+------------------------------------+ | EXCITING version 00.09.014 started | +------------------------------------+ Date (YYYY-MM-DD) : 2005-06-11 Time (hh:mm:ss) : 11:57:58 +------------------------------------------------+ | Ground-state run starting from atomic desities | +------------------------------------------------+ Lattice vectors : 5.806700307 -3.352500000 0.000000000 0.000000000 6.705000000 0.000000000 0.000000000 0.000000000 10.88489700 Reciprocal lattice vectors : 1.082057791 0.000000000 0.000000000 0.5410288955 0.9370895313 -0.000000000 -0.000000000 0.000000000 0.5772388390 Unit cell volume : 423.7917695 Automatic determination of muffin-tin radii parameters : 30.00000000 0.9500000000 Species : 1, indium parameters loaded from : In.in nuclear charge : -49.00000000 electronic charge : 49.00000000 atomic mass : 209300.4101 muffin-tin radius : 2.125000000 number of radial points in muffin-tin : 709 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 0.33333000 0.66667000 0.50000000 0.00000000 0.00000000 0.00000000 Species : 2, nitrogen parameters loaded from : N.in nuclear charge : -7.000000000 electronic charge : 7.000000000 atomic mass : 25532.72506 muffin-tin radius : 1.756100000 number of radial points in muffin-tin : 285 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.38000000 0.00000000 0.00000000 0.00000000 2 0.33333000 0.66667000 0.88000000 0.00000000 0.00000000 0.00000000 Total number of atoms per unit cell : 4 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 24 Number of crystal symmetries : 6 k-point grid : 10 10 8 k-point offset : 0.000000000 0.000000000 0.000000000 k-point set is reduced with crystal symmetries Total number of k-points : 176 Smallest muffin-tin radius times maximum |G+k| : 7.000000000 Maximum |G+k| for APW functions : 3.986105575 Maximum |G| for potential and density : 12.00000000 G-vector mesh sizes : 27 27 45 Total number of G-vectors : 12383 Maximum angular momentum for APW functions : 8 computing H and O matrix elements : 4 potential and density : 6 Total core charge : 76.00000000 Total valence charge : 36.00000000 Total excess charge : 0.000000000 Total charge : 112.0000000 Number of empty states : 20 Total number of valence states : 39 Total number of local-orbitals : 26 Exchange-correlation type : 2 Perdew-Zunger/Ceperley-Alder, Phys. Rev. B 23, 5048 (1981) Smearing scheme : Gaussian Smearing width : 0.1000000000E-02 Radial integration step length : 4 Density and potential inititialised from atomic data +------------------------------+ | Self-consistent loop started | +------------------------------+ +--------------------------+ | Iteration number : 1 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.025928650 muffin-tins species 1 atom 1 : 45.97852767 species 1 atom 2 : 45.97852767 species 2 atom 1 : 7.008508005 species 2 atom 2 : 7.008508005 total in muffin-tins : 105.9740713 total : 112.0000000 Energies : Fermi : 0.1958369096E-01 sum of eigenvalues : -7136.167083 electronic kinetic : 12417.33725 Coulomb potential : -19125.62712 Madelung : -14421.91727 xc potential : -427.8772171 exchange : -312.3972505 correlation : -10.35371241 total : -11890.14454 Density of states at Fermi energy : 0.2293135674E-01 +--------------------------+ | Iteration number : 2 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 8.880988287 muffin-tins species 1 atom 1 : 46.87812746 species 1 atom 2 : 46.87812746 species 2 atom 1 : 4.681378397 species 2 atom 2 : 4.681378397 total in muffin-tins : 103.1190117 total : 112.0000000 Energies : Fermi : 0.6466525687 sum of eigenvalues : -7111.743157 electronic kinetic : 12460.41937 Coulomb potential : -19145.35594 Madelung : -14428.64097 xc potential : -426.8065911 exchange : -311.6462782 correlation : -10.28858554 total : -11862.83443 Density of states at Fermi energy : 0.1783291925E-01 RMS change in effective potential (target) : 0.3841022906 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 3 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.292321472 muffin-tins species 1 atom 1 : 46.10309458 species 1 atom 2 : 46.10309458 species 2 atom 1 : 6.750744679 species 2 atom 2 : 6.750744679 total in muffin-tins : 105.7076785 total : 112.0000000 Energies : Fermi : 0.3296428606 sum of eigenvalues : -7112.714796 electronic kinetic : 12474.92897 Coulomb potential : -19160.30217 Madelung : -14406.99179 xc potential : -427.3415872 exchange : -312.0155549 correlation : -10.32930471 total : -11834.55877 Density of states at Fermi energy : 0.1022155456E-10 RMS change in effective potential (target) : 0.2413122654 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 4 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 7.058407354 muffin-tins species 1 atom 1 : 46.30268727 species 1 atom 2 : 46.30268727 species 2 atom 1 : 6.168109052 species 2 atom 2 : 6.168109052 total in muffin-tins : 104.9415926 total : 112.0000000 Energies : Fermi : 0.3154227175 sum of eigenvalues : -7122.169237 electronic kinetic : 12461.77889 Coulomb potential : -19156.87956 Madelung : -14412.53162 xc potential : -427.0685671 exchange : -311.8225908 correlation : -10.31438023 total : -11851.32948 Density of states at Fermi energy : 0.3980141717E-02 RMS change in effective potential (target) : 0.1602302047 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 5 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 7.069068265 muffin-tins species 1 atom 1 : 46.28338982 species 1 atom 2 : 46.28338982 species 2 atom 1 : 6.182076050 species 2 atom 2 : 6.182076050 total in muffin-tins : 104.9309317 total : 112.0000000 Energies : Fermi : 0.2591365795 sum of eigenvalues : -7127.161570 electronic kinetic : 12456.22686 Coulomb potential : -19156.26237 Madelung : -14413.25919 xc potential : -427.1260577 exchange : -311.8648375 correlation : -10.31548239 total : -11857.34384 Density of states at Fermi energy : 0.3977232473E-02 RMS change in effective potential (target) : 0.8272161612E-01 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 6 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.956797052 muffin-tins species 1 atom 1 : 46.26236675 species 1 atom 2 : 46.26236675 species 2 atom 1 : 6.259234723 species 2 atom 2 : 6.259234723 total in muffin-tins : 105.0432029 total : 112.0000000 Energies : Fermi : 0.2211307980 sum of eigenvalues : -7130.484322 electronic kinetic : 12452.34085 Coulomb potential : -19155.52714 Madelung : -14414.73186 xc potential : -427.2980365 exchange : -311.9903844 correlation : -10.31981572 total : -11862.46478 Density of states at Fermi energy : 0.4173347398E-02 RMS change in effective potential (target) : 0.2807810650E-01 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 7 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.873794000 muffin-tins species 1 atom 1 : 46.25587676 species 1 atom 2 : 46.25587676 species 2 atom 1 : 6.307226242 species 2 atom 2 : 6.307226242 total in muffin-tins : 105.1262060 total : 112.0000000 Energies : Fermi : 0.2058160083 sum of eigenvalues : -7131.783499 electronic kinetic : 12450.55270 Coulomb potential : -19154.91553 Madelung : -14415.76911 xc potential : -427.4206717 exchange : -312.0799024 correlation : -10.32290064 total : -11865.07698 Density of states at Fermi energy : 0.4279973285E-02 RMS change in effective potential (target) : 0.4050980142E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 8 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.835338740 muffin-tins species 1 atom 1 : 46.25125896 species 1 atom 2 : 46.25125896 species 2 atom 1 : 6.331071669 species 2 atom 2 : 6.331071669 total in muffin-tins : 105.1646613 total : 112.0000000 Energies : Fermi : 0.2015718916 sum of eigenvalues : -7131.799034 electronic kinetic : 12450.38409 Coulomb potential : -19154.72525 Madelung : -14415.87228 xc potential : -427.4578698 exchange : -312.1068844 correlation : -10.32404657 total : -11865.28175 Density of states at Fermi energy : 0.4317365657E-02 RMS change in effective potential (target) : 0.2347654664E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 9 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.838498062 muffin-tins species 1 atom 1 : 46.25378978 species 1 atom 2 : 46.25378978 species 2 atom 1 : 6.326961186 species 2 atom 2 : 6.326961186 total in muffin-tins : 105.1615019 total : 112.0000000 Energies : Fermi : 0.2020572923 sum of eigenvalues : -7131.683150 electronic kinetic : 12450.40046 Coulomb potential : -19154.62928 Madelung : -14415.83907 xc potential : -427.4543353 exchange : -312.1042910 correlation : -10.32396865 total : -11865.18151 Density of states at Fermi energy : 0.4301270841E-02 RMS change in effective potential (target) : 0.1540583846E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 10 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.829796227 muffin-tins species 1 atom 1 : 46.25080372 species 1 atom 2 : 46.25080372 species 2 atom 1 : 6.334298165 species 2 atom 2 : 6.334298165 total in muffin-tins : 105.1702038 total : 112.0000000 Energies : Fermi : 0.2011710230 sum of eigenvalues : -7131.581263 electronic kinetic : 12450.54169 Coulomb potential : -19154.67033 Madelung : -14415.69897 xc potential : -427.4526229 exchange : -312.1029285 correlation : -10.32406812 total : -11864.91944 Density of states at Fermi energy : 0.4313086212E-02 RMS change in effective potential (target) : 0.1641497511E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 11 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.836760650 muffin-tins species 1 atom 1 : 46.25323608 species 1 atom 2 : 46.25323608 species 2 atom 1 : 6.328383590 species 2 atom 2 : 6.328383590 total in muffin-tins : 105.1632393 total : 112.0000000 Energies : Fermi : 0.2018347018 sum of eigenvalues : -7131.624899 electronic kinetic : 12450.45136 Coulomb potential : -19154.62348 Madelung : -14415.81684 xc potential : -427.4527854 exchange : -312.1031325 correlation : -10.32396422 total : -11865.10431 Density of states at Fermi energy : 0.4302995016E-02 RMS change in effective potential (target) : 0.3639403220E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 12 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.832517755 muffin-tins species 1 atom 1 : 46.25182926 species 1 atom 2 : 46.25182926 species 2 atom 1 : 6.331911858 species 2 atom 2 : 6.331911858 total in muffin-tins : 105.1674822 total : 112.0000000 Energies : Fermi : 0.2014339625 sum of eigenvalues : -7131.589913 electronic kinetic : 12450.49828 Coulomb potential : -19154.63607 Madelung : -14415.74810 xc potential : -427.4521283 exchange : -312.1025992 correlation : -10.32401573 total : -11864.99447 Density of states at Fermi energy : 0.4309413496E-02 RMS change in effective potential (target) : 0.5099540777E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 13 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.834676009 muffin-tins species 1 atom 1 : 46.25238131 species 1 atom 2 : 46.25238131 species 2 atom 1 : 6.330280688 species 2 atom 2 : 6.330280688 total in muffin-tins : 105.1653240 total : 112.0000000 Energies : Fermi : 0.2016465549 sum of eigenvalues : -7131.587773 electronic kinetic : 12450.48784 Coulomb potential : -19154.62450 Madelung : -14415.76096 xc potential : -427.4511112 exchange : -312.1018720 correlation : -10.32397061 total : -11865.01122 Density of states at Fermi energy : 0.4306075515E-02 RMS change in effective potential (target) : 0.1402649658E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 14 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833614632 muffin-tins species 1 atom 1 : 46.25215013 species 1 atom 2 : 46.25215013 species 2 atom 1 : 6.331042551 species 2 atom 2 : 6.331042551 total in muffin-tins : 105.1663854 total : 112.0000000 Energies : Fermi : 0.2015585065 sum of eigenvalues : -7131.588405 electronic kinetic : 12450.49199 Coulomb potential : -19154.62866 Madelung : -14415.75861 xc potential : -427.4517297 exchange : -312.1023175 correlation : -10.32399388 total : -11865.00727 Density of states at Fermi energy : 0.4307805551E-02 RMS change in effective potential (target) : 0.4114493709E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 15 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833727517 muffin-tins species 1 atom 1 : 46.25218867 species 1 atom 2 : 46.25218867 species 2 atom 1 : 6.330947574 species 2 atom 2 : 6.330947574 total in muffin-tins : 105.1662725 total : 112.0000000 Energies : Fermi : 0.2015757931 sum of eigenvalues : -7131.587941 electronic kinetic : 12450.49231 Coulomb potential : -19154.62855 Madelung : -14415.76015 xc potential : -427.4517068 exchange : -312.1023022 correlation : -10.32399157 total : -11865.00840 Density of states at Fermi energy : 0.4307798555E-02 RMS change in effective potential (target) : 0.1389992642E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 16 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833740333 muffin-tins species 1 atom 1 : 46.25220004 species 1 atom 2 : 46.25220004 species 2 atom 1 : 6.330929797 species 2 atom 2 : 6.330929797 total in muffin-tins : 105.1662597 total : 112.0000000 Energies : Fermi : 0.2015827471 sum of eigenvalues : -7131.587585 electronic kinetic : 12450.49249 Coulomb potential : -19154.62836 Madelung : -14415.76079 xc potential : -427.4517203 exchange : -312.1023125 correlation : -10.32399139 total : -11865.00878 Density of states at Fermi energy : 0.4307837162E-02 RMS change in effective potential (target) : 0.9320925156E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 17 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833785052 muffin-tins species 1 atom 1 : 46.25221174 species 1 atom 2 : 46.25221174 species 2 atom 1 : 6.330895734 species 2 atom 2 : 6.330895734 total in muffin-tins : 105.1662149 total : 112.0000000 Energies : Fermi : 0.2015914053 sum of eigenvalues : -7131.587182 electronic kinetic : 12450.49244 Coulomb potential : -19154.62792 Madelung : -14415.76087 xc potential : -427.4516960 exchange : -312.1022951 correlation : -10.32399038 total : -11865.00868 Density of states at Fermi energy : 0.4307764638E-02 RMS change in effective potential (target) : 0.7665669331E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 18 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833823317 muffin-tins species 1 atom 1 : 46.25221665 species 1 atom 2 : 46.25221665 species 2 atom 1 : 6.330871693 species 2 atom 2 : 6.330871693 total in muffin-tins : 105.1661767 total : 112.0000000 Energies : Fermi : 0.2015981198 sum of eigenvalues : -7131.586766 electronic kinetic : 12450.49233 Coulomb potential : -19154.62743 Madelung : -14415.76046 xc potential : -427.4516586 exchange : -312.1022678 correlation : -10.32398940 total : -11865.00811 Density of states at Fermi energy : 0.4307666901E-02 RMS change in effective potential (target) : 0.6979460689E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 19 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833853956 muffin-tins species 1 atom 1 : 46.25221800 species 1 atom 2 : 46.25221800 species 2 atom 1 : 6.330855021 species 2 atom 2 : 6.330855021 total in muffin-tins : 105.1661460 total : 112.0000000 Energies : Fermi : 0.2016029618 sum of eigenvalues : -7131.586411 electronic kinetic : 12450.49230 Coulomb potential : -19154.62709 Madelung : -14415.75986 xc potential : -427.4516196 exchange : -312.1022392 correlation : -10.32398851 total : -11865.00734 Density of states at Fermi energy : 0.4307586544E-02 RMS change in effective potential (target) : 0.5991361824E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 20 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833874264 muffin-tins species 1 atom 1 : 46.25221763 species 1 atom 2 : 46.25221763 species 2 atom 1 : 6.330845239 species 2 atom 2 : 6.330845239 total in muffin-tins : 105.1661257 total : 112.0000000 Energies : Fermi : 0.2016058536 sum of eigenvalues : -7131.586188 electronic kinetic : 12450.49231 Coulomb potential : -19154.62691 Madelung : -14415.75931 xc potential : -427.4515875 exchange : -312.1022157 correlation : -10.32398783 total : -11865.00666 Density of states at Fermi energy : 0.4307534404E-02 RMS change in effective potential (target) : 0.4696268548E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 21 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833884479 muffin-tins species 1 atom 1 : 46.25221686 species 1 atom 2 : 46.25221686 species 2 atom 1 : 6.330840905 species 2 atom 2 : 6.330840905 total in muffin-tins : 105.1661155 total : 112.0000000 Energies : Fermi : 0.2016071071 sum of eigenvalues : -7131.586121 electronic kinetic : 12450.49232 Coulomb potential : -19154.62688 Madelung : -14415.75901 xc potential : -427.4515693 exchange : -312.1022023 correlation : -10.32398745 total : -11865.00631 Density of states at Fermi energy : 0.4307509965E-02 RMS change in effective potential (target) : 0.3387280529E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 22 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833887113 muffin-tins species 1 atom 1 : 46.25221642 species 1 atom 2 : 46.25221642 species 2 atom 1 : 6.330840028 species 2 atom 2 : 6.330840028 total in muffin-tins : 105.1661129 total : 112.0000000 Energies : Fermi : 0.2016074378 sum of eigenvalues : -7131.586155 electronic kinetic : 12450.49232 Coulomb potential : -19154.62691 Madelung : -14415.75896 xc potential : -427.4515657 exchange : -312.1021997 correlation : -10.32398736 total : -11865.00628 Density of states at Fermi energy : 0.4307504623E-02 RMS change in effective potential (target) : 0.1491414707E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 23 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833883380 muffin-tins species 1 atom 1 : 46.25221558 species 1 atom 2 : 46.25221558 species 2 atom 1 : 6.330842731 species 2 atom 2 : 6.330842731 total in muffin-tins : 105.1661166 total : 112.0000000 Energies : Fermi : 0.2016071466 sum of eigenvalues : -7131.586209 electronic kinetic : 12450.49233 Coulomb potential : -19154.62697 Madelung : -14415.75900 xc potential : -427.4515701 exchange : -312.1022029 correlation : -10.32398746 total : -11865.00635 Density of states at Fermi energy : 0.4307508861E-02 RMS change in effective potential (target) : 0.5704379443E-06 ( 0.1000000000E-05) Potential convergence target achieved +--------------------------+ | Iteration number : 24 | +--------------------------+ Charges : core : 76.00000000 valence : 36.00000000 interstitial : 6.833883187 muffin-tins species 1 atom 1 : 46.25221590 species 1 atom 2 : 46.25221590 species 2 atom 1 : 6.330842507 species 2 atom 2 : 6.330842507 total in muffin-tins : 105.1661168 total : 112.0000000 Energies : Fermi : 0.2016071407 sum of eigenvalues : -7131.586242 electronic kinetic : 12450.49234 Coulomb potential : -19154.62701 Madelung : -14415.75907 xc potential : -427.4515728 exchange : -312.1022049 correlation : -10.32398748 total : -11865.00642 Density of states at Fermi energy : 0.4307508658E-02 Forces : species 1 atom 1 : Hellmann-Feynman : 0.00000000 0.00000000 -0.03558870 core correction : 0.00000000 0.00000000 0.03289902 IBS : 0.00000000 0.00000000 0.00728347 total : -0.00000000 0.00000000 0.00459379 total magnitude : 0.00459379 species 1 atom 2 : Hellmann-Feynman : -0.00000000 0.00000000 -0.03558870 core correction : 0.00000000 -0.00000000 0.03289902 IBS : -0.00000000 0.00000000 0.00728347 total : 0.00000000 0.00000000 0.00459379 total magnitude : 0.00459379 species 2 atom 1 : Hellmann-Feynman : -0.00000000 0.00000000 -0.00955546 core correction : -0.00000000 0.00000000 0.00448811 IBS : 0.00000000 0.00000000 0.00424832 total : -0.00000000 0.00000000 -0.00081903 total magnitude : 0.00081903 species 2 atom 2 : Hellmann-Feynman : 0.00000000 0.00000000 -0.00955546 core correction : -0.00000000 -0.00000000 0.00448811 IBS : -0.00000000 0.00000000 0.00424832 total : 0.00000000 0.00000000 -0.00081903 total magnitude : 0.00081903 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Timings (CPU seconds) : Hamiltonian and overlap matrix setup : 11985.37 first-variational secular equation : -15800.29 charge density calculation : 4614.16 potential calculation : 54.85 force calculation : 8371.23 total : 9225.31 +------------------------------------+ | EXCITING version 00.09.014 stopped | +------------------------------------+