+------------------------------------+ | EXCITING version 00.09.014 started | +------------------------------------+ Date (YYYY-MM-DD) : 2005-06-11 Time (hh:mm:ss) : 11:56:37 +------------------------------------------------+ | Ground-state run starting from atomic desities | +------------------------------------------------+ Lattice vectors : 5.218669060 -3.013000000 0.000000000 0.000000000 6.026000000 0.000000000 0.000000000 0.000000000 9.797673400 Reciprocal lattice vectors : 1.203982325 0.000000000 0.000000000 0.6019911623 1.042679274 -0.000000000 -0.000000000 0.000000000 0.6412936062 Unit cell volume : 308.1142914 Automatic determination of muffin-tin radii parameters : 30.00000000 0.9500000000 Species : 1, gallium parameters loaded from : Ga.in nuclear charge : -31.00000000 electronic charge : 31.00000000 atomic mass : 127097.2538 muffin-tin radius : 1.862100000 number of radial points in muffin-tin : 569 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 : 1.635600000 number of radial points in muffin-tin : 285 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.37700000 0.00000000 0.00000000 0.00000000 2 0.33333000 0.66667000 0.87700000 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 : 4.279775006 Maximum |G| for potential and density : 12.00000000 G-vector mesh sizes : 24 24 40 Total number of G-vectors : 9013 Maximum angular momentum for APW functions : 8 computing H and O matrix elements : 4 potential and density : 6 Total core charge : 40.00000000 Total valence charge : 36.00000000 Total excess charge : 0.000000000 Total charge : 76.00000000 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 : 40.00000000 valence : 36.00000000 interstitial : 5.993943639 muffin-tins species 1 atom 1 : 28.30970256 species 1 atom 2 : 28.30970256 species 2 atom 1 : 6.693325621 species 2 atom 2 : 6.693325621 total in muffin-tins : 70.00605636 total : 76.00000000 Energies : Fermi : 0.6637383290E-01 sum of eigenvalues : -2282.543783 electronic kinetic : 4062.926725 Coulomb potential : -6135.500729 Madelung : -4822.148041 xc potential : -209.9697790 exchange : -152.0992216 correlation : -6.512235565 total : -3985.583138 Density of states at Fermi energy : 0.1022015914E-10 +--------------------------+ | Iteration number : 2 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 8.018322841 muffin-tins species 1 atom 1 : 29.09303199 species 1 atom 2 : 29.09303199 species 2 atom 1 : 4.897806587 species 2 atom 2 : 4.897806587 total in muffin-tins : 67.98167716 total : 76.00000000 Energies : Fermi : 0.3823997436 sum of eigenvalues : -2289.146971 electronic kinetic : 4045.214387 Coulomb potential : -6123.361007 Madelung : -4852.421786 xc potential : -211.0003509 exchange : -152.8802296 correlation : -6.502211380 total : -4028.270343 Density of states at Fermi energy : 0.1022003673E-10 RMS change in effective potential (target) : 0.2304700094 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 3 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.611019861 muffin-tins species 1 atom 1 : 28.44436383 species 1 atom 2 : 28.44436383 species 2 atom 1 : 6.250126239 species 2 atom 2 : 6.250126239 total in muffin-tins : 69.38898014 total : 76.00000000 Energies : Fermi : 0.2164147830 sum of eigenvalues : -2275.370336 electronic kinetic : 4069.239405 Coulomb potential : -6135.390046 Madelung : -4817.918059 xc potential : -209.2196947 exchange : -151.5521410 correlation : -6.492728315 total : -3974.418546 Density of states at Fermi energy : 0.1022001944E-10 RMS change in effective potential (target) : 0.5517869980E-01 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 4 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.691346647 muffin-tins species 1 atom 1 : 28.55009040 species 1 atom 2 : 28.55009040 species 2 atom 1 : 6.104236273 species 2 atom 2 : 6.104236273 total in muffin-tins : 69.30865335 total : 76.00000000 Energies : Fermi : 0.2284451247 sum of eigenvalues : -2280.205955 electronic kinetic : 4062.780130 Coulomb potential : -6132.949276 Madelung : -4829.550825 xc potential : -210.0368094 exchange : -152.1564098 correlation : -6.503618612 total : -3991.905361 Density of states at Fermi energy : 0.1021999610E-10 RMS change in effective potential (target) : 0.2673534150E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 5 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.701789345 muffin-tins species 1 atom 1 : 28.55011015 species 1 atom 2 : 28.55011015 species 2 atom 1 : 6.098995181 species 2 atom 2 : 6.098995181 total in muffin-tins : 69.29821065 total : 76.00000000 Energies : Fermi : 0.2287983077 sum of eigenvalues : -2280.116823 electronic kinetic : 4062.898560 Coulomb potential : -6133.005636 Madelung : -4829.275174 xc potential : -210.0097470 exchange : -152.1365371 correlation : -6.503080638 total : -3991.519050 Density of states at Fermi energy : 0.1021998508E-10 RMS change in effective potential (target) : 0.1851804471E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 6 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.705119268 muffin-tins species 1 atom 1 : 28.54988247 species 1 atom 2 : 28.54988247 species 2 atom 1 : 6.097557893 species 2 atom 2 : 6.097557893 total in muffin-tins : 69.29488073 total : 76.00000000 Energies : Fermi : 0.2285208489 sum of eigenvalues : -2280.110931 electronic kinetic : 4062.924847 Coulomb potential : -6133.035702 Madelung : -4829.173295 xc potential : -210.0000766 exchange : -152.1294365 correlation : -6.502886366 total : -3991.398622 Density of states at Fermi energy : 0.1021999761E-10 RMS change in effective potential (target) : 0.1317001463E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 7 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.705430444 muffin-tins species 1 atom 1 : 28.54971667 species 1 atom 2 : 28.54971667 species 2 atom 1 : 6.097568112 species 2 atom 2 : 6.097568112 total in muffin-tins : 69.29456956 total : 76.00000000 Energies : Fermi : 0.2280997282 sum of eigenvalues : -2280.135367 electronic kinetic : 4062.909668 Coulomb potential : -6133.046544 Madelung : -4829.155409 xc potential : -209.9984908 exchange : -152.1282719 correlation : -6.502854327 total : -3991.400139 Density of states at Fermi energy : 0.1021998693E-10 RMS change in effective potential (target) : 0.9369490430E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 8 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704820893 muffin-tins species 1 atom 1 : 28.54964233 species 1 atom 2 : 28.54964233 species 2 atom 1 : 6.097947226 species 2 atom 2 : 6.097947226 total in muffin-tins : 69.29517911 total : 76.00000000 Energies : Fermi : 0.2277727125 sum of eigenvalues : -2280.161723 electronic kinetic : 4062.885208 Coulomb potential : -6133.047295 Madelung : -4829.167052 xc potential : -209.9996358 exchange : -152.1291128 correlation : -6.502876381 total : -3991.437481 Density of states at Fermi energy : 0.1021997380E-10 RMS change in effective potential (target) : 0.5773672616E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 9 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704368041 muffin-tins species 1 atom 1 : 28.54966729 species 1 atom 2 : 28.54966729 species 2 atom 1 : 6.098148688 species 2 atom 2 : 6.098148688 total in muffin-tins : 69.29563196 total : 76.00000000 Energies : Fermi : 0.2276236901 sum of eigenvalues : -2280.179281 electronic kinetic : 4062.865884 Coulomb potential : -6133.043896 Madelung : -4829.186041 xc potential : -210.0012693 exchange : -152.1303148 correlation : -6.502905456 total : -3991.475326 Density of states at Fermi energy : 0.1021996791E-10 RMS change in effective potential (target) : 0.2669044624E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 10 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704222915 muffin-tins species 1 atom 1 : 28.54967915 species 1 atom 2 : 28.54967915 species 2 atom 1 : 6.098209397 species 2 atom 2 : 6.098209397 total in muffin-tins : 69.29577709 total : 76.00000000 Energies : Fermi : 0.2275974418 sum of eigenvalues : -2280.184731 electronic kinetic : 4062.858708 Coulomb potential : -6133.041513 Madelung : -4829.193958 xc potential : -210.0019257 exchange : -152.1307976 correlation : -6.502917288 total : -3991.489722 Density of states at Fermi energy : 0.1021997137E-10 RMS change in effective potential (target) : 0.9876595225E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 11 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704332848 muffin-tins species 1 atom 1 : 28.54970070 species 1 atom 2 : 28.54970070 species 2 atom 1 : 6.098132875 species 2 atom 2 : 6.098132875 total in muffin-tins : 69.29566715 total : 76.00000000 Energies : Fermi : 0.2276172089 sum of eigenvalues : -2280.184479 electronic kinetic : 4062.858140 Coulomb potential : -6133.040855 Madelung : -4829.192878 xc potential : -210.0017637 exchange : -152.1306788 correlation : -6.502913850 total : -3991.488758 Density of states at Fermi energy : 0.1021997366E-10 RMS change in effective potential (target) : 0.4277970671E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 12 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704278188 muffin-tins species 1 atom 1 : 28.54969514 species 1 atom 2 : 28.54969514 species 2 atom 1 : 6.098165771 species 2 atom 2 : 6.098165771 total in muffin-tins : 69.29572181 total : 76.00000000 Energies : Fermi : 0.2276205735 sum of eigenvalues : -2280.184656 electronic kinetic : 4062.858070 Coulomb potential : -6133.040974 Madelung : -4829.192386 xc potential : -210.0017519 exchange : -152.1306694 correlation : -6.502914509 total : -3991.488387 Density of states at Fermi energy : 0.1021997392E-10 RMS change in effective potential (target) : 0.2628913159E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 13 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704361507 muffin-tins species 1 atom 1 : 28.54972174 species 1 atom 2 : 28.54972174 species 2 atom 1 : 6.098097505 species 2 atom 2 : 6.098097505 total in muffin-tins : 69.29563849 total : 76.00000000 Energies : Fermi : 0.2276318439 sum of eigenvalues : -2280.184979 electronic kinetic : 4062.857685 Coulomb potential : -6133.040990 Madelung : -4829.192228 xc potential : -210.0016741 exchange : -152.1306129 correlation : -6.502912248 total : -3991.488564 Density of states at Fermi energy : 0.1021997237E-10 RMS change in effective potential (target) : 0.5781204778E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 14 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704297481 muffin-tins species 1 atom 1 : 28.54970509 species 1 atom 2 : 28.54970509 species 2 atom 1 : 6.098146171 species 2 atom 2 : 6.098146171 total in muffin-tins : 69.29570252 total : 76.00000000 Energies : Fermi : 0.2276249139 sum of eigenvalues : -2280.185161 electronic kinetic : 4062.857779 Coulomb potential : -6133.041231 Madelung : -4829.192145 xc potential : -210.0017095 exchange : -152.1306384 correlation : -6.502913583 total : -3991.488534 Density of states at Fermi energy : 0.1021997319E-10 RMS change in effective potential (target) : 0.5444290576E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 15 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704316924 muffin-tins species 1 atom 1 : 28.54971309 species 1 atom 2 : 28.54971309 species 2 atom 1 : 6.098128448 species 2 atom 2 : 6.098128448 total in muffin-tins : 69.29568308 total : 76.00000000 Energies : Fermi : 0.2276271389 sum of eigenvalues : -2280.185431 electronic kinetic : 4062.857457 Coulomb potential : -6133.041162 Madelung : -4829.192576 xc potential : -210.0017272 exchange : -152.1306516 correlation : -6.502913571 total : -3991.489265 Density of states at Fermi energy : 0.1021997270E-10 RMS change in effective potential (target) : 0.4462466554E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 16 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704313413 muffin-tins species 1 atom 1 : 28.54971033 species 1 atom 2 : 28.54971033 species 2 atom 1 : 6.098132960 species 2 atom 2 : 6.098132960 total in muffin-tins : 69.29568659 total : 76.00000000 Energies : Fermi : 0.2276266381 sum of eigenvalues : -2280.185237 electronic kinetic : 4062.857554 Coulomb potential : -6133.041078 Madelung : -4829.192305 xc potential : -210.0017125 exchange : -152.1306407 correlation : -6.502913442 total : -3991.488844 Density of states at Fermi energy : 0.1021997294E-10 RMS change in effective potential (target) : 0.1155400228E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 17 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704312988 muffin-tins species 1 atom 1 : 28.54971039 species 1 atom 2 : 28.54971039 species 2 atom 1 : 6.098133118 species 2 atom 2 : 6.098133118 total in muffin-tins : 69.29568701 total : 76.00000000 Energies : Fermi : 0.2276265750 sum of eigenvalues : -2280.185280 electronic kinetic : 4062.857534 Coulomb potential : -6133.041099 Madelung : -4829.192353 xc potential : -210.0017155 exchange : -152.1306430 correlation : -6.502913482 total : -3991.488925 Density of states at Fermi energy : 0.1021997289E-10 RMS change in effective potential (target) : 0.3568082898E-06 ( 0.1000000000E-05) Potential convergence target achieved +--------------------------+ | Iteration number : 18 | +--------------------------+ Charges : core : 40.00000000 valence : 36.00000000 interstitial : 6.704313210 muffin-tins species 1 atom 1 : 28.54971040 species 1 atom 2 : 28.54971040 species 2 atom 1 : 6.098132999 species 2 atom 2 : 6.098132999 total in muffin-tins : 69.29568679 total : 76.00000000 Energies : Fermi : 0.2276265902 sum of eigenvalues : -2280.185288 electronic kinetic : 4062.857527 Coulomb potential : -6133.041100 Madelung : -4829.192352 xc potential : -210.0017153 exchange : -152.1306428 correlation : -6.502913475 total : -3991.488931 Density of states at Fermi energy : 0.1021997292E-10 Forces : species 1 atom 1 : Hellmann-Feynman : 0.00000000 0.00000000 0.00199022 core correction : -0.00000000 0.00000000 -0.00446295 IBS : 0.00000000 0.00000000 0.00603392 total : 0.00000000 0.00000000 0.00356120 total magnitude : 0.00356120 species 1 atom 2 : Hellmann-Feynman : 0.00000000 -0.00000000 0.00199022 core correction : 0.00000000 0.00000000 -0.00446295 IBS : -0.00000000 -0.00000000 0.00603392 total : 0.00000000 -0.00000000 0.00356120 total magnitude : 0.00356120 species 2 atom 1 : Hellmann-Feynman : 0.00000000 0.00000000 -0.00346919 core correction : -0.00000000 0.00000000 0.00211997 IBS : 0.00000000 0.00000000 0.00113971 total : 0.00000000 0.00000000 -0.00020950 total magnitude : 0.00020950 species 2 atom 2 : Hellmann-Feynman : -0.00000000 -0.00000000 -0.00346919 core correction : -0.00000000 0.00000000 0.00211997 IBS : 0.00000000 -0.00000000 0.00113971 total : -0.00000000 0.00000000 -0.00020950 total magnitude : 0.00020950 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Timings (CPU seconds) : Hamiltonian and overlap matrix setup : 8559.89 first-variational secular equation : 17480.95 charge density calculation : 3222.49 potential calculation : 37.62 force calculation : 9957.13 total : -3691.58 +------------------------------------+ | EXCITING version 00.09.014 stopped | +------------------------------------+