+-----------------------------------+ | EXCITING version 0.9.0043 started | +-----------------------------------+ Date (YYYY-MM-DD) : 2005-08-31 Time (hh:mm:ss) : 16:35:04 +------------------------------------------------+ | Ground-state run starting from atomic desities | +------------------------------------------------+ Lattice vectors : 5.351000201 0.0000000000E+00 7.905440976 -2.675500100 4.634102110 7.905440976 -2.675500100 -4.634102110 7.905440976 Reciprocal lattice vectors : 0.7828050921 0.0000000000E+00 0.2649308380 -0.3914025460 0.6779290959 0.2649308380 -0.3914025460 -0.6779290959 0.2649308380 Unit cell volume : 588.0955882 Species : 1, boron parameters loaded from : B.in nuclear charge : -5.000000000 electronic charge : 5.000000000 atomic mass : 19707.24741 muffin-tin radius : 1.450000000 number of radial points in muffin-tin : 285 atomic position (lattice), magnetic field (Cartesian) : 1 0.77917967 0.77917967 0.36899765 0.00000000 0.00000000 0.00000000 2 0.36899765 0.77917967 0.77917967 0.00000000 0.00000000 0.00000000 3 0.77917967 0.36899765 0.77917967 0.00000000 0.00000000 0.00000000 4 0.22082033 0.22082033 0.63100235 0.00000000 0.00000000 0.00000000 5 0.22082033 0.63100235 0.22082033 0.00000000 0.00000000 0.00000000 6 0.63100235 0.22082033 0.22082033 0.00000000 0.00000000 0.00000000 7 0.98989878 0.98989878 0.34579645 0.00000000 0.00000000 0.00000000 8 0.34579645 0.98989878 0.98989878 0.00000000 0.00000000 0.00000000 9 0.98989878 0.34579645 0.98989878 0.00000000 0.00000000 0.00000000 10 0.01010122 0.01010122 0.65420355 0.00000000 0.00000000 0.00000000 11 0.01010122 0.65420355 0.01010122 0.00000000 0.00000000 0.00000000 12 0.65420355 0.01010122 0.01010122 0.00000000 0.00000000 0.00000000 Total number of atoms per unit cell : 12 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 12 Number of crystal symmetries : 12 Inversion symmetry exists k-point grid : 2 2 2 k-point offset : 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 k-point set is reduced with crystal symmetries Total number of k-points : 4 Smallest muffin-tin radius times maximum |G+k| : 6.000000000 Maximum |G+k| for APW functions : 4.137931034 Maximum |G| for potential and density : 12.00000000 G-vector mesh sizes : 40 40 40 Total number of G-vectors : 17149 Maximum angular momentum for APW functions : 8 computing H and O matrix elements : 5 potential and density : 6 Total core charge : 24.00000000 Total valence charge : 36.00000000 Total excess charge : 0.0000000000E+00 Total charge : 60.00000000 Number of empty states : 5 Total number of valence states : 24 Total number of local-orbitals : 48 Exchange-correlation type : 3 Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) 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 | +--------------------------+ Energies : Fermi : 0.2178116455 sum of eigenvalues : -146.9460938 electronic kinetic : 287.9699230 Coulomb potential : -373.9569471 Madelung : -355.9866076 xc potential : -60.95906970 exchange : -42.47473485 correlation : -3.858327114 total : -301.3282201 Density of states at Fermi energy : 0.3907471053E-13 Charges : core : 24.00000000 core leakage : 0.9818490362E-02 valence : 36.00000000 interstitial : 20.03893830 muffin-tins species 1 atom 1 : 3.220560903 species 1 atom 2 : 3.220560903 species 1 atom 3 : 3.220560903 species 1 atom 4 : 3.220560903 species 1 atom 5 : 3.220560903 species 1 atom 6 : 3.220560903 species 1 atom 7 : 3.439616047 species 1 atom 8 : 3.439616047 species 1 atom 9 : 3.439616047 species 1 atom 10 : 3.439616047 species 1 atom 11 : 3.439616047 species 1 atom 12 : 3.439616047 total in muffin-tins : 39.96106170 total : 60.00000000 +--------------------------+ | Iteration number : 2 | +--------------------------+ Energies : Fermi : 0.2276835100 sum of eigenvalues : -145.7579599 electronic kinetic : 289.6467790 Coulomb potential : -374.5647382 Madelung : -355.4085752 xc potential : -60.84000075 exchange : -42.38910589 correlation : -3.853696060 total : -299.2869672 Density of states at Fermi energy : 0.3907471062E-13 Charges : core : 24.00000000 core leakage : 0.9864299883E-02 valence : 36.00000000 interstitial : 20.23300189 muffin-tins species 1 atom 1 : 3.242555261 species 1 atom 2 : 3.242555261 species 1 atom 3 : 3.242555261 species 1 atom 4 : 3.242555261 species 1 atom 5 : 3.242555261 species 1 atom 6 : 3.242555261 species 1 atom 7 : 3.385277757 species 1 atom 8 : 3.385277757 species 1 atom 9 : 3.385277757 species 1 atom 10 : 3.385277757 species 1 atom 11 : 3.385277757 species 1 atom 12 : 3.385277757 total in muffin-tins : 39.76699811 total : 60.00000000 RMS change in effective potential (target) : 0.2101216110E-01 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 3 | +--------------------------+ Energies : Fermi : 0.2458881226 sum of eigenvalues : -144.2370294 electronic kinetic : 291.6441171 Coulomb potential : -375.1846237 Madelung : -354.6761955 xc potential : -60.69652281 exchange : -42.28594936 correlation : -3.848083272 total : -296.7584228 Density of states at Fermi energy : 0.3907471086E-13 Charges : core : 24.00000000 core leakage : 0.9923374335E-02 valence : 36.00000000 interstitial : 20.49367482 muffin-tins species 1 atom 1 : 3.253595289 species 1 atom 2 : 3.253595289 species 1 atom 3 : 3.253595289 species 1 atom 4 : 3.253595289 species 1 atom 5 : 3.253595289 species 1 atom 6 : 3.253595289 species 1 atom 7 : 3.330792241 species 1 atom 8 : 3.330792241 species 1 atom 9 : 3.330792241 species 1 atom 10 : 3.330792241 species 1 atom 11 : 3.330792241 species 1 atom 12 : 3.330792241 total in muffin-tins : 39.50632518 total : 60.00000000 RMS change in effective potential (target) : 0.1125389127E-01 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 4 | +--------------------------+ Energies : Fermi : 0.2621115614 sum of eigenvalues : -143.4971398 electronic kinetic : 292.4730763 Coulomb potential : -375.3309048 Madelung : -354.3975462 xc potential : -60.63931128 exchange : -42.24481431 correlation : -3.845847045 total : -295.6805837 Density of states at Fermi energy : 0.3907471048E-13 Charges : core : 24.00000000 core leakage : 0.9946403558E-02 valence : 36.00000000 interstitial : 20.62268447 muffin-tins species 1 atom 1 : 3.234507101 species 1 atom 2 : 3.234507101 species 1 atom 3 : 3.234507101 species 1 atom 4 : 3.234507101 species 1 atom 5 : 3.234507101 species 1 atom 6 : 3.234507101 species 1 atom 7 : 3.328378820 species 1 atom 8 : 3.328378820 species 1 atom 9 : 3.328378820 species 1 atom 10 : 3.328378820 species 1 atom 11 : 3.328378820 species 1 atom 12 : 3.328378820 total in muffin-tins : 39.37731553 total : 60.00000000 RMS change in effective potential (target) : 0.6242340647E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 5 | +--------------------------+ Energies : Fermi : 0.2642150830 sum of eigenvalues : -143.3312563 electronic kinetic : 292.6344934 Coulomb potential : -375.3365918 Madelung : -354.3692358 xc potential : -60.62915792 exchange : -42.23753978 correlation : -3.845418126 total : -295.4859962 Density of states at Fermi energy : 0.3907471049E-13 Charges : core : 24.00000000 core leakage : 0.9940285465E-02 valence : 36.00000000 interstitial : 20.65190190 muffin-tins species 1 atom 1 : 3.237559172 species 1 atom 2 : 3.237559172 species 1 atom 3 : 3.237559172 species 1 atom 4 : 3.237559172 species 1 atom 5 : 3.237559172 species 1 atom 6 : 3.237559172 species 1 atom 7 : 3.320457178 species 1 atom 8 : 3.320457178 species 1 atom 9 : 3.320457178 species 1 atom 10 : 3.320457178 species 1 atom 11 : 3.320457178 species 1 atom 12 : 3.320457178 total in muffin-tins : 39.34809810 total : 60.00000000 RMS change in effective potential (target) : 0.2689077589E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 6 | +--------------------------+ Energies : Fermi : 0.2666425465 sum of eigenvalues : -143.2934402 electronic kinetic : 292.6566323 Coulomb potential : -375.3209172 Madelung : -354.3724628 xc potential : -60.62915533 exchange : -42.23754587 correlation : -3.845408289 total : -295.4592432 Density of states at Fermi energy : 0.3907471077E-13 Charges : core : 24.00000000 core leakage : 0.9931645402E-02 valence : 36.00000000 interstitial : 20.65367934 muffin-tins species 1 atom 1 : 3.233493017 species 1 atom 2 : 3.233493017 species 1 atom 3 : 3.233493017 species 1 atom 4 : 3.233493017 species 1 atom 5 : 3.233493017 species 1 atom 6 : 3.233493017 species 1 atom 7 : 3.324227094 species 1 atom 8 : 3.324227094 species 1 atom 9 : 3.324227094 species 1 atom 10 : 3.324227094 species 1 atom 11 : 3.324227094 species 1 atom 12 : 3.324227094 total in muffin-tins : 39.34632066 total : 60.00000000 RMS change in effective potential (target) : 0.7970048889E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 7 | +--------------------------+ Energies : Fermi : 0.2663864190 sum of eigenvalues : -143.2944886 electronic kinetic : 292.6612826 Coulomb potential : -375.3261095 Madelung : -354.3771034 xc potential : -60.62966172 exchange : -42.23791934 correlation : -3.845416412 total : -295.4622113 Density of states at Fermi energy : 0.3907471065E-13 Charges : core : 24.00000000 core leakage : 0.9931305788E-02 valence : 36.00000000 interstitial : 20.65248282 muffin-tins species 1 atom 1 : 3.234366236 species 1 atom 2 : 3.234366236 species 1 atom 3 : 3.234366236 species 1 atom 4 : 3.234366236 species 1 atom 5 : 3.234366236 species 1 atom 6 : 3.234366236 species 1 atom 7 : 3.323553295 species 1 atom 8 : 3.323553295 species 1 atom 9 : 3.323553295 species 1 atom 10 : 3.323553295 species 1 atom 11 : 3.323553295 species 1 atom 12 : 3.323553295 total in muffin-tins : 39.34751718 total : 60.00000000 RMS change in effective potential (target) : 0.3772891422E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 8 | +--------------------------+ Energies : Fermi : 0.2661904196 sum of eigenvalues : -143.2991925 electronic kinetic : 292.6653101 Coulomb potential : -375.3343075 Madelung : -354.3807655 xc potential : -60.63019511 exchange : -42.23831356 correlation : -3.845423926 total : -295.4663466 Density of states at Fermi energy : 0.3907471099E-13 Charges : core : 24.00000000 core leakage : 0.9931132808E-02 valence : 36.00000000 interstitial : 20.65142594 muffin-tins species 1 atom 1 : 3.235061908 species 1 atom 2 : 3.235061908 species 1 atom 3 : 3.235061908 species 1 atom 4 : 3.235061908 species 1 atom 5 : 3.235061908 species 1 atom 6 : 3.235061908 species 1 atom 7 : 3.323033769 species 1 atom 8 : 3.323033769 species 1 atom 9 : 3.323033769 species 1 atom 10 : 3.323033769 species 1 atom 11 : 3.323033769 species 1 atom 12 : 3.323033769 total in muffin-tins : 39.34857406 total : 60.00000000 RMS change in effective potential (target) : 0.2934159621E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 9 | +--------------------------+ Energies : Fermi : 0.2661457141 sum of eigenvalues : -143.3046526 electronic kinetic : 292.6643404 Coulomb potential : -375.3381988 Madelung : -354.3843989 xc potential : -60.63079418 exchange : -42.23875127 correlation : -3.845438660 total : -295.4733479 Density of states at Fermi energy : 0.3907471053E-13 Charges : core : 24.00000000 core leakage : 0.9930911979E-02 valence : 36.00000000 interstitial : 20.65035988 muffin-tins species 1 atom 1 : 3.235165756 species 1 atom 2 : 3.235165756 species 1 atom 3 : 3.235165756 species 1 atom 4 : 3.235165756 species 1 atom 5 : 3.235165756 species 1 atom 6 : 3.235165756 species 1 atom 7 : 3.323107596 species 1 atom 8 : 3.323107596 species 1 atom 9 : 3.323107596 species 1 atom 10 : 3.323107596 species 1 atom 11 : 3.323107596 species 1 atom 12 : 3.323107596 total in muffin-tins : 39.34964012 total : 60.00000000 RMS change in effective potential (target) : 0.1156507028E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 10 | +--------------------------+ Energies : Fermi : 0.2661169817 sum of eigenvalues : -143.3072163 electronic kinetic : 292.6632219 Coulomb potential : -375.3393344 Madelung : -354.3862950 xc potential : -60.63110386 exchange : -42.23897681 correlation : -3.845447172 total : -295.4771643 Density of states at Fermi energy : 0.3907471062E-13 Charges : core : 24.00000000 core leakage : 0.9931073384E-02 valence : 36.00000000 interstitial : 20.64978698 muffin-tins species 1 atom 1 : 3.235188849 species 1 atom 2 : 3.235188849 species 1 atom 3 : 3.235188849 species 1 atom 4 : 3.235188849 species 1 atom 5 : 3.235188849 species 1 atom 6 : 3.235188849 species 1 atom 7 : 3.323179988 species 1 atom 8 : 3.323179988 species 1 atom 9 : 3.323179988 species 1 atom 10 : 3.323179988 species 1 atom 11 : 3.323179988 species 1 atom 12 : 3.323179988 total in muffin-tins : 39.35021302 total : 60.00000000 RMS change in effective potential (target) : 0.5556000311E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 11 | +--------------------------+ Energies : Fermi : 0.2661106335 sum of eigenvalues : -143.3072293 electronic kinetic : 292.6638843 Coulomb potential : -375.3399597 Madelung : -354.3866944 xc potential : -60.63115393 exchange : -42.23901378 correlation : -3.845447915 total : -295.4772516 Density of states at Fermi energy : 0.3907471065E-13 Charges : core : 24.00000000 core leakage : 0.9931327511E-02 valence : 36.00000000 interstitial : 20.64971036 muffin-tins species 1 atom 1 : 3.235199202 species 1 atom 2 : 3.235199202 species 1 atom 3 : 3.235199202 species 1 atom 4 : 3.235199202 species 1 atom 5 : 3.235199202 species 1 atom 6 : 3.235199202 species 1 atom 7 : 3.323182405 species 1 atom 8 : 3.323182405 species 1 atom 9 : 3.323182405 species 1 atom 10 : 3.323182405 species 1 atom 11 : 3.323182405 species 1 atom 12 : 3.323182405 total in muffin-tins : 39.35028964 total : 60.00000000 RMS change in effective potential (target) : 0.2007674997E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 12 | +--------------------------+ Energies : Fermi : 0.2661158385 sum of eigenvalues : -143.3068376 electronic kinetic : 292.6642091 Coulomb potential : -375.3399043 Madelung : -354.3866715 xc potential : -60.63114233 exchange : -42.23900542 correlation : -3.845447485 total : -295.4768675 Density of states at Fermi energy : 0.3907471077E-13 Charges : core : 24.00000000 core leakage : 0.9931419326E-02 valence : 36.00000000 interstitial : 20.64976423 muffin-tins species 1 atom 1 : 3.235191218 species 1 atom 2 : 3.235191218 species 1 atom 3 : 3.235191218 species 1 atom 4 : 3.235191218 species 1 atom 5 : 3.235191218 species 1 atom 6 : 3.235191218 species 1 atom 7 : 3.323181411 species 1 atom 8 : 3.323181411 species 1 atom 9 : 3.323181411 species 1 atom 10 : 3.323181411 species 1 atom 11 : 3.323181411 species 1 atom 12 : 3.323181411 total in muffin-tins : 39.35023577 total : 60.00000000 RMS change in effective potential (target) : 0.1264657085E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 13 | +--------------------------+ Energies : Fermi : 0.2661133086 sum of eigenvalues : -143.3067068 electronic kinetic : 292.6643271 Coulomb potential : -375.3399140 Madelung : -354.3865473 xc potential : -60.63111991 exchange : -42.23898921 correlation : -3.845446734 total : -295.4766131 Density of states at Fermi energy : 0.3907471060E-13 Charges : core : 24.00000000 core leakage : 0.9931434007E-02 valence : 36.00000000 interstitial : 20.64980286 muffin-tins species 1 atom 1 : 3.235203394 species 1 atom 2 : 3.235203394 species 1 atom 3 : 3.235203394 species 1 atom 4 : 3.235203394 species 1 atom 5 : 3.235203394 species 1 atom 6 : 3.235203394 species 1 atom 7 : 3.323162796 species 1 atom 8 : 3.323162796 species 1 atom 9 : 3.323162796 species 1 atom 10 : 3.323162796 species 1 atom 11 : 3.323162796 species 1 atom 12 : 3.323162796 total in muffin-tins : 39.35019714 total : 60.00000000 RMS change in effective potential (target) : 0.2719033805E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 14 | +--------------------------+ Energies : Fermi : 0.2661153766 sum of eigenvalues : -143.3066624 electronic kinetic : 292.6643501 Coulomb potential : -375.3398919 Madelung : -354.3865457 xc potential : -60.63112072 exchange : -42.23898975 correlation : -3.845446804 total : -295.4765780 Density of states at Fermi energy : 0.3907471046E-13 Charges : core : 24.00000000 core leakage : 0.9931458306E-02 valence : 36.00000000 interstitial : 20.64979776 muffin-tins species 1 atom 1 : 3.235197358 species 1 atom 2 : 3.235197358 species 1 atom 3 : 3.235197358 species 1 atom 4 : 3.235197358 species 1 atom 5 : 3.235197358 species 1 atom 6 : 3.235197358 species 1 atom 7 : 3.323169682 species 1 atom 8 : 3.323169682 species 1 atom 9 : 3.323169682 species 1 atom 10 : 3.323169682 species 1 atom 11 : 3.323169682 species 1 atom 12 : 3.323169682 total in muffin-tins : 39.35020224 total : 60.00000000 RMS change in effective potential (target) : 0.2583765819E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 15 | +--------------------------+ Energies : Fermi : 0.2661159174 sum of eigenvalues : -143.3066810 electronic kinetic : 292.6643090 Coulomb potential : -375.3398685 Madelung : -354.3865425 xc potential : -60.63112140 exchange : -42.23899022 correlation : -3.845446856 total : -295.4766049 Density of states at Fermi energy : 0.3907471066E-13 Charges : core : 24.00000000 core leakage : 0.9931449270E-02 valence : 36.00000000 interstitial : 20.64979665 muffin-tins species 1 atom 1 : 3.235195508 species 1 atom 2 : 3.235195508 species 1 atom 3 : 3.235195508 species 1 atom 4 : 3.235195508 species 1 atom 5 : 3.235195508 species 1 atom 6 : 3.235195508 species 1 atom 7 : 3.323171718 species 1 atom 8 : 3.323171718 species 1 atom 9 : 3.323171718 species 1 atom 10 : 3.323171718 species 1 atom 11 : 3.323171718 species 1 atom 12 : 3.323171718 total in muffin-tins : 39.35020335 total : 60.00000000 RMS change in effective potential (target) : 0.1031825215E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 16 | +--------------------------+ Energies : Fermi : 0.2661158601 sum of eigenvalues : -143.3067003 electronic kinetic : 292.6642863 Coulomb potential : -375.3398646 Madelung : -354.3865431 xc potential : -60.63112192 exchange : -42.23899060 correlation : -3.845446875 total : -295.4766266 Density of states at Fermi energy : 0.3907471057E-13 Charges : core : 24.00000000 core leakage : 0.9931438253E-02 valence : 36.00000000 interstitial : 20.64979738 muffin-tins species 1 atom 1 : 3.235195614 species 1 atom 2 : 3.235195614 species 1 atom 3 : 3.235195614 species 1 atom 4 : 3.235195614 species 1 atom 5 : 3.235195614 species 1 atom 6 : 3.235195614 species 1 atom 7 : 3.323171490 species 1 atom 8 : 3.323171490 species 1 atom 9 : 3.323171490 species 1 atom 10 : 3.323171490 species 1 atom 11 : 3.323171490 species 1 atom 12 : 3.323171490 total in muffin-tins : 39.35020262 total : 60.00000000 RMS change in effective potential (target) : 0.5635487743E-06 ( 0.1000000000E-05) Potential convergence target achieved +--------------------------+ | Iteration number : 17 | +--------------------------+ Energies : Fermi : 0.2661158631 sum of eigenvalues : -143.3067181 electronic kinetic : 292.6642714 Coulomb potential : -375.3398672 Madelung : -354.3865445 xc potential : -60.63112237 exchange : -42.23899093 correlation : -3.845446881 total : -295.4766444 Density of states at Fermi energy : 0.3907471050E-13 Charges : core : 24.00000000 core leakage : 0.9931427979E-02 valence : 36.00000000 interstitial : 20.64979852 muffin-tins species 1 atom 1 : 3.235195610 species 1 atom 2 : 3.235195610 species 1 atom 3 : 3.235195610 species 1 atom 4 : 3.235195610 species 1 atom 5 : 3.235195610 species 1 atom 6 : 3.235195610 species 1 atom 7 : 3.323171303 species 1 atom 8 : 3.323171303 species 1 atom 9 : 3.323171303 species 1 atom 10 : 3.323171303 species 1 atom 11 : 3.323171303 species 1 atom 12 : 3.323171303 total in muffin-tins : 39.35020148 total : 60.00000000 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Timings (CPU seconds) : initialisation : 5.03 Hamiltonian and overlap matrix setup : 1307.03 first-variational secular equation : 1291.88 charge density calculation : 109.17 potential calculation : 74.71 total : 2782.79 +-----------------------------------+ | EXCITING version 0.9.0043 stopped | +-----------------------------------+