 16.334 1.058 - p 23.049 1.058 - d 0.000 1.058 # LCAO basis set for Si: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Si.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=6.8594 Bohr: 3s-sz confined orbital # l=1, rc=9.0625 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 P: name: Phosphorus id: a5561c299094968922a179ab894d2e2d Z: 15.0 valence: 5 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/P.LDA.gz compensation charges: {type: gauss, rc: 0.30, lmax: 2} cutoffs: {filter: 1.69, core: 1.81} valence states: # energy rcut - 3s(2.00) -14.015 0.953 - 3p(3.00) -5.596 0.953 - s 13.197 0.953 - p 21.615 0.953 - d 0.000 0.953 # LCAO basis set for P: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/P.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=6.0938 Bohr: 3s-sz confined orbital # l=1, rc=7.7031 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 S: name: Sulfur id: a5eb49d7597a2879c13719b04c71318f Z: 16.0 valence: 6 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/S.LDA.gz compensation charges: {type: gauss, rc: 0.24, lmax: 2} cutoffs: {filter: 1.77, core: 1.66} valence states: # energy rcut - 3s(2.00) -17.278 0.974 - 3p(4.00) -7.106 0.979 - s 9.933 0.974 - p 20.105 0.979 - d 0.000 0.900 # LCAO basis set for S: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/S.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.5156 Bohr: 3s-sz confined orbital # l=1, rc=6.9375 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 Cl: name: Chlorine id: 1822ccb238a34cf129a11672ca06626f Z: 17.0 valence: 7 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cl.LDA.gz compensation charges: {type: gauss, rc: 0.25, lmax: 2} cutoffs: {filter: 1.40, core: 1.49} valence states: # energy rcut - 3s(2.00) -20.688 0.794 - 3p(5.00) -8.701 0.794 - s 6.523 0.794 - p 18.511 0.794 - d 0.000 0.794 # LCAO basis set for Cl: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Cl.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.1719 Bohr: 3s-sz confined orbital # l=1, rc=6.2656 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 Ar: name: Argon id: fecfc3f83f78a0e69f0380a383fcfd56 Z: 18.0 valence: 8 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ar.LDA.gz compensation charges: {type: gauss, rc: 0.27, lmax: 2} cutoffs: {filter: 1.49, core: 1.38} valence states: # energy rcut - 3s(2.00) -24.257 0.847 - 3p(6.00) -10.384 0.847 - s 2.954 0.847 - p 16.828 0.847 - d 0.000 0.847 # LCAO basis set for Ar: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ar.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=4.7969 Bohr: 3s-sz confined orbital # l=1, rc=5.8125 Bohr: 3p-sz confined orbital # Number of RI-basis functions 0 K: name: Potassium id: e2d2ed14b6b0889dbf9ec43087d20b8e Z: 19.0 valence: 9 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/K.LDA.gz compensation charges: {type: gauss, rc: 0.35, lmax: 2} cutoffs: {filter: 1.91, core: 1.27} valence states: # energy rcut - 3s(2.00) -35.177 1.122 - 4s(1.00) -2.428 1.122 - 3p(6.00) -18.839 1.106 - p 8.373 1.106 - d 0.000 0.937 # LCAO basis set for K: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/K.dzp.basis.gz # Number of radial functions: 4 # Number of spherical harmonics: 8 # l=0, rc=4.2656 Bohr: 3s-sz confined orbital # l=0, rc=13.1094 Bohr: 4s-sz confined orbital # l=1, rc=5.0312 Bohr: 3p-sz confined orbital # l=1, rc=16.0000 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Ca: name: Calcium id: 1e9b3708eeddc97ff265e414fde41b00 Z: 20.0 valence: 10 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ca.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.10, core: 1.17} valence states: # energy rcut - 3s(2.00) -46.826 1.175 - 4s(2.00) -3.864 1.175 - 3p(6.00) -27.986 1.154 - p -0.774 1.154 - d 0.000 0.937 # LCAO basis set for Ca: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ca.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=3.8906 Bohr: 3s-sz confined orbital # l=0, rc=10.7812 Bohr: 4s-sz confined orbital # l=1, rc=4.4531 Bohr: 3p-sz confined orbital # l=1, rc=13.9219 Bohr: 4p-sz confined orbital # l=2, rc=8.8594 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Sc: name: Scandium id: eeeeb4976a4261f4ed37855564fb00b0 Z: 21.0 valence: 11 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Sc.LDA.gz compensation charges: {type: gauss, rc: 0.39, lmax: 2} cutoffs: {filter: 2.14, core: 1.08} valence states: # energy rcut - 3s(2.00) -54.706 1.228 - 4s(2.00) -4.292 1.228 - 3p(6.00) -33.568 1.281 - 4p(0.00) -1.520 1.281 - 3d(1.00) -3.425 1.196 - d 23.786 1.196 # LCAO basis set for Sc: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Sc.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=3.6250 Bohr: 3s-sz confined orbital # l=0, rc=10.2500 Bohr: 4s-sz confined orbital # l=1, rc=4.1406 Bohr: 3p-sz confined orbital # l=1, rc=13.3438 Bohr: 4p-sz confined orbital # l=2, rc=7.4062 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Ti: name: Titanium id: 35f6036e6e69bd884b942dfae823abf1 Z: 22.0 valence: 12 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ti.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.23, core: 1.02} valence states: # energy rcut - 3s(2.00) -62.257 1.270 - 4s(2.00) -4.593 1.270 - 3p(6.00) -38.791 1.058 - 4p(0.00) -1.536 1.058 - 3d(2.00) -4.463 1.058 - d 22.748 1.058 # LCAO basis set for Ti: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ti.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=3.4375 Bohr: 3s-sz confined orbital # l=0, rc=9.9062 Bohr: 4s-sz confined orbital # l=1, rc=3.8906 Bohr: 3p-sz confined orbital # l=1, rc=13.1094 Bohr: 4p-sz confined orbital # l=2, rc=6.6250 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 V: name: Vanadium id: c1469e9e7f0c29c1570587d95df3ae6d Z: 23.0 valence: 5 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/V.5.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.33, core: 3.13} valence states: # energy rcut - 4s(2.00) -4.846 1.323 - 4p(0.00) -1.526 1.270 - 3d(3.00) -5.381 1.058 - s 22.366 1.323 - p 25.685 1.270 - d 21.830 1.058 # LCAO basis set for V: # Name: sz(5.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/V.5.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.5469 Bohr: 4s-sz confined orbital # l=2, rc=6.1250 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Cr: name: Chromium id: 444e8044bc0f91048286c984738d87f5 Z: 24.0 valence: 6 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cr.LDA.gz compensation charges: {type: gauss, rc: 0.35, lmax: 2} cutoffs: {filter: 2.14, core: 3.04} valence states: # energy rcut - 4s(1.00) -4.191 1.164 - 4p(0.00) -1.079 1.217 - 3d(5.00) -3.128 1.111 - s 23.021 1.164 - p 26.132 1.217 - d 24.083 1.111 # LCAO basis set for Cr: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Cr.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.8906 Bohr: 4s-sz confined orbital # l=2, rc=6.6406 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Mn: name: Manganese id: 6037f671871f04eda5179ec612637eda Z: 25.0 valence: 7 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Mn.7.LDA.gz compensation charges: {type: gauss, rc: 0.35, lmax: 2} cutoffs: {filter: 2.06, core: 2.81} valence states: # energy rcut - 4s(2.00) -5.282 1.164 - 4p(0.00) -1.471 1.111 - 3d(5.00) -7.009 1.111 - s 21.930 1.164 - p 25.741 1.111 - d 20.203 1.111 # LCAO basis set for Mn: # Name: sz(7.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Mn.7.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.9688 Bohr: 4s-sz confined orbital # l=2, rc=5.3594 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Fe: name: Iron id: f2f69ec1ec8113f5f2b13e9fc929b23f Z: 26.0 valence: 8 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Fe.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 2.06, core: 2.67} valence states: # energy rcut - 4s(2.00) -5.481 1.164 - 4p(0.00) -1.431 1.058 - 3d(6.00) -7.753 1.058 - s 21.730 1.164 - p 25.780 1.058 - d 19.459 1.058 # LCAO basis set for Fe: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Fe.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.9688 Bohr: 4s-sz confined orbital # l=2, rc=5.1719 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Co: name: Cobalt id: ee361575aad08b23cd23ce33e745a850 Z: 27.0 valence: 9 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Co.LDA.gz compensation charges: {type: gauss, rc: 0.32, lmax: 2} cutoffs: {filter: 1.87, core: 2.55} valence states: # energy rcut - 4s(2.00) -5.672 1.005 - 4p(0.00) -1.387 1.058 - 3d(7.00) -8.461 1.005 - s 21.539 1.005 - p 25.825 1.058 - d 18.750 1.005 # LCAO basis set for Co: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Co.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.5156 Bohr: 4s-sz confined orbital # l=2, rc=4.9375 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Ni: name: Nickel id: 6dab36a46a24a91e25ff4f0c3a2da03f Z: 28.0 valence: 10 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ni.10.LDA.gz compensation charges: {type: gauss, rc: 0.30, lmax: 2} cutoffs: {filter: 1.77, core: 2.43} valence states: # energy rcut - 4s(2.00) -5.858 0.953 - 4p(0.00) -1.338 1.005 - 3d(8.00) -9.141 0.953 - s 21.353 0.953 - p 25.873 1.005 - d 18.071 0.953 # LCAO basis set for Ni: # Name: sz(10.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ni.10.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.5156 Bohr: 4s-sz confined orbital # l=2, rc=4.6094 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Cu: name: Copper id: 0f0e166f2a1531348bd10bcfa07bef11 Z: 29.0 valence: 11 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cu.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 2.06, core: 2.43} valence states: # energy rcut - 4s(1.00) -4.857 1.164 - 4p(0.00) -0.783 1.164 - 3d(10.00) -5.324 1.058 - s 22.354 1.164 - p 26.429 1.164 - d 21.887 1.058 # LCAO basis set for Cu: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Cu.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.9688 Bohr: 4s-sz confined orbital # l=2, rc=5.1719 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Zn: name: Zinc id: 5ebf863f442df07f995a1d0f0e5f6815 Z: 30.0 valence: 12 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Zn.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.14, core: 2.28} valence states: # energy rcut - 4s(2.00) -6.218 1.286 - 4p(0.00) -1.230 1.270 - 3d(10.00) -10.426 1.180 - s 20.994 1.286 - p 25.981 1.270 - d 16.786 1.180 # LCAO basis set for Zn: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Zn.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=8.1562 Bohr: 4s-sz confined orbital # l=1, rc=12.4062 Bohr: 4p-sz confined orbital # l=2, rc=4.3594 Bohr: 3d-sz confined orbital # Number of RI-basis functions 0 Ga: name: Gallium id: e1f5b04e536df2d35180d97a9e5d9aca Z: 31.0 valence: 3 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ga.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.06, core: 4.17} valence states: # energy rcut - 4s(2.00) -9.167 1.164 - 4p(1.00) -2.734 1.164 - s 18.045 1.164 - p 24.478 1.164 - d 0.000 1.164 # LCAO basis set for Ga: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ga.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=7.2656 Bohr: 4s-sz confined orbital # l=1, rc=10.3438 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Ge: name: Germanium id: e25e625ceb21f2aefaaecf90339ac55c Z: 32.0 valence: 4 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ge.LDA.gz compensation charges: {type: gauss, rc: 0.32, lmax: 2} cutoffs: {filter: 1.77, core: 3.42} valence states: # energy rcut - 4s(2.00) -11.940 1.005 - 4p(2.00) -4.047 1.005 - s 15.272 1.005 - p 23.164 1.005 - d 0.000 1.005 # LCAO basis set for Ge: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ge.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=6.6406 Bohr: 4s-sz confined orbital # l=1, rc=8.9688 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 As: name: Arsenic id: 354e1067b5e66bdeaed68c554076e911 Z: 33.0 valence: 5 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/As.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 1.87, core: 2.96} valence states: # energy rcut - 4s(2.00) -14.691 1.058 - 4p(3.00) -5.342 1.058 - s 12.520 1.058 - p 21.869 1.058 - d 0.000 1.058 # LCAO basis set for As: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/As.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=6.1250 Bohr: 4s-sz confined orbital # l=1, rc=7.9531 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Se: name: Selenium id: 32bc71fdf0f79e2eec071fc2341e94af Z: 34.0 valence: 6 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Se.LDA.gz compensation charges: {type: gauss, rc: 0.27, lmax: 2} cutoffs: {filter: 1.77, core: 2.67} valence states: # energy rcut - 4s(2.00) -17.472 0.847 - 4p(4.00) -6.656 1.005 - s 9.739 0.847 - p 20.555 1.005 - d 0.000 0.847 # LCAO basis set for Se: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Se.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.7344 Bohr: 4s-sz confined orbital # l=1, rc=7.2656 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Br: name: Bromine id: 10a25bbcb3273ec7d8d7f6fc01d2618d Z: 35.0 valence: 7 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Br.LDA.gz compensation charges: {type: gauss, rc: 0.35, lmax: 2} cutoffs: {filter: 1.98, core: 2.38} valence states: # energy rcut - 4s(2.00) -20.306 1.111 - 4p(5.00) -8.003 1.111 - s 6.906 1.111 - p 19.208 1.111 - d 0.000 1.111 # LCAO basis set for Br: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Br.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.3594 Bohr: 4s-sz confined orbital # l=1, rc=6.8125 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Kr: name: Krypton id: ff307e5ee0018e0a586f1c88aacc1f04 Z: 36.0 valence: 8 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Kr.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.06, core: 2.18} valence states: # energy rcut - 4s(2.00) -23.206 1.164 - 4p(6.00) -9.391 1.164 - s 4.006 1.164 - p 17.820 1.164 - d 0.000 1.164 # LCAO basis set for Kr: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Kr.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.0312 Bohr: 4s-sz confined orbital # l=1, rc=6.3438 Bohr: 4p-sz confined orbital # Number of RI-basis functions 0 Rb: name: Rubidium id: 3ab21901b0349a5f8edce4e4b2a93f5b Z: 37.0 valence: 9 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Rb.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.43, core: 1.99} valence states: # energy rcut - 4s(2.00) -31.956 1.376 - 5s(1.00) -2.362 1.376 - 4p(6.00) -16.035 1.270 - p 11.177 1.270 - d 0.000 1.217 # LCAO basis set for Rb: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Rb.dzp.basis.gz # Number of radial functions: 4 # Number of spherical harmonics: 8 # l=0, rc=4.6094 Bohr: 4s-sz confined orbital # l=0, rc=13.4375 Bohr: 5s-sz confined orbital # l=1, rc=5.6094 Bohr: 4p-sz confined orbital # l=1, rc=16.0000 Bohr: 5p-sz confined orbital # Number of RI-basis functions 0 Sr: name: Strontium id: 5c82a2ed51a870b30d7e02d84231aab6 Z: 38.0 valence: 10 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Sr.LDA.gz compensation charges: {type: gauss, rc: 0.40, lmax: 2} cutoffs: {filter: 2.39, core: 1.85} valence states: # energy rcut - 4s(2.00) -40.901 1.291 - 5s(2.00) -3.641 1.291 - 4p(6.00) -22.864 1.291 - p 4.348 1.291 - d 0.000 1.254 # LCAO basis set for Sr: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Sr.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=4.2969 Bohr: 4s-sz confined orbital # l=0, rc=11.4688 Bohr: 5s-sz confined orbital # l=1, rc=5.0781 Bohr: 4p-sz confined orbital # l=1, rc=14.8281 Bohr: 5p-sz confined orbital # l=2, rc=11.1875 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Y: name: Yttrium id: e19a475b10ce94e57b610f4f6dcf97f6 Z: 39.0 valence: 11 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Y.LDA.gz compensation charges: {type: gauss, rc: 0.40, lmax: 2} cutoffs: {filter: 2.39, core: 1.70} valence states: # energy rcut - 4s(2.00) -47.976 1.328 - 5s(2.00) -4.228 1.328 - 4p(6.00) -27.951 1.318 - 5p(0.00) -1.496 1.318 - 4d(1.00) -2.645 1.286 - d 24.567 1.286 # LCAO basis set for Y: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Y.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=4.0469 Bohr: 4s-sz confined orbital # l=0, rc=10.5938 Bohr: 5s-sz confined orbital # l=1, rc=4.7344 Bohr: 4p-sz confined orbital # l=1, rc=13.8750 Bohr: 5p-sz confined orbital # l=2, rc=8.9531 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Zr: name: Zirconium id: 28ceb05a322f7e4f4df33a00cceafb37 Z: 40.0 valence: 12 core: 28 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Zr.LDA.gz compensation charges: {type: gauss, rc: 0.40, lmax: 2} cutoffs: {filter: 2.39, core: 1.59} valence states: # energy rcut - 4s(2.00) -54.491 1.323 - 5s(2.00) -4.587 1.323 - 4p(6.00) -32.510 1.334 - 5p(0.00) -1.548 1.334 - 4d(2.00) -3.736 1.244 - d 23.475 1.244 # LCAO basis set for Zr: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Zr.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=3.8594 Bohr: 4s-sz confined orbital # l=0, rc=10.2031 Bohr: 5s-sz confined orbital # l=1, rc=4.4531 Bohr: 4p-sz confined orbital # l=1, rc=13.3594 Bohr: 5p-sz confined orbital # l=2, rc=7.9062 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Nb: name: Niobium id: 726601212d94eae355507478574d6769 Z: 41.0 valence: 5 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Nb.5.LDA.gz compensation charges: {type: gauss, rc: 0.44, lmax: 2} cutoffs: {filter: 2.73, core: 3.66} valence states: # energy rcut - 5s(1.00) -4.193 1.535 - 5p(0.00) -1.221 1.535 - 4d(4.00) -3.208 1.376 - s 23.019 1.535 - p 25.990 1.535 - d 24.003 1.376 # LCAO basis set for Nb: # Name: sz(5.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Nb.5.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=10.3125 Bohr: 5s-sz confined orbital # l=2, rc=7.8750 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Mo: name: Molybdenum id: 4748e35d57ecde6b74fb9d143c53017c Z: 42.0 valence: 6 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Mo.6.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.62, core: 3.48} valence states: # energy rcut - 5s(1.00) -4.319 1.482 - 5p(0.00) -1.161 1.482 - 4d(5.00) -3.933 1.323 - s 22.892 1.482 - p 26.050 1.482 - d 23.278 1.323 # LCAO basis set for Mo: # Name: sz(6.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Mo.6.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=10.3125 Bohr: 5s-sz confined orbital # l=2, rc=7.2969 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Ru: name: Ruthenium id: 5310dede4c0e4e181c4379b4b0dfbd5d Z: 44.0 valence: 8 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ru.8.LDA.gz compensation charges: {type: gauss, rc: 0.44, lmax: 2} cutoffs: {filter: 2.43, core: 3.17} valence states: # energy rcut - 5s(1.00) -4.507 1.376 - 5p(0.00) -1.033 1.376 - 4d(7.00) -5.402 1.376 - s 22.704 1.376 - p 26.178 1.376 - d 21.810 1.376 # LCAO basis set for Ru: # Name: sz(8.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ru.8.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.5938 Bohr: 5s-sz confined orbital # l=2, rc=6.4375 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Rh: name: Rhodium id: add7f5d5973efc0fc7ae18f0048ce779 Z: 45.0 valence: 9 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Rh.9.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.35, core: 3.03} valence states: # energy rcut - 5s(1.00) -4.582 1.323 - 5p(0.00) -0.968 1.323 - 4d(8.00) -6.147 1.323 - s 22.630 1.323 - p 26.243 1.323 - d 21.064 1.323 # LCAO basis set for Rh: # Name: sz(9.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Rh.9.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.5938 Bohr: 5s-sz confined orbital # l=2, rc=5.9688 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Pd: name: Palladium id: 4f14685b28dc139b452fc807c0398642 Z: 46.0 valence: 10 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Pd.10.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.33, core: 2.96} valence states: # energy rcut - 5s(0.00) -3.604 1.217 - 5p(0.00) -0.356 1.323 - 4d(10.00) -4.308 1.164 - s 23.608 1.217 - p 26.855 1.323 - d 22.904 1.164 # LCAO basis set for Pd: # Name: sz(10.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Pd.10.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.8906 Bohr: 5s-sz confined orbital # l=2, rc=6.1250 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Ag: name: Silver id: aac732a7f42225a52edcbbb6e277d3cd Z: 47.0 valence: 11 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ag.11.LDA.gz compensation charges: {type: gauss, rc: 0.41, lmax: 2} cutoffs: {filter: 2.31, core: 2.78} valence states: # energy rcut - 5s(1.00) -4.708 1.296 - 5p(0.00) -0.844 1.296 - 4d(10.00) -7.664 1.296 - s 22.503 1.296 - p 26.368 1.296 - d 19.547 1.296 # LCAO basis set for Ag: # Name: sz(11.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ag.11.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.3125 Bohr: 5s-sz confined orbital # l=2, rc=5.5000 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Cd: name: Cadmium id: 198236c1732360116f9a7f041e8dfd0c Z: 48.0 valence: 12 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cd.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.12, core: 2.62} valence states: # energy rcut - 5s(2.00) -5.950 1.191 - 5p(0.00) -1.328 1.228 - 4d(10.00) -11.904 1.164 - s 21.261 1.191 - p 25.883 1.228 - d 15.307 1.164 # LCAO basis set for Cd: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Cd.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=8.5781 Bohr: 5s-sz confined orbital # l=1, rc=12.6406 Bohr: 5p-sz confined orbital # l=2, rc=4.9062 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 In: name: Indium id: 1551ac1ef69a509f25fc5c30de3df1ff Z: 49.0 valence: 13 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/In.LDA.gz compensation charges: {type: gauss, rc: 0.36, lmax: 2} cutoffs: {filter: 2.09, core: 2.48} valence states: # energy rcut - 5s(2.00) -8.474 1.185 - 5p(1.00) -2.700 1.244 - 4d(10.00) -18.723 1.148 - s 18.738 1.185 - p 24.512 1.244 - d 8.489 1.148 # LCAO basis set for In: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/In.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=7.7188 Bohr: 5s-sz confined orbital # l=1, rc=10.7500 Bohr: 5p-sz confined orbital # l=2, rc=4.4219 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Sn: name: Tin id: 90d2db8e376b48d5eb880b14b7f0a998 Z: 50.0 valence: 14 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Sn.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.23, core: 2.35} valence states: # energy rcut - 5s(2.00) -10.799 1.201 - 5p(2.00) -3.869 1.270 - 4d(10.00) -25.910 1.185 - s 16.413 1.201 - p 23.342 1.270 - d 1.302 1.185 # LCAO basis set for Sn: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Sn.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=7.1250 Bohr: 5s-sz confined orbital # l=1, rc=9.5469 Bohr: 5p-sz confined orbital # l=2, rc=4.0625 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Sb: name: Antimony id: d2c705e1e26a6e3e2efa4bf726698aa9 Z: 51.0 valence: 15 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Sb.LDA.gz compensation charges: {type: gauss, rc: 0.36, lmax: 2} cutoffs: {filter: 2.23, core: 2.23} valence states: # energy rcut - 5s(2.00) -13.069 1.154 - 5p(3.00) -4.994 1.233 - 4d(10.00) -33.564 1.196 - s 14.142 1.154 - p 22.217 1.233 - d -6.353 1.196 # LCAO basis set for Sb: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Sb.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=6.6250 Bohr: 5s-sz confined orbital # l=1, rc=8.6719 Bohr: 5p-sz confined orbital # l=2, rc=3.7656 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 Te: name: Tellurium id: af74db2cebcfb9e4c911a32f8d98437d Z: 52.0 valence: 16 core: 36 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Te.16.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.06, core: 2.12} valence states: # energy rcut - 5s(2.00) -15.337 1.164 - 5p(4.00) -6.113 1.164 - 4d(10.00) -41.707 1.164 - s 11.875 1.164 - p 21.098 1.164 - d -14.496 1.164 # LCAO basis set for Te: # Name: sz(16.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Te.16.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=6.2188 Bohr: 5s-sz confined orbital # l=1, rc=8.1562 Bohr: 5p-sz confined orbital # l=2, rc=3.5469 Bohr: 4d-sz confined orbital # Number of RI-basis functions 0 I: name: Iodine id: b559721c0c096a7b4c8fc0e0f4de5cf4 Z: 53.0 valence: 7 core: 46 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/I.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.06, core: 2.90} valence states: # energy rcut - 5s(2.00) -17.626 1.164 - 5p(5.00) -7.241 1.164 - s 9.585 1.164 - p 19.970 1.164 - d 0.000 1.164 # LCAO basis set for I: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/I.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.8750 Bohr: 5s-sz confined orbital # l=1, rc=7.5156 Bohr: 5p-sz confined orbital # Number of RI-basis functions 0 Xe: name: Xenon id: 5d6a2372bc04c6ae09970aa434345551 Z: 54.0 valence: 8 core: 46 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Xe.LDA.gz compensation charges: {type: gauss, rc: 0.34, lmax: 2} cutoffs: {filter: 2.12, core: 2.73} valence states: # energy rcut - 5s(2.00) -19.951 1.201 - 5p(6.00) -8.386 1.270 - s 7.261 1.201 - p 18.825 1.270 - d 0.000 1.185 # LCAO basis set for Xe: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Xe.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.6094 Bohr: 5s-sz confined orbital # l=1, rc=7.0625 Bohr: 5p-sz confined orbital # Number of RI-basis functions 0 Cs: name: Caesium id: aed08365ef3295857e318b03a15ea546 Z: 55.0 valence: 9 core: 46 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cs.LDA.gz compensation charges: {type: gauss, rc: 0.33, lmax: 2} cutoffs: {filter: 2.06, core: 2.51} valence states: # energy rcut - 5s(2.00) -26.872 1.164 - 6s(1.00) -2.224 1.164 - 5p(6.00) -13.611 1.058 - p 13.601 1.058 - d 0.000 1.058 # LCAO basis set for Cs: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Cs.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=5.2188 Bohr: 5s-sz confined orbital # l=0, rc=14.1406 Bohr: 6s-sz confined orbital # l=1, rc=6.3281 Bohr: 5p-sz confined orbital # l=1, rc=16.0000 Bohr: 6p-sz confined orbital # l=2, rc=16.0000 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Ba: name: Barium id: af3aa0753526b552bed2046ef90541ce Z: 56.0 valence: 10 core: 46 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ba.LDA.gz compensation charges: {type: gauss, rc: 0.37, lmax: 2} cutoffs: {filter: 2.06, core: 2.33} valence states: # energy rcut - 5s(2.00) -33.774 1.164 - 6s(2.00) -3.346 1.164 - 5p(6.00) -18.813 1.164 - p 0.000 1.164 - d 0.000 1.164 - d 27.211 1.164 # LCAO basis set for Ba: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ba.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=4.8906 Bohr: 5s-sz confined orbital # l=0, rc=12.3125 Bohr: 6s-sz confined orbital # l=1, rc=5.8125 Bohr: 5p-sz confined orbital # l=1, rc=15.7188 Bohr: 6p-sz confined orbital # l=2, rc=10.7812 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Hf: name: Hafnium id: 84ea56058b3650cdba9cbb47bd78be88 Z: 72.0 valence: 12 core: 60 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Hf.LDA.gz compensation charges: {type: gauss, rc: 0.41, lmax: 2} cutoffs: {filter: 2.36, core: 4.02} valence states: # energy rcut - 5s(2.00) -66.988 1.397 - 6s(2.00) -5.250 1.397 - 5p(6.00) -35.740 1.307 - 6p(0.00) -1.470 1.307 - 5d(2.00) -2.880 1.334 - d 24.331 1.334 # LCAO basis set for Hf: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Hf.dzp.basis.gz # Number of radial functions: 5 # Number of spherical harmonics: 13 # l=0, rc=3.5625 Bohr: 5s-sz confined orbital # l=0, rc=9.5469 Bohr: 6s-sz confined orbital # l=1, rc=4.3125 Bohr: 5p-sz confined orbital # l=1, rc=13.4375 Bohr: 6p-sz confined orbital # l=2, rc=8.5000 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Ta: name: Tantalum id: b00342cfc4a141ad4dc124ec67912522 Z: 73.0 valence: 5 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ta.5.LDA.gz compensation charges: {type: gauss, rc: 0.47, lmax: 2} cutoffs: {filter: 2.63, core: 3.60} valence states: # energy rcut - 6s(2.00) -5.598 1.482 - 6p(0.00) -1.483 1.482 - 5d(3.00) -3.794 1.482 - s 21.613 1.482 - p 25.729 1.482 - d 23.417 1.482 # LCAO basis set for Ta: # Name: sz(5.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ta.5.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.2812 Bohr: 6s-sz confined orbital # l=2, rc=7.6406 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 W: name: Tungsten id: fd3fda8936dfe186d12b0a34898ba39c Z: 74.0 valence: 6 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/W.6.LDA.gz compensation charges: {type: gauss, rc: 0.47, lmax: 2} cutoffs: {filter: 2.63, core: 3.32} valence states: # energy rcut - 6s(2.00) -5.886 1.482 - 6p(0.00) -1.469 1.482 - 5d(4.00) -4.693 1.482 - s 21.325 1.482 - p 25.743 1.482 - d 22.518 1.482 # LCAO basis set for W: # Name: sz(6.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/W.6.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=9.0312 Bohr: 6s-sz confined orbital # l=2, rc=7.1250 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Re: name: Rhenium id: a84de8264f39b2e1792ffb020e13716e Z: 75.0 valence: 13 core: 62 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Re.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.40, core: 2.76} valence states: # energy rcut - 6s(2.00) -6.135 1.376 - 5p(6.00) -47.246 1.376 - 6p(0.00) -1.440 1.376 - 5d(5.00) -5.587 1.307 - s 21.076 1.376 - d 21.625 1.307 # LCAO basis set for Re: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Re.dzp.basis.gz # Number of radial functions: 4 # Number of spherical harmonics: 12 # l=0, rc=8.7812 Bohr: 6s-sz confined orbital # l=1, rc=3.8750 Bohr: 5p-sz confined orbital # l=1, rc=12.7812 Bohr: 6p-sz confined orbital # l=2, rc=6.7344 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Os: name: Osmium id: 9f20ecf83a96e8ef09f9c0ab57282bf0 Z: 76.0 valence: 8 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Os.8.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.51, core: 3.07} valence states: # energy rcut - 6s(2.00) -6.357 1.323 - 6p(0.00) -1.400 1.429 - 5d(6.00) -6.480 1.323 - s 20.855 1.323 - p 25.811 1.429 - d 20.731 1.323 # LCAO basis set for Os: # Name: sz(8.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Os.8.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.5938 Bohr: 6s-sz confined orbital # l=2, rc=6.3594 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Ir: name: Iridium id: d736dc58586663c2c96bb0482436c1bf Z: 77.0 valence: 9 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Ir.9.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.43, core: 2.96} valence states: # energy rcut - 6s(2.00) -6.559 1.217 - 6p(0.00) -1.355 1.376 - 5d(7.00) -7.376 1.058 - s 20.652 1.217 - p 25.857 1.376 - d 19.835 1.058 # LCAO basis set for Ir: # Name: sz(9.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Ir.9.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.4219 Bohr: 6s-sz confined orbital # l=2, rc=6.0469 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Pt: name: Platinum id: b5c9217a4fb7fe6dfe11761931a73f7e Z: 78.0 valence: 10 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Pt.10.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.51, core: 2.91} valence states: # energy rcut - 6s(1.00) -5.930 1.323 - 6p(0.00) -0.962 1.429 - 5d(9.00) -6.387 1.217 - s 21.281 1.323 - p 26.249 1.429 - d 20.825 1.217 # LCAO basis set for Pt: # Name: sz(10.dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Pt.10.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.5938 Bohr: 6s-sz confined orbital # l=2, rc=6.1406 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Au: name: Gold id: a44207148b704df7bec07bf25e8feca8 Z: 79.0 valence: 11 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Au.LDA.gz compensation charges: {type: gauss, rc: 0.42, lmax: 2} cutoffs: {filter: 2.33, core: 2.81} valence states: # energy rcut - 6s(1.00) -6.048 1.323 - 6p(0.00) -0.888 1.323 - 5d(10.00) -7.129 1.323 - s 21.163 1.323 - p 26.323 1.323 - d 20.082 1.323 # LCAO basis set for Au: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Au.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 6 # l=0, rc=8.5938 Bohr: 6s-sz confined orbital # l=2, rc=5.9219 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Hg: name: Mercury id: d598334152d8169f0bb52588063c3103 Z: 80.0 valence: 18 core: 62 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Hg.LDA.gz compensation charges: {type: gauss, rc: 0.41, lmax: 2} cutoffs: {filter: 2.17, core: 2.06} valence states: # energy rcut - 6s(2.00) -7.094 1.307 - 5p(6.00) -66.817 1.291 - 6p(0.00) -1.195 1.291 - 5d(10.00) -10.099 1.302 - s 20.118 1.307 - d 17.112 1.302 # LCAO basis set for Hg: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Hg.dzp.basis.gz # Number of radial functions: 4 # Number of spherical harmonics: 12 # l=0, rc=7.9688 Bohr: 6s-sz confined orbital # l=1, rc=3.3594 Bohr: 5p-sz confined orbital # l=1, rc=12.7031 Bohr: 6p-sz confined orbital # l=2, rc=5.3594 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Tl: name: Thallium id: b6d15d0637bd55da901f83d07e1216d6 Z: 81.0 valence: 13 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Tl.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.11, core: 2.55} valence states: # energy rcut - 6s(2.00) -9.777 1.212 - 6p(1.00) -2.584 1.270 - 5d(10.00) -15.654 1.191 - s 17.435 1.212 - p 24.627 1.270 - d 11.557 1.191 # LCAO basis set for Tl: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Tl.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=7.3438 Bohr: 6s-sz confined orbital # l=1, rc=11.0312 Bohr: 6p-sz confined orbital # l=2, rc=4.8750 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Pb: name: Lead id: 7a18fbdaa6fa62dad9c5f7b3306a2a40 Z: 82.0 valence: 14 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Pb.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.36, core: 2.43} valence states: # energy rcut - 6s(2.00) -12.249 1.259 - 6p(2.00) -3.713 1.275 - 5d(10.00) -21.326 1.217 - s 14.962 1.259 - p 23.498 1.275 - d 5.885 1.217 # LCAO basis set for Pb: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Pb.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=6.8438 Bohr: 6s-sz confined orbital # l=1, rc=9.8125 Bohr: 6p-sz confined orbital # l=2, rc=4.5156 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Bi: name: Bismuth id: 559dd6f0aba17bfb5248c3a83c583a2d Z: 83.0 valence: 15 core: 68 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Bi.LDA.gz compensation charges: {type: gauss, rc: 0.38, lmax: 2} cutoffs: {filter: 2.23, core: 2.33} valence states: # energy rcut - 6s(2.00) -14.665 1.286 - 6p(3.00) -4.777 1.275 - 5d(10.00) -27.225 1.349 - s 12.546 1.286 - p 22.434 1.275 - d -0.013 1.349 # LCAO basis set for Bi: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Bi.dzp.basis.gz # Number of radial functions: 3 # Number of spherical harmonics: 9 # l=0, rc=6.4219 Bohr: 6s-sz confined orbital # l=1, rc=8.9531 Bohr: 6p-sz confined orbital # l=2, rc=4.2344 Bohr: 5d-sz confined orbital # Number of RI-basis functions 0 Rn: name: Radon id: e1f3fc5c439c31f04fcad9c53bc24bc1 Z: 86.0 valence: 8 core: 78 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Rn.LDA.gz compensation charges: {type: gauss, rc: 0.34, lmax: 2} cutoffs: {filter: 2.08, core: 3.13} valence states: # energy rcut - 6s(2.00) -21.998 1.217 - 6p(6.00) -7.902 1.212 - s 5.213 1.217 - p 19.310 1.212 - d 0.000 1.222 # LCAO basis set for Rn: # Name: sz(dzp) # File: /home/askhl/install/gpaw-setups-0.9.20000/Rn.dzp.basis.gz # Number of radial functions: 2 # Number of spherical harmonics: 4 # l=0, rc=5.5312 Bohr: 6s-sz confined orbital # l=1, rc=7.4219 Bohr: 6p-sz confined orbital # Number of RI-basis functions 0 Reference energy: -10182037.782218 # eV Spin-paired calculation Convergence criteria: Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron Maximum number of scf [iter]ations: 333 (Square brackets indicate name in SCF output, whereas a 'c' in the SCF output indicates the quantity has converged.) Symmetries present (total): 2 ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 -1) 1 k-point (Gamma) 1 k-point in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Wave functions: LCAO Diagonalizer: Serial LAPACK Atomic Correction: dense with blas Data-type: float Occupation numbers: Fermi-Dirac: width: 0.1000 # eV Eigensolver LCAO using direct dense diagonalizer Densities: Coarse grid: 248*136*32 grid Fine grid: 496*272*64 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.01 old densities: 8 Damping of long wavelength oscillations: 200 Hamiltonian: XC and Coulomb potentials evaluated on a 496*272*64 grid Using the LDA Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian FFT axes: [] FST axes: [2, 1, 0] Memory estimate: Process memory now: 1977.44 MiB Calculator: 158.47 MiB Density: 99.26 MiB Arrays: 34.72 MiB Localized functions: 43.75 MiB Mixer: 20.79 MiB Hamiltonian: 25.95 MiB Arrays: 22.71 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 3.24 MiB Wavefunctions: 33.27 MiB C [qnM]: 1.49 MiB S, T [2 x qmm]: 2.98 MiB P [aqMi]: 0.07 MiB BasisFunctions: 28.72 MiB Eigensolver: 0.00 MiB Total number of cores used: 6 Domain decomposition: 3 x 2 x 1 Number of atoms: 68 Number of atomic orbitals: 442 Number of bands in calculation: 442 Number of valence electrons: 555 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities .------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | H He | / | | / .----Li----Be-----------------------------------------------------------------B------C-----N-----O-----F-----Ne----------. / / Na Mg Al Si P S Cl Ar / / / / / / K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr / / / Rb Sr Y Zr Nb Mo Ru Rh Pd Ag Cd In Sn Sb Te I Xe / / / Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Rn / / / / / / / * / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------------------------------------------------------------------------------* Positions: 0 H 3.400000 23.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 1 He 45.900000 23.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 2 Li 3.400000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 3 Be 5.900000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 4 B 33.400000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 5 C 35.900000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 6 N 38.400000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 7 O 40.900000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 8 F 43.400000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 9 Ne 45.900000 20.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 10 Na 3.400000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 11 Mg 5.900000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 12 Al 33.400000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 13 Si 35.900000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 14 P 38.400000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 15 S 40.900000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 16 Cl 43.400000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 17 Ar 45.900000 18.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 18 K 3.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 19 Ca 5.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 20 Sc 8.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 21 Ti 10.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 22 V 13.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 23 Cr 15.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 24 Mn 18.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 25 Fe 20.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 26 Co 23.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 27 Ni 25.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 28 Cu 28.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 29 Zn 30.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 30 Ga 33.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 31 Ge 35.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 32 As 38.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 33 Se 40.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 34 Br 43.400000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 35 Kr 45.900000 15.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 36 Rb 3.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 37 Sr 5.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 38 Y 8.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 39 Zr 10.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 40 Nb 13.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 41 Mo 15.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 42 Ru 20.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 43 Rh 23.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 44 Pd 25.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 45 Ag 28.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 46 Cd 30.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 47 In 33.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 48 Sn 35.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 49 Sb 38.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 50 Te 40.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 51 I 43.400000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 52 Xe 45.900000 13.400000 3.400000 ( 0.0000, 0.0000, 0.0000) 53 Cs 3.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 54 Ba 5.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 55 Hf 10.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 56 Ta 13.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 57 W 15.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 58 Re 18.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 59 Os 20.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 60 Ir 23.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 61 Pt 25.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 62 Au 28.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 63 Hg 30.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 64 Tl 33.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 65 Pb 35.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 66 Bi 38.400000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) 67 Rn 45.900000 10.900000 3.400000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: no 49.300000 0.000000 0.000000 248 0.1988 2. axis: no 0.000000 26.800000 0.000000 136 0.1971 3. axis: no 0.000000 0.000000 6.800000 32 0.2125 Lengths: 49.300000 26.800000 6.800000 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.2027 iter time total log10-change: energy eigst dens iter: 1 20:30:02 -249.062769 c iter: 2 20:30:03 -210.187754 c -0.87 iter: 3 20:30:04 -161.652540 c -0.95 iter: 4 20:30:06 -154.517451 c -1.07 iter: 5 20:30:07 -142.088086 c -1.10 iter: 6 20:30:09 -138.956193 c -1.14 iter: 7 20:30:10 -132.647397 c -1.16 iter: 8 20:30:12 -131.206797 c -1.18 iter: 9 20:30:13 -127.826059 c -1.19 iter: 10 20:30:15 -126.881880 c -1.23 iter: 11 20:30:16 -124.924198 c -1.25 iter: 12 20:30:18 -123.322975 c -1.31 iter: 13 20:30:19 -122.529557 c -1.32 iter: 14 20:30:21 -120.988562 c -1.33 iter: 15 20:30:22 -121.844443 c -1.35 iter: 16 20:30:24 -123.304729 c -1.37 iter: 17 20:30:25 -122.501570 c -1.38 iter: 18 20:30:27 -116.681217 c -1.42 iter: 19 20:30:28 -115.729353 c -1.53 iter: 20 20:30:30 -115.629551 c -1.61 iter: 21 20:30:31 -115.489591c c -1.64 iter: 22 20:30:33 -115.217879 c -1.67 iter: 23 20:30:34 -114.838710 c -1.72 iter: 24 20:30:35 -114.935119 c -1.78 iter: 25 20:30:37 -114.828975c c -1.83 iter: 26 20:30:38 -114.544006 c -1.87 iter: 27 20:30:40 -114.243693 c -1.97 iter: 28 20:30:41 -114.198473 c -2.05 iter: 29 20:30:43 -114.110528c c -2.10 iter: 30 20:30:44 -114.030060c c -2.17 iter: 31 20:30:45 -113.988543c c -2.22 iter: 32 20:30:47 -113.964307c c -2.29 iter: 33 20:30:48 -113.946599c c -2.35 iter: 34 20:30:49 -113.941687c c -2.44 iter: 35 20:30:51 -113.930890c c -2.46 iter: 36 20:30:52 -113.929003c c -2.58 iter: 37 20:30:53 -113.926306c c -2.65 iter: 38 20:30:55 -113.920256c c -2.71 iter: 39 20:30:56 -113.916440c c -2.79 iter: 40 20:30:57 -113.916122c c -2.87 iter: 41 20:30:59 -113.915027c c -2.90 iter: 42 20:31:00 -113.915045c c -2.96 iter: 43 20:31:01 -113.914095c c -2.99 iter: 44 20:31:03 -113.913673c c -3.07 iter: 45 20:31:04 -113.913215c c -3.12 iter: 46 20:31:05 -113.911981c c -3.22 iter: 47 20:31:07 -113.911271c c -3.30 iter: 48 20:31:08 -113.910878c c -3.35 iter: 49 20:31:09 -113.910833c c -3.41 iter: 50 20:31:11 -113.910909c c -3.47 iter: 51 20:31:12 -113.911180c c -3.55 iter: 52 20:31:13 -113.911662c c -3.59 iter: 53 20:31:15 -113.911733c c -3.65 iter: 54 20:31:16 -113.911605c c -3.73 iter: 55 20:31:17 -113.911636c c -3.79 iter: 56 20:31:19 -113.911763c c -3.85 iter: 57 20:31:20 -113.912067c c -3.93 iter: 58 20:31:21 -113.912226c c -4.04c Converged after 58 iterations. Dipole moment: (-38.560079, -4.825054, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -10182037.782218) Kinetic: +2055.656458 Potential: -1747.298108 External: +0.000000 XC: -424.833324 Entropy (-ST): -3.467891 Local: +4.296694 -------------------------- Free energy: -115.646172 Extrapolated: -113.912226 Band Eigenvalues Occupancy 0 -67.47323 2.00000 1 -67.28983 2.00000 2 -67.05986 2.00000 3 -65.96570 2.00000 4 -59.58436 2.00000 5 -52.60245 2.00000 6 -51.44746 2.00000 7 -46.15635 2.00000 8 -45.22913 2.00000 9 -45.07743 2.00000 10 -45.07531 2.00000 11 -44.72146 2.00000 12 -41.31960 2.00000 13 -41.19049 2.00000 14 -40.89268 2.00000 15 -40.53775 2.00000 16 -40.51811 2.00000 17 -39.75839 2.00000 18 -38.54065 2.00000 19 -36.39762 2.00000 20 -36.35640 2.00000 21 -36.14570 2.00000 22 -35.98267 2.00000 23 -34.97472 2.00000 24 -34.86755 2.00000 25 -34.78344 2.00000 26 -33.70180 2.00000 27 -33.48576 2.00000 28 -33.31629 2.00000 29 -33.15000 2.00000 30 -32.93939 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0.00000 362 -0.54624 0.00000 363 -0.48335 0.00000 364 -0.47387 0.00000 365 -0.38385 0.00000 366 -0.35261 0.00000 367 -0.21461 0.00000 368 -0.20417 0.00000 369 -0.17318 0.00000 370 -0.13188 0.00000 371 -0.10690 0.00000 372 -0.05237 0.00000 373 0.01797 0.00000 374 0.14040 0.00000 375 0.19933 0.00000 376 0.28354 0.00000 377 0.39732 0.00000 378 0.43706 0.00000 379 0.50447 0.00000 380 0.52450 0.00000 381 0.67771 0.00000 382 0.73050 0.00000 383 0.75678 0.00000 384 0.78405 0.00000 385 0.86566 0.00000 386 1.06143 0.00000 387 1.08559 0.00000 388 1.21565 0.00000 389 1.25620 0.00000 390 1.45486 0.00000 391 1.47199 0.00000 392 1.62398 0.00000 393 1.64583 0.00000 394 1.79738 0.00000 395 1.79916 0.00000 396 1.85453 0.00000 397 1.99951 0.00000 398 2.02816 0.00000 399 2.05414 0.00000 400 2.05812 0.00000 401 2.15733 0.00000 402 2.39552 0.00000 403 2.54989 0.00000 404 2.58282 0.00000 405 2.76541 0.00000 406 2.79524 0.00000 407 2.90566 0.00000 408 3.01503 0.00000 409 3.14158 0.00000 410 3.18164 0.00000 411 3.19703 0.00000 412 3.28657 0.00000 413 3.35381 0.00000 414 3.57460 0.00000 415 3.63925 0.00000 416 3.90152 0.00000 417 3.92254 0.00000 418 4.30044 0.00000 419 4.34553 0.00000 420 4.61955 0.00000 421 4.81278 0.00000 422 4.90041 0.00000 423 5.05295 0.00000 424 5.44929 0.00000 425 5.54635 0.00000 426 5.57326 0.00000 427 5.87733 0.00000 428 5.95271 0.00000 429 6.10611 0.00000 430 6.58927 0.00000 431 6.75005 0.00000 432 6.97914 0.00000 433 7.46724 0.00000 434 7.72293 0.00000 435 8.37927 0.00000 436 9.13888 0.00000 437 9.73609 0.00000 438 10.25672 0.00000 439 11.00222 0.00000 440 11.48587 0.00000 441 12.59532 0.00000 Fermi level: -3.77192 Gap: 0.004 eV Transition (v -> c): (s=0, k=0, n=277, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=278, [0.00, 0.00, 0.00]) Timing: incl. excl. ----------------------------------------------------------- Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.044 0.044 0.0% | LCAO WFS Initialize: 0.954 0.088 0.1% | Hamiltonian: 0.867 0.000 0.0% | Atomic: 0.137 0.092 0.1% | XC Correction: 0.045 0.045 0.0% | Calculate atomic Hamiltonians: 0.019 0.019 0.0% | Communicate: 0.005 0.005 0.0% | Hartree integrate/restrict: 0.045 0.045 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.550 0.021 0.0% | Communicate from 1D: 0.066 0.066 0.0% | Communicate from 2D: 0.093 0.093 0.1% | Communicate to 1D: 0.081 0.081 0.1% | Communicate to 2D: 0.195 0.195 0.1% | FFT 1D: 0.043 0.043 0.0% | FFT 2D: 0.051 0.051 0.0% | XC 3D grid: 0.102 0.102 0.1% | vbar: 0.009 0.009 0.0% | P tci: 0.044 0.044 0.0% | SCF-cycle: 79.887 0.034 0.0% | Density: 23.989 0.001 0.0% | Atomic density matrices: 0.190 0.190 0.1% | Mix: 4.087 4.087 2.9% || Multipole moments: 0.019 0.019 0.0% | Normalize: 0.038 0.038 0.0% | Pseudo density: 19.654 0.042 0.0% | Calculate density matrix: 0.316 0.316 0.2% | Construct density: 12.129 12.129 8.5% |--| Symmetrize density: 7.167 7.167 5.0% |-| Hamiltonian: 36.622 0.005 0.0% | Atomic: 6.962 4.347 3.0% || XC Correction: 2.614 2.614 1.8% || Calculate atomic Hamiltonians: 1.019 1.019 0.7% | Communicate: 0.026 0.026 0.0% | Hartree integrate/restrict: 2.091 2.091 1.5% || Poisson: 21.795 1.176 0.8% | Communicate from 1D: 2.840 2.840 2.0% || Communicate from 2D: 3.763 3.763 2.6% || Communicate to 1D: 4.681 4.681 3.3% || Communicate to 2D: 3.885 3.885 2.7% || FFT 1D: 2.528 2.528 1.8% || FFT 2D: 2.923 2.923 2.0% || XC 3D grid: 4.312 4.312 3.0% || vbar: 0.412 0.412 0.3% | LCAO eigensolver: 19.243 0.013 0.0% | Calculate projections: 0.275 0.275 0.2% | DenseAtomicCorrection: 0.120 0.120 0.1% | Distribute overlap matrix: 1.577 1.577 1.1% | Orbital Layouts: 1.564 1.564 1.1% | Potential matrix: 15.694 15.694 11.0% |---| ST tci: 0.011 0.011 0.0% | Set symmetry: 0.001 0.001 0.0% | TCI: Evaluate splines: 54.990 54.990 38.5% |--------------| mktci: 0.009 0.009 0.0% | Other: 6.816 6.816 4.8% |-| ----------------------------------------------------------- Total: 142.759 100.0% Memory usage: 2.05 GiB Date: Wed Sep 28 20:31:22 2022