================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 12:14:43 -0400 UTC ================================================================= Initial Run - starting from atomic potentials Grid data: ---------- Periodic boundary conditions! Dimensions of the box [bohr] : 24.3723289183 24.3723289183 24.3723289183 User-provided grid spacing is 0.566918 bohrs WARNING: grid spacing may be rescaled below!! Grid points are shifted from origin! shift vector = 0.5000 0.5000 0.5000 [units of grid spacing] Finite-difference expansion of order 12 Eigenvalue data: ---------------- Number of states: 81 Net cluster charge: 0.000 Fermi temperature = 80.0 [K] Self-consistency data: ---------------------- Max number of iterations is 50 Using ARPACK (implicitly restarted Arnoldi eigensolver) Self-consistency convergence criterion is 0.00020 Ry Diagonalization tolerance is 0.10000E-03 Tolerance in initial diagonalization 100.000 Buffer size in subspace is 1 Mixer data: ----------- Anderson mixer Initial Jacobian: 0.300 Mixing memory is 4 Atom data: ---------- Total # of atom types is 1 Atom coordinates input in lattice vector units There are 54 H atoms and their initial coordinates are: x [bohr] y [bohr] z [bohr] movable? 0.000000000 0.000000000 0.000000000 1 8.124109639 0.000000000 0.000000000 1 16.248219279 0.000000000 0.000000000 1 0.000000000 8.124109639 0.000000000 1 8.124109639 8.124109639 0.000000000 1 16.248219279 8.124109639 0.000000000 1 0.000000000 16.248219279 0.000000000 1 8.124109639 16.248219279 0.000000000 1 16.248219279 16.248219279 0.000000000 1 0.000000000 0.000000000 8.124109639 1 8.124109639 0.000000000 8.124109639 1 16.248219279 0.000000000 8.124109639 1 0.000000000 8.124109639 8.124109639 1 8.124109639 8.124109639 8.124109639 1 16.248219279 8.124109639 8.124109639 1 0.000000000 16.248219279 8.124109639 1 8.124109639 16.248219279 8.124109639 1 16.248219279 16.248219279 8.124109639 1 0.000000000 0.000000000 16.248219279 1 8.124109639 0.000000000 16.248219279 1 16.248219279 0.000000000 16.248219279 1 0.000000000 8.124109639 16.248219279 1 8.124109639 8.124109639 16.248219279 1 16.248219279 8.124109639 16.248219279 1 0.000000000 16.248219279 16.248219279 1 8.124109639 16.248219279 16.248219279 1 16.248219279 16.248219279 16.248219279 1 4.062054820 4.062054820 4.062054820 1 12.186164459 4.062054820 4.062054820 1 20.310274099 4.062054820 4.062054820 1 4.062054820 12.186164459 4.062054820 1 12.186164459 12.186164459 4.062054820 1 20.310274099 12.186164459 4.062054820 1 4.062054820 20.310274099 4.062054820 1 12.186164459 20.310274099 4.062054820 1 20.310274099 20.310274099 4.062054820 1 4.062054820 4.062054820 12.186164459 1 12.186164459 4.062054820 12.186164459 1 20.310274099 4.062054820 12.186164459 1 4.062054820 12.186164459 12.186164459 1 12.186164459 12.186164459 12.186164459 1 20.310274099 12.186164459 12.186164459 1 4.062054820 20.310274099 12.186164459 1 12.186164459 20.310274099 12.186164459 1 20.310274099 20.310274099 12.186164459 1 4.062054820 4.062054820 20.310274099 1 12.186164459 4.062054820 20.310274099 1 20.310274099 4.062054820 20.310274099 1 4.062054820 12.186164459 20.310274099 1 12.186164459 12.186164459 20.310274099 1 20.310274099 12.186164459 20.310274099 1 4.062054820 20.310274099 20.310274099 1 12.186164459 20.310274099 20.310274099 1 20.310274099 20.310274099 20.310274099 1 Total number of atoms = 54 Correlation data: ----------------- Exchange-Correlation functional is ca LDA, Ceperley-Alder, Perdew-Zunger parametrization Other input data: ----------------- Spin-polarized computation! Using new (r*V_ps) interpolation of pseudopot. ! No eigenvalue output File! OutEvFlag = 0 No minimization! No molecular dynamics! No polarizability! Pseudopotential messages ------------------------ Pseudopotential file for atom type 1 is H_POTRE.DAT H ca nrl nc ATM3 30-JUN- 4 Troullier-Martins 1s 1.00 r= 1.99/ ion charge = 1.000 logarithmic parameters of pseudopot. radial grid r(i) = a*[Exp(b(i-1)) - 1)] H : a = 0.247875E-02 b = 0.100000E-01 nr = 1079 NOTICE: No Core-Correction ! Occupancy of orbitals : 1.000 # of pseudopot= 1, Local component is l = 0, Core radius= 1.99 Using order 18 for calculating dV/dr in pseudo Normalization check and Kleinman-Bylander Integral s p d H Normalization 1.00001673 H K-B Integral -1.76269563 Performing Fourier transform of pseudopotentials: H nql= 742 delq= 0.015 Symmetry Properties: -------------------- The space group of the crystal is symmorphic (this usually means that symmetry operations do not involve rotations and translations simultaneously) Operation number: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 C2 3 -1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 C2 4 -1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 0 0 -1 1 0 0 0 -1 0 0.00000 0.00000 0.00000 C3 7 0 0 -1 -1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 8 0 0 1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 0 -1 0 0 0 -1 1 0 0 0.00000 0.00000 0.00000 C3 11 0 1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 C3 12 0 -1 0 0 0 1 -1 0 0 0.00000 0.00000 0.00000 C3 13 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 14 0 1 0 -1 0 0 0 0 1 0.00000 0.00000 0.00000 C4 15 0 -1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 C4 16 0 1 0 1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 17 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 C2 19 1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 C4 20 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 C4 21 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 22 0 0 1 0 1 0 -1 0 0 0.00000 0.00000 0.00000 C4 23 0 0 1 0 -1 0 1 0 0 0.00000 0.00000 0.00000 C2 24 0 0 -1 0 1 0 1 0 0 0.00000 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 -1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 IC2 27 1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 IC2 28 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 0 0 1 -1 0 0 0 1 0 0.00000 0.00000 0.00000 IC3 31 0 0 1 1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 32 0 0 -1 1 0 0 0 1 0 0.00000 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 0 1 0 0 0 1 -1 0 0 0.00000 0.00000 0.00000 IC3 35 0 -1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 IC3 36 0 1 0 0 0 -1 1 0 0 0.00000 0.00000 0.00000 IC3 37 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 38 0 -1 0 1 0 0 0 0 -1 0.00000 0.00000 0.00000 IC4 39 0 1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 IC4 40 0 -1 0 -1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 41 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 IC2 43 -1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 IC4 44 -1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 IC4 45 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 46 0 0 -1 0 -1 0 1 0 0 0.00000 0.00000 0.00000 IC4 47 0 0 -1 0 1 0 -1 0 0 0.00000 0.00000 0.00000 IC2 48 0 0 1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 IC4 Found Abelian subgroup D_2h with 8 symmetry operations Character table : ------------------------------------------------------------ Representation | E C2 C2 C2 IE IC2 IC2 IC2 Ag 1 | 1 1 1 1 1 1 1 1 B1g 2 | 1 1 -1 -1 1 1 -1 -1 B2g 3 | 1 -1 1 -1 1 -1 1 -1 B3g 4 | 1 -1 -1 1 1 -1 -1 1 Au 5 | 1 1 1 1 -1 -1 -1 -1 B1u 6 | 1 1 -1 -1 -1 -1 1 1 B2u 7 | 1 -1 1 -1 -1 1 -1 1 B3u 8 | 1 -1 -1 1 -1 1 1 -1 ------------------------------------------------------------ Operation number: 1 2 3 4 25 26 27 28 Reciprocal Space Data: ---------------------- 79507 g-vectors are set up in 2024 stars - kmax = 21 21 21 Input grid spacing: 0.567 bohr Final grid spacings: 0.580 0.580 0.580 bohr Number of grid points along each direction: 42 42 42 Setup messages: --------------- The Hamiltonian matrix size is 74088 reduced size is 9261 maximum distance between grid points and their images is 0.000 [bohr] There are 36 laplacian-related non-diagonal elements per row pbc shift indices = -21 -21 -21 pbc shift [latt. vect. units] = -0.4881 -0.4881 -0.4881 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 160 Sizes of all non-local blocks 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 160 Memory usage: ------------- estimated memory usage (no MPI) : 30.70 MB in fft for local potential n = 42 42 42 max and min of potential 0.0886 -1.5798 complex potential: max value: 0.9489E-01 total electrons from atomic density is 54.00492 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.8029E-01 0.1658E-03 up Max and min values of charge density [e/bohr^3] 0.4460E-01 0.1658E-03 dn Hartree potential time [sec]: 0.13 Setup time [sec] : 17.99 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 385 498 515 515 388 577 616 626 total = 4120 Number of converged eigen-pairs per representation: 13 11 11 13 11 13 13 13 total = 98 Number of matrix-vector multiplications: 722 0 0 540 0 482 522 514 total = 2780 Number of converged eigen-pairs per representation: 16 11 11 13 11 16 16 16 total = 110 Number of matrix-vector multiplications: 695 0 0 0 0 505 517 469 total = 2186 Number of converged eigen-pairs per representation: 20 11 11 13 11 16 16 16 total = 114 Number of matrix-vector multiplications: 641 0 0 0 0 0 0 0 total = 641 Number of converged eigen-pairs per representation: 25 11 11 13 11 16 16 16 total = 119 Number of matrix-vector multiplications: 601 0 0 0 0 0 0 0 total = 601 Diagonalization time [sec] : 137.70 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 398 499 509 532 374 571 584 615 total = 4082 Number of converged eigen-pairs per representation: 13 11 11 13 11 13 13 13 total = 98 Number of matrix-vector multiplications: 588 0 0 523 0 503 492 514 total = 2620 Number of converged eigen-pairs per representation: 16 11 11 13 11 16 16 16 total = 110 Number of matrix-vector multiplications: 750 0 0 0 0 516 514 516 total = 2296 Number of converged eigen-pairs per representation: 20 11 11 13 11 16 16 16 total = 114 Number of matrix-vector multiplications: 644 0 0 0 0 0 0 0 total = 644 Number of converged eigen-pairs per representation: 25 11 11 13 11 16 16 16 total = 119 Number of matrix-vector multiplications: 628 0 0 0 0 0 0 0 total = 628 Diagonalization time [sec] : 136.56 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1079 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2343526117 -3.1885547637 1.0000 1 2 -0.2054324978 -2.7950734780 1.0000 8 3 -0.2054324978 -2.7950734780 1.0000 6 4 -0.2054324978 -2.7950734780 1.0000 7 5 -0.2017499372 -2.7449692955 1.0000 1 6 -0.1958114969 -2.6641720649 1.0000 1 7 -0.1958114969 -2.6641720649 1.0000 1 8 -0.1851135594 -2.5186180671 1.0000 3 9 -0.1851135594 -2.5186180671 1.0000 4 10 -0.1851135594 -2.5186180671 1.0000 2 11 -0.1793376371 -2.4400320233 1.0000 6 12 -0.1793376371 -2.4400320233 1.0000 8 13 -0.1793376371 -2.4400320233 1.0000 7 14 -0.1771498240 -2.4102650755 1.0000 1 15 -0.1760643060 -2.3954957342 1.0000 7 16 -0.1760643060 -2.3954957342 1.0000 8 17 -0.1760643060 -2.3954957342 1.0000 6 18 -0.1758987399 -2.3932430751 1.0000 1 19 -0.1758987399 -2.3932430751 1.0000 1 20 -0.1704828542 -2.3195556177 1.0000 5 21 -0.1645225837 -2.2384613692 1.0000 3 22 -0.1645225837 -2.2384613692 1.0000 2 23 -0.1645225837 -2.2384613692 1.0000 4 24 -0.1633614462 -2.2226631650 1.0000 8 25 -0.1633614462 -2.2226631650 1.0000 6 26 -0.1633614462 -2.2226631650 1.0000 7 27 -0.1627980791 -2.2149981050 1.0000 1 28 -0.1538929509 -2.0938367118 1.0000 3 29 -0.1538929509 -2.0938367118 1.0000 4 30 -0.1538929509 -2.0938367118 1.0000 2 31 -0.1527584932 -2.0784015072 1.0000 5 32 -0.1519895157 -2.0679389534 1.0000 8 33 -0.1519895157 -2.0679389534 1.0000 6 34 -0.1519895157 -2.0679389534 1.0000 7 35 -0.1454780206 -1.9793448525 1.0000 1 36 -0.1035005571 -1.4082078801 0.0002 1 37 -0.1035005571 -1.4082078800 0.0002 1 38 -0.1026521595 -1.3966647512 0.0000 8 39 -0.1026521595 -1.3966647512 0.0000 6 40 -0.1026521595 -1.3966647512 0.0000 7 41 -0.1020241751 -1.3881205213 0.0000 1 42 -0.1018030092 -1.3851113820 0.0000 7 43 -0.1018030092 -1.3851113820 0.0000 8 44 -0.1018030092 -1.3851113820 0.0000 6 45 -0.1016432258 -1.3829374019 0.0000 1 46 -0.1016432258 -1.3829374018 0.0000 1 47 -0.0958898231 -1.3046577548 0.0000 4 48 -0.0958898231 -1.3046577548 0.0000 3 49 -0.0958898231 -1.3046577548 0.0000 2 50 -0.0940046715 -1.2790087590 0.0000 7 51 -0.0940046715 -1.2790087590 0.0000 8 52 -0.0940046715 -1.2790087590 0.0000 6 53 -0.0933629113 -1.2702770991 0.0000 1 54 -0.0855524645 -1.1640097214 0.0000 1 55 0.3956733139 5.3834519748 0.0000 7 56 0.3956733139 5.3834519748 0.0000 6 57 0.3956733139 5.3834519748 0.0000 8 58 0.3958985487 5.3865164738 0.0000 6 59 0.3958985487 5.3865164738 0.0000 7 60 0.3958985487 5.3865164745 0.0000 8 61 0.3959408338 5.3870917968 0.0000 1 62 0.3962508909 5.3913103718 0.0000 3 63 0.3962508909 5.3913103718 0.0000 2 64 0.3962508909 5.3913103718 0.0000 4 65 0.3969202092 5.4004169819 0.0000 1 66 0.4047178298 5.5065098493 0.0000 3 67 0.4047178298 5.5065098493 0.0000 2 68 0.4047178298 5.5065098493 0.0000 4 69 0.4058604804 5.5220565239 0.0000 7 70 0.4058604804 5.5220565239 0.0000 6 71 0.4058604804 5.5220565244 0.0000 8 72 0.4074931626 5.5442704716 0.0000 1 73 0.4090917536 5.5660205806 0.0000 5 74 0.4094853212 5.5713753828 0.0000 7 75 0.4094853212 5.5713753828 0.0000 6 76 0.4094853212 5.5713753828 0.0000 8 77 0.4100157726 5.5785925988 0.0000 1 78 0.4124694432 5.6119767497 0.0000 2 79 0.4124694432 5.6119767497 0.0000 3 80 0.4124694432 5.6119767497 0.0000 4 81 0.4133086928 5.6233954129 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1764672104 -2.4009775715 1.0000 1 2 -0.1486816969 -2.0229334316 1.0000 1 3 -0.1486816969 -2.0229334316 1.0000 1 4 -0.1405638792 -1.9124840273 1.0000 6 5 -0.1405638792 -1.9124840273 1.0000 7 6 -0.1405638792 -1.9124840273 1.0000 8 7 -0.1362659952 -1.8540078773 1.0000 1 8 -0.1256235640 -1.7092090865 1.0000 6 9 -0.1256235640 -1.7092090865 1.0000 8 10 -0.1256235640 -1.7092090865 1.0000 7 11 -0.1254848905 -1.7073223231 1.0000 1 12 -0.1254848905 -1.7073223231 1.0000 1 13 -0.1160581109 -1.5790634452 1.0000 4 14 -0.1160581109 -1.5790634452 1.0000 2 15 -0.1160581109 -1.5790634452 1.0000 3 16 -0.1131581443 -1.5396070799 1.0000 6 17 -0.1131581443 -1.5396070799 1.0000 7 18 -0.1131581443 -1.5396070799 1.0000 8 19 -0.1118376070 -1.5216401128 0.9996 1 20 -0.0833638388 -1.1342317174 0.0000 1 21 -0.0643361313 -0.8753445347 0.0000 6 22 -0.0643361313 -0.8753445347 0.0000 7 23 -0.0643361313 -0.8753445347 0.0000 8 24 -0.0435710531 -0.5928190343 0.0000 2 25 -0.0435710531 -0.5928190343 0.0000 3 26 -0.0435710531 -0.5928190343 0.0000 4 27 -0.0242100263 -0.3293967753 0.0000 1 28 -0.0242100263 -0.3293967753 0.0000 1 29 -0.0228082853 -0.3103249684 0.0000 5 30 -0.0205835121 -0.2800551495 0.0000 6 31 -0.0205835121 -0.2800551495 0.0000 7 32 -0.0205835121 -0.2800551495 0.0000 8 33 -0.0202403906 -0.2753867065 0.0000 1 34 -0.0189036863 -0.2571997746 0.0000 6 35 -0.0189036863 -0.2571997746 0.0000 7 36 -0.0189036863 -0.2571997746 0.0000 8 37 -0.0187883886 -0.2556310580 0.0000 1 38 -0.0187883886 -0.2556310580 0.0000 1 39 -0.0136233130 -0.1853560719 0.0000 1 40 -0.0080794227 -0.1099270089 0.0000 2 41 -0.0080794227 -0.1099270089 0.0000 4 42 -0.0080794227 -0.1099270089 0.0000 3 43 -0.0059443987 -0.0808783001 0.0000 7 44 -0.0059443987 -0.0808783001 0.0000 8 45 -0.0059443987 -0.0808783001 0.0000 6 46 -0.0048856424 -0.0664730733 0.0000 1 47 0.0063327737 0.0861624528 0.0000 4 48 0.0063327737 0.0861624528 0.0000 2 49 0.0063327737 0.0861624528 0.0000 3 50 0.0075173333 0.1022793340 0.0000 8 51 0.0075173333 0.1022793340 0.0000 6 52 0.0075173333 0.1022793340 0.0000 7 53 0.0093891160 0.1277464348 0.0000 5 54 0.0308294439 0.4194592478 0.0000 1 55 0.3898348715 5.3040152947 0.0000 1 56 0.3906692572 5.3153677793 0.0000 3 57 0.3906692572 5.3153677793 0.0000 2 58 0.3906692572 5.3153677793 0.0000 4 59 0.3910147179 5.3200680488 0.0000 6 60 0.3910147179 5.3200680488 0.0000 7 61 0.3910147179 5.3200680488 0.0000 8 62 0.3910507259 5.3205579663 0.0000 1 63 0.3913116071 5.3241074645 0.0000 6 64 0.3913116071 5.3241074645 0.0000 8 65 0.3913116071 5.3241074645 0.0000 7 66 0.4181983229 5.6899227416 0.0000 1 67 0.4183558703 5.6920663007 0.0000 6 68 0.4183558703 5.6920663007 0.0000 8 69 0.4183558703 5.6920663007 0.0000 7 70 0.4190876461 5.7020226947 0.0000 3 71 0.4190876461 5.7020226947 0.0000 2 72 0.4190876461 5.7020226947 0.0000 4 73 0.4199340459 5.7135386411 0.0000 1 74 0.4205410071 5.7217968339 0.0000 6 75 0.4205410071 5.7217968339 0.0000 8 76 0.4205410071 5.7217968339 0.0000 7 77 0.4233347240 5.7598075881 0.0000 1 78 0.4258249252 5.7936887675 0.0000 6 79 0.4258249252 5.7936887675 0.0000 8 80 0.4258249252 5.7936887675 0.0000 7 81 0.4270421084 5.8102495181 0.0000 5 Max and min values of charge density [e/bohr^3] 0.9729E-01 0.1105E-03 up Max and min values of charge density [e/bohr^3] 0.8024E-01 0.2357E-04 dn Hartree potential time [sec]: 0.67 Eigenvalue Energy = -8.58644450 [Ry] Hartree Energy = 9.12500202 [Ry] Integral_{Vxc*rho} = -20.18478002 [Ry] Exc = Integral{eps_xc*rho} = -27.61106256 [Ry] Electron-Ion energy = -50.25174130 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.80815805 [eV] Total Energy = -51.12504384 [Ry] Energy/atom = -12.88142817 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.2951490108 0.0299625896 0- 1 dn SRE of pot. & charge weighted pot = 2.0037274739 0.1151938727 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 567 323 330 320 170 510 499 529 total = 3248 Diagonalization time [sec] : 41.06 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 590 298 298 292 223 519 508 576 total = 3304 Diagonalization time [sec] : 42.22 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1092 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2335514144 -3.1776538339 1.0000 1 2 -0.2065390698 -2.8101292760 1.0000 7 3 -0.2065390698 -2.8101292760 1.0000 8 4 -0.2065390698 -2.8101292760 1.0000 6 5 -0.2008798294 -2.7331307830 1.0000 1 6 -0.1962665151 -2.6703629510 1.0000 1 7 -0.1962665151 -2.6703629510 1.0000 1 8 -0.1871285266 -2.5460333076 1.0000 3 9 -0.1871285266 -2.5460333076 1.0000 2 10 -0.1871285266 -2.5460333076 1.0000 4 11 -0.1816920634 -2.4720658765 1.0000 7 12 -0.1816920634 -2.4720658765 1.0000 8 13 -0.1816920634 -2.4720658765 1.0000 6 14 -0.1793581449 -2.4403110476 1.0000 8 15 -0.1793581449 -2.4403110476 1.0000 6 16 -0.1793581449 -2.4403110476 1.0000 7 17 -0.1782791159 -2.4256299957 1.0000 1 18 -0.1779462981 -2.4211017422 1.0000 1 19 -0.1779462981 -2.4211017422 1.0000 1 20 -0.1727540111 -2.3504565239 1.0000 5 21 -0.1686065831 -2.2940274480 1.0000 3 22 -0.1686065831 -2.2940274480 1.0000 2 23 -0.1686065831 -2.2940274480 1.0000 4 24 -0.1669429730 -2.2713927025 1.0000 7 25 -0.1669429730 -2.2713927025 1.0000 8 26 -0.1669429730 -2.2713927024 1.0000 6 27 -0.1640423837 -2.2319278637 1.0000 1 28 -0.1547074908 -2.1049191790 1.0000 3 29 -0.1547074908 -2.1049191790 1.0000 2 30 -0.1547074908 -2.1049191790 1.0000 4 31 -0.1534365114 -2.0876264863 1.0000 5 32 -0.1522070792 -2.0708990782 1.0000 7 33 -0.1522070792 -2.0708990781 1.0000 8 34 -0.1522070792 -2.0708990781 1.0000 6 35 -0.1428786348 -1.9439781291 1.0000 1 36 -0.0777299078 -1.0575775790 0.0000 1 37 -0.0777299078 -1.0575775790 0.0000 1 38 -0.0742118755 -1.0097119352 0.0000 6 39 -0.0742118755 -1.0097119352 0.0000 7 40 -0.0742118755 -1.0097119352 0.0000 8 41 -0.0736955798 -1.0026873191 0.0000 6 42 -0.0736955798 -1.0026873191 0.0000 8 43 -0.0736955798 -1.0026873191 0.0000 7 44 -0.0693958544 -0.9441861159 0.0000 1 45 -0.0668663847 -0.9097706568 0.0000 1 46 -0.0668663847 -0.9097706567 0.0000 1 47 -0.0662119171 -0.9008661017 0.0000 3 48 -0.0662119171 -0.9008661017 0.0000 4 49 -0.0662119171 -0.9008661017 0.0000 2 50 -0.0608523221 -0.8279445237 0.0000 1 51 -0.0580684741 -0.7900680453 0.0000 7 52 -0.0580684741 -0.7900680453 0.0000 6 53 -0.0580684741 -0.7900680453 0.0000 8 54 -0.0551154218 -0.7498894063 0.0000 1 55 0.3950558630 5.3750510605 0.0000 8 56 0.3950558630 5.3750510614 0.0000 6 57 0.3950558632 5.3750510632 0.0000 7 58 0.3951020757 5.3756798222 0.0000 8 59 0.3951020759 5.3756798240 0.0000 6 60 0.3951020760 5.3756798250 0.0000 7 61 0.3953135275 5.3785567922 0.0000 1 62 0.3953168150 5.3786015221 0.0000 4 63 0.3953168150 5.3786015221 0.0000 2 64 0.3953168150 5.3786015221 0.0000 3 65 0.3959950706 5.3878297316 0.0000 1 66 0.4037619310 5.4935040813 0.0000 4 67 0.4037619310 5.4935040813 0.0000 3 68 0.4037619311 5.4935040816 0.0000 2 69 0.4064494980 5.5300705800 0.0000 7 70 0.4064494980 5.5300705800 0.0000 6 71 0.4064494980 5.5300705801 0.0000 8 72 0.4075427621 5.5449453128 0.0000 5 73 0.4091579790 5.5669216312 0.0000 1 74 0.4114206612 5.5977072316 0.0000 6 75 0.4114206612 5.5977072322 0.0000 8 76 0.4114206615 5.5977072369 0.0000 7 77 0.4124824619 5.6121538795 0.0000 1 78 0.4135951164 5.6272924348 0.0000 4 79 0.4135951164 5.6272924349 0.0000 2 80 0.4135951164 5.6272924354 0.0000 3 81 0.4153315114 5.6509174780 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1961424730 -2.6686752595 1.0000 1 2 -0.1756105736 -2.3893223422 1.0000 1 3 -0.1756105736 -2.3893223422 1.0000 1 4 -0.1680180050 -2.2860193728 1.0000 6 5 -0.1680180050 -2.2860193728 1.0000 8 6 -0.1680180050 -2.2860193728 1.0000 7 7 -0.1610917861 -2.1917826234 1.0000 1 8 -0.1585448841 -2.1571299845 1.0000 8 9 -0.1585448841 -2.1571299845 1.0000 6 10 -0.1585448841 -2.1571299845 1.0000 7 11 -0.1538405875 -2.0931242649 1.0000 1 12 -0.1538405875 -2.0931242649 1.0000 1 13 -0.1500339604 -2.0413320581 1.0000 3 14 -0.1500339604 -2.0413320581 1.0000 2 15 -0.1500339604 -2.0413320580 1.0000 4 16 -0.1426605200 -1.9410105036 1.0000 7 17 -0.1426605200 -1.9410105036 1.0000 6 18 -0.1426605200 -1.9410105036 1.0000 8 19 -0.1399277246 -1.9038286353 1.0000 1 20 -0.0666961084 -0.9074539120 0.0000 1 21 -0.0483678446 -0.6580832198 0.0000 7 22 -0.0483678446 -0.6580832198 0.0000 8 23 -0.0483678446 -0.6580832198 0.0000 6 24 -0.0263250759 -0.3581737172 0.0000 3 25 -0.0263250759 -0.3581737172 0.0000 2 26 -0.0263250759 -0.3581737171 0.0000 4 27 -0.0157627008 -0.2144641551 0.0000 1 28 -0.0157627008 -0.2144641551 0.0000 1 29 -0.0119558645 -0.1626691011 0.0000 1 30 -0.0102781578 -0.1398425590 0.0000 7 31 -0.0102781578 -0.1398425590 0.0000 8 32 -0.0102781578 -0.1398425590 0.0000 6 33 -0.0073876492 -0.1005148773 0.0000 8 34 -0.0073876492 -0.1005148773 0.0000 6 35 -0.0073876492 -0.1005148773 0.0000 7 36 -0.0041461302 -0.0564114183 0.0000 5 37 -0.0038920940 -0.0529550530 0.0000 1 38 -0.0038920940 -0.0529550530 0.0000 1 39 -0.0005311612 -0.0072268730 0.0000 1 40 0.0054258649 0.0738232322 0.0000 3 41 0.0054258649 0.0738232322 0.0000 2 42 0.0054258649 0.0738232322 0.0000 4 43 0.0093104173 0.1266756755 0.0000 7 44 0.0093104173 0.1266756755 0.0000 8 45 0.0093104173 0.1266756756 0.0000 6 46 0.0196299787 0.2670815647 0.0000 1 47 0.0308671912 0.4199728295 0.0000 3 48 0.0308671912 0.4199728295 0.0000 2 49 0.0308671912 0.4199728295 0.0000 4 50 0.0330127676 0.4491651131 0.0000 7 51 0.0330127676 0.4491651131 0.0000 8 52 0.0330127676 0.4491651131 0.0000 6 53 0.0346785043 0.4718287944 0.0000 5 54 0.0577490263 0.7857217017 0.0000 1 55 0.3836197616 5.2194537524 0.0000 1 56 0.3884404735 5.2850433937 0.0000 4 57 0.3884404735 5.2850433937 0.0000 2 58 0.3884404735 5.2850433937 0.0000 3 59 0.3894406700 5.2986518674 0.0000 8 60 0.3894406700 5.2986518674 0.0000 6 61 0.3894406700 5.2986518674 0.0000 7 62 0.3899053510 5.3049742247 0.0000 1 63 0.3913252284 5.3242927927 0.0000 6 64 0.3913252284 5.3242927927 0.0000 8 65 0.3913252284 5.3242927927 0.0000 7 66 0.4135860238 5.6271687232 0.0000 8 67 0.4135860238 5.6271687232 0.0000 6 68 0.4135860238 5.6271687232 0.0000 7 69 0.4140696214 5.6337484546 0.0000 1 70 0.4151713112 5.6487378257 0.0000 2 71 0.4151713112 5.6487378261 0.0000 4 72 0.4151713112 5.6487378265 0.0000 3 73 0.4158798904 5.6583786122 0.0000 1 74 0.4182734577 5.6909450105 0.0000 8 75 0.4182734577 5.6909450105 0.0000 7 76 0.4182734577 5.6909450105 0.0000 6 77 0.4255090668 5.7893912616 0.0000 1 78 0.4292787807 5.8406812341 0.0000 7 79 0.4292787807 5.8406812341 0.0000 8 80 0.4292787807 5.8406812341 0.0000 6 81 0.4294739918 5.8433372370 0.0000 5 Max and min values of charge density [e/bohr^3] 0.9689E-01 0.8409E-04 up Max and min values of charge density [e/bohr^3] 0.8594E-01 0.3137E-05 dn Hartree potential time [sec]: 0.66 Eigenvalue Energy = -9.19962973 [Ry] Hartree Energy = 9.46391469 [Ry] Integral_{Vxc*rho} = -21.44047879 [Ry] Exc = Integral{eps_xc*rho} = -28.31390013 [Ry] Electron-Ion energy = -51.32024770 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.06444764 [eV] Total Energy = -51.38082979 [Ry] Energy/atom = -12.94587581 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3672401666 0.0257103531 0- 2 dn SRE of pot. & charge weighted pot = 1.4141018689 0.0787228006 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 591 321 349 332 184 493 498 504 total = 3272 Diagonalization time [sec] : 41.40 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 574 298 308 297 237 524 484 520 total = 3242 Diagonalization time [sec] : 41.12 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0710 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2394742373 -3.2582385780 1.0000 1 2 -0.2141145895 -2.9132002817 1.0000 6 3 -0.2141145895 -2.9132002817 1.0000 8 4 -0.2141145895 -2.9132002817 1.0000 7 5 -0.2057562093 -2.7994778329 1.0000 1 6 -0.2013953811 -2.7401452766 1.0000 1 7 -0.2013953811 -2.7401452765 1.0000 1 8 -0.1951159102 -2.6547080511 1.0000 3 9 -0.1951159102 -2.6547080511 1.0000 4 10 -0.1951159102 -2.6547080511 1.0000 2 11 -0.1884570617 -2.5641090902 1.0000 8 12 -0.1884570617 -2.5641090902 1.0000 7 13 -0.1884570617 -2.5641090902 1.0000 6 14 -0.1862464460 -2.5340318955 1.0000 1 15 -0.1862464460 -2.5340318955 1.0000 1 16 -0.1862414442 -2.5339638421 1.0000 6 17 -0.1862414442 -2.5339638421 1.0000 8 18 -0.1862414442 -2.5339638421 1.0000 7 19 -0.1858562455 -2.5287229056 1.0000 1 20 -0.1807144988 -2.4587653282 1.0000 5 21 -0.1758597805 -2.3927130011 1.0000 3 22 -0.1758597805 -2.3927130011 1.0000 4 23 -0.1758597805 -2.3927130011 1.0000 2 24 -0.1753045931 -2.3851592333 1.0000 6 25 -0.1753045931 -2.3851592333 1.0000 8 26 -0.1753045931 -2.3851592333 1.0000 7 27 -0.1740534332 -2.3681362016 1.0000 1 28 -0.1638024769 -2.2286637405 1.0000 3 29 -0.1638024769 -2.2286637405 1.0000 4 30 -0.1638024769 -2.2286637405 1.0000 2 31 -0.1623278714 -2.2086005524 1.0000 5 32 -0.1618740609 -2.2024260976 1.0000 6 33 -0.1618740609 -2.2024260976 1.0000 8 34 -0.1618740609 -2.2024260976 1.0000 7 35 -0.1524028662 -2.0735629175 1.0000 1 36 -0.0239121142 -0.3253434427 0.0000 1 37 -0.0239121142 -0.3253434427 0.0000 1 38 -0.0179999223 -0.2449033432 0.0000 7 39 -0.0179999223 -0.2449033432 0.0000 8 40 -0.0179999223 -0.2449033432 0.0000 6 41 -0.0146407343 -0.1991989029 0.0000 7 42 -0.0146407343 -0.1991989029 0.0000 6 43 -0.0146407343 -0.1991989029 0.0000 8 44 -0.0124267436 -0.1690757881 0.0000 1 45 -0.0110401092 -0.1502095182 0.0000 1 46 -0.0090315473 -0.1228814259 0.0000 1 47 -0.0090315473 -0.1228814259 0.0000 1 48 -0.0043885218 -0.0597093495 0.0000 2 49 -0.0043885218 -0.0597093495 0.0000 4 50 -0.0043885218 -0.0597093495 0.0000 3 51 0.0036595912 0.0497916655 0.0000 7 52 0.0036595912 0.0497916655 0.0000 8 53 0.0036595912 0.0497916655 0.0000 6 54 0.0068799897 0.0936077642 0.0000 1 55 0.3901287036 5.3080131158 0.0000 8 56 0.3901287036 5.3080131158 0.0000 7 57 0.3901287036 5.3080131158 0.0000 6 58 0.3917969267 5.3307106255 0.0000 8 59 0.3917969267 5.3307106255 0.0000 6 60 0.3917969267 5.3307106255 0.0000 7 61 0.3924345380 5.3393858375 0.0000 1 62 0.3941684313 5.3629768430 0.0000 2 63 0.3941684313 5.3629768432 0.0000 4 64 0.3941684315 5.3629768448 0.0000 3 65 0.3978765848 5.4134292380 0.0000 1 66 0.3998568561 5.4403724132 0.0000 3 67 0.3998568561 5.4403724132 0.0000 2 68 0.3998568561 5.4403724132 0.0000 4 69 0.4035881243 5.4911393014 0.0000 6 70 0.4035881243 5.4911393017 0.0000 8 71 0.4035881244 5.4911393023 0.0000 7 72 0.4049919120 5.5102389560 0.0000 5 73 0.4066123222 5.5322859331 0.0000 1 74 0.4173160876 5.6779192244 0.0000 7 75 0.4173160876 5.6779192245 0.0000 8 76 0.4173160879 5.6779192282 0.0000 6 77 0.4173520562 5.6784086061 0.0000 2 78 0.4173520562 5.6784086066 0.0000 4 79 0.4173520562 5.6784086067 0.0000 3 80 0.4194389452 5.7068024009 0.0000 1 81 0.4212413598 5.7313256928 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2250554125 -3.0620589308 1.0000 1 2 -0.2097321802 -2.8535740975 1.0000 1 3 -0.2097321802 -2.8535740975 1.0000 1 4 -0.2030340661 -2.7624408961 1.0000 8 5 -0.2030340661 -2.7624408961 1.0000 6 6 -0.2030340661 -2.7624408961 1.0000 7 7 -0.1979901434 -2.6938142934 1.0000 1 8 -0.1956192973 -2.6615570351 1.0000 6 9 -0.1956192973 -2.6615570351 1.0000 8 10 -0.1956192973 -2.6615570351 1.0000 7 11 -0.1925644204 -2.6199929908 1.0000 1 12 -0.1925644204 -2.6199929908 1.0000 1 13 -0.1881347067 -2.5597231929 1.0000 3 14 -0.1881347067 -2.5597231928 1.0000 4 15 -0.1881347067 -2.5597231928 1.0000 2 16 -0.1829299804 -2.4889087278 1.0000 8 17 -0.1829299804 -2.4889087278 1.0000 7 18 -0.1829299804 -2.4889087278 1.0000 6 19 -0.1810049130 -2.4627166458 1.0000 1 20 -0.0414331686 -0.5637314048 0.0000 1 21 -0.0239021371 -0.3252076968 0.0000 6 22 -0.0239021371 -0.3252076968 0.0000 8 23 -0.0239021371 -0.3252076968 0.0000 7 24 0.0000561107 0.0007634306 0.0000 3 25 0.0000561107 0.0007634306 0.0000 4 26 0.0000561107 0.0007634306 0.0000 2 27 0.0042344999 0.0576137581 0.0000 1 28 0.0042344999 0.0576137581 0.0000 1 29 0.0057878239 0.0787479740 0.0000 1 30 0.0129277151 0.1758919060 0.0000 8 31 0.0129277151 0.1758919060 0.0000 7 32 0.0129277151 0.1758919060 0.0000 6 33 0.0166764857 0.2268969286 0.0000 6 34 0.0166764857 0.2268969286 0.0000 8 35 0.0166764857 0.2268969286 0.0000 7 36 0.0219103484 0.2981078181 0.0000 1 37 0.0219103484 0.2981078181 0.0000 1 38 0.0241053774 0.3279729445 0.0000 5 39 0.0246608607 0.3355307382 0.0000 1 40 0.0322025224 0.4381410793 0.0000 3 41 0.0322025224 0.4381410793 0.0000 4 42 0.0322025224 0.4381410793 0.0000 2 43 0.0372860467 0.5073064943 0.0000 6 44 0.0372860467 0.5073064943 0.0000 8 45 0.0372860467 0.5073064943 0.0000 7 46 0.0564622860 0.7682145709 0.0000 1 47 0.0694462736 0.9448721093 0.0000 3 48 0.0694462736 0.9448721093 0.0000 4 49 0.0694462736 0.9448721093 0.0000 2 50 0.0707085270 0.9620460769 0.0000 6 51 0.0707085270 0.9620460769 0.0000 8 52 0.0707085270 0.9620460769 0.0000 7 53 0.0750041548 1.0204915299 0.0000 5 54 0.1022074203 1.3906137190 0.0000 1 55 0.3773343468 5.1339356555 0.0000 1 56 0.3851060043 5.2396752732 0.0000 2 57 0.3851060043 5.2396752732 0.0000 3 58 0.3851060043 5.2396752732 0.0000 4 59 0.3855275005 5.2454100659 0.0000 6 60 0.3855275005 5.2454100659 0.0000 8 61 0.3855275005 5.2454100659 0.0000 7 62 0.3865901203 5.2598678583 0.0000 1 63 0.3888492895 5.2906056627 0.0000 6 64 0.3888492895 5.2906056627 0.0000 7 65 0.3888492895 5.2906056627 0.0000 8 66 0.4087582792 5.5614833947 0.0000 6 67 0.4087582792 5.5614833948 0.0000 7 68 0.4087582792 5.5614833948 0.0000 8 69 0.4090810439 5.5658748675 0.0000 1 70 0.4111911274 5.5945842411 0.0000 3 71 0.4111911274 5.5945842411 0.0000 2 72 0.4111911274 5.5945842411 0.0000 4 73 0.4127198870 5.6153842383 0.0000 1 74 0.4164560086 5.6662171625 0.0000 6 75 0.4164560086 5.6662171625 0.0000 8 76 0.4164560087 5.6662171625 0.0000 7 77 0.4270900376 5.8109016342 0.0000 1 78 0.4307780312 5.8610797370 0.0000 6 79 0.4307780312 5.8610797370 0.0000 8 80 0.4307780312 5.8610797372 0.0000 7 81 0.4344744332 5.9113722434 0.0000 5 Max and min values of charge density [e/bohr^3] 0.9674E-01 0.6549E-04 up Max and min values of charge density [e/bohr^3] 0.9164E-01 0.5749E-06 dn Hartree potential time [sec]: 0.66 Eigenvalue Energy = -10.17597659 [Ry] Hartree Energy = 9.80540635 [Ry] Integral_{Vxc*rho} = -22.46554794 [Ry] Exc = Integral{eps_xc*rho} = -28.86511338 [Ry] Electron-Ion energy = -52.33946625 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02764092 [eV] Total Energy = -51.49053372 [Ry] Energy/atom = -12.97351673 [eV] 0- 3 up SRE of pot. & charge weighted pot = 0.9712917394 0.0147388380 0- 3 dn SRE of pot. & charge weighted pot = 0.8200304835 0.0381495862 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 592 362 338 322 179 506 515 486 total = 3300 Diagonalization time [sec] : 42.03 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 563 316 307 304 227 471 501 482 total = 3171 Diagonalization time [sec] : 40.26 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0912 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2519059484 -3.4273819524 1.0000 1 2 -0.2273322520 -3.0930371546 1.0000 6 3 -0.2273322520 -3.0930371546 1.0000 8 4 -0.2273322520 -3.0930371546 1.0000 7 5 -0.2157448378 -2.9353811138 1.0000 1 6 -0.2115671267 -2.8785400128 1.0000 1 7 -0.2115671267 -2.8785400128 1.0000 1 8 -0.2086686662 -2.8391041382 1.0000 4 9 -0.2086686662 -2.8391041382 1.0000 3 10 -0.2086686662 -2.8391041382 1.0000 2 11 -0.1999258760 -2.7201514843 1.0000 6 12 -0.1999258760 -2.7201514843 1.0000 8 13 -0.1999258760 -2.7201514843 1.0000 7 14 -0.1986917831 -2.7033606628 1.0000 1 15 -0.1983725220 -2.6990168603 1.0000 1 16 -0.1983725220 -2.6990168602 1.0000 1 17 -0.1976133157 -2.6886872512 1.0000 6 18 -0.1976133157 -2.6886872512 1.0000 7 19 -0.1976133157 -2.6886872512 1.0000 8 20 -0.1945314500 -2.6467560024 1.0000 5 21 -0.1879116146 -2.5566878455 1.0000 1 22 -0.1877942494 -2.5550909991 1.0000 4 23 -0.1877942494 -2.5550909991 1.0000 3 24 -0.1877942494 -2.5550909991 1.0000 2 25 -0.1875977421 -2.5524173588 1.0000 6 26 -0.1875977421 -2.5524173588 1.0000 8 27 -0.1875977421 -2.5524173588 1.0000 7 28 -0.1783617656 -2.4267545102 1.0000 4 29 -0.1783617656 -2.4267545102 1.0000 3 30 -0.1783617656 -2.4267545102 1.0000 2 31 -0.1768699031 -2.4064565269 1.0000 5 32 -0.1767531488 -2.4048679919 1.0000 6 33 -0.1767531488 -2.4048679919 1.0000 8 34 -0.1767531488 -2.4048679919 1.0000 7 35 -0.1677860436 -2.2828633514 1.0000 1 36 0.0553140441 0.7525918215 0.0000 1 37 0.0553140441 0.7525918215 0.0000 1 38 0.0637609700 0.8675190061 0.0000 1 39 0.0643989549 0.8761993002 0.0000 7 40 0.0643989549 0.8761993002 0.0000 8 41 0.0643989549 0.8761993002 0.0000 6 42 0.0716868301 0.9753566730 0.0000 1 43 0.0729533005 0.9925880166 0.0000 7 44 0.0729533005 0.9925880166 0.0000 8 45 0.0729533005 0.9925880166 0.0000 6 46 0.0755701662 1.0281925670 0.0000 1 47 0.0755701662 1.0281925670 0.0000 1 48 0.0881323139 1.1991106365 0.0000 2 49 0.0881323139 1.1991106365 0.0000 4 50 0.0881323139 1.1991106365 0.0000 3 51 0.0950048402 1.2926168544 0.0000 8 52 0.0950048402 1.2926168544 0.0000 7 53 0.0950048402 1.2926168544 0.0000 6 54 0.0982975541 1.3374168612 0.0000 1 55 0.3788798508 5.1549634734 0.0000 6 56 0.3788798508 5.1549634734 0.0000 8 57 0.3788798508 5.1549634734 0.0000 7 58 0.3852180899 5.2412002880 0.0000 8 59 0.3852180899 5.2412002880 0.0000 6 60 0.3852180899 5.2412002880 0.0000 7 61 0.3855920461 5.2462882602 0.0000 1 62 0.3912047420 5.3226534792 0.0000 2 63 0.3912047420 5.3226534792 0.0000 3 64 0.3912047422 5.3226534815 0.0000 4 65 0.3921920775 5.3360869684 0.0000 2 66 0.3921920775 5.3360869685 0.0000 3 67 0.3921920776 5.3360869690 0.0000 4 68 0.3997698567 5.4391887157 0.0000 6 69 0.3997698567 5.4391887157 0.0000 8 70 0.3997698567 5.4391887157 0.0000 7 71 0.3998822009 5.4407172491 0.0000 5 72 0.3999232121 5.4412752396 0.0000 1 73 0.3999809818 5.4420612418 0.0000 1 74 0.4232879873 5.7591716980 0.0000 2 75 0.4232879873 5.7591716980 0.0000 3 76 0.4232879873 5.7591716980 0.0000 4 77 0.4285662403 5.8309865522 0.0000 7 78 0.4285662405 5.8309865553 0.0000 8 79 0.4285662407 5.8309865576 0.0000 6 80 0.4321086773 5.8791842419 0.0000 1 81 0.4322976848 5.8817558396 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2660352860 -3.6196228944 1.0000 1 2 -0.2543919749 -3.4612063319 1.0000 1 3 -0.2543919749 -3.4612063319 1.0000 1 4 -0.2487544774 -3.3845036686 1.0000 8 5 -0.2487544774 -3.3845036686 1.0000 7 6 -0.2487544774 -3.3845036686 1.0000 6 7 -0.2455052078 -3.3402947568 1.0000 1 8 -0.2422546787 -3.2960687075 1.0000 7 9 -0.2422546787 -3.2960687075 1.0000 6 10 -0.2422546787 -3.2960687075 1.0000 8 11 -0.2415785864 -3.2868699303 1.0000 1 12 -0.2415785864 -3.2868699303 1.0000 1 13 -0.2357619918 -3.2077305074 1.0000 4 14 -0.2357619918 -3.2077305074 1.0000 2 15 -0.2357619918 -3.2077305074 1.0000 3 16 -0.2332728261 -3.1738634178 1.0000 8 17 -0.2332728261 -3.1738634178 1.0000 7 18 -0.2332728261 -3.1738634178 1.0000 6 19 -0.2321008004 -3.1579170696 1.0000 1 20 -0.0062037159 -0.0844065173 0.0000 1 21 0.0114393405 0.1556413796 0.0000 6 22 0.0114393405 0.1556413796 0.0000 8 23 0.0114393405 0.1556413796 0.0000 7 24 0.0369062839 0.5021395172 0.0000 1 25 0.0381375089 0.5188913180 0.0000 1 26 0.0381375089 0.5188913180 0.0000 1 27 0.0385612387 0.5246565021 0.0000 3 28 0.0385612387 0.5246565021 0.0000 4 29 0.0385612387 0.5246565021 0.0000 2 30 0.0507772737 0.6908654305 0.0000 6 31 0.0507772737 0.6908654305 0.0000 8 32 0.0507772737 0.6908654305 0.0000 7 33 0.0556041501 0.7565389452 0.0000 6 34 0.0556041501 0.7565389452 0.0000 8 35 0.0556041501 0.7565389452 0.0000 7 36 0.0625889088 0.8515721753 0.0000 1 37 0.0625889088 0.8515721754 0.0000 1 38 0.0651305576 0.8861533412 0.0000 1 39 0.0662142560 0.9008979238 0.0000 5 40 0.0750222443 1.0207376515 0.0000 3 41 0.0750222443 1.0207376515 0.0000 4 42 0.0750222443 1.0207376516 0.0000 2 43 0.0818322432 1.1133931344 0.0000 6 44 0.0818322432 1.1133931344 0.0000 8 45 0.0818322432 1.1133931344 0.0000 7 46 0.1071944558 1.4584663270 0.0000 1 47 0.1240906570 1.6883526604 0.0000 3 48 0.1240906570 1.6883526604 0.0000 4 49 0.1240906570 1.6883526604 0.0000 2 50 0.1240984669 1.6884589204 0.0000 6 51 0.1240984669 1.6884589204 0.0000 8 52 0.1240984669 1.6884589204 0.0000 7 53 0.1314045992 1.7878646956 0.0000 5 54 0.1641499394 2.2333912457 0.0000 1 55 0.3684356115 5.0128612431 0.0000 1 56 0.3788052662 5.1539486913 0.0000 7 57 0.3788052662 5.1539486913 0.0000 8 58 0.3788052662 5.1539486913 0.0000 6 59 0.3791153724 5.1581679344 0.0000 3 60 0.3791153724 5.1581679344 0.0000 2 61 0.3791153724 5.1581679344 0.0000 4 62 0.3806277262 5.1787447174 0.0000 1 63 0.3838023988 5.2219386782 0.0000 6 64 0.3838023988 5.2219386782 0.0000 7 65 0.3838023988 5.2219386782 0.0000 8 66 0.4041333958 5.4985581572 0.0000 7 67 0.4041333958 5.4985581572 0.0000 6 68 0.4041333959 5.4985581573 0.0000 8 69 0.4044270107 5.5025530215 0.0000 1 70 0.4067474865 5.5341249525 0.0000 4 71 0.4067474866 5.5341249525 0.0000 3 72 0.4067474866 5.5341249525 0.0000 2 73 0.4110833885 5.5931183669 0.0000 1 74 0.4143769370 5.6379297293 0.0000 6 75 0.4143769370 5.6379297293 0.0000 7 76 0.4143769370 5.6379297298 0.0000 8 77 0.4291345035 5.8387182278 0.0000 8 78 0.4291345035 5.8387182281 0.0000 7 79 0.4291345035 5.8387182282 0.0000 6 80 0.4306328401 5.8591042959 0.0000 1 81 0.4332559190 5.8947933833 0.0000 1 Max and min values of charge density [e/bohr^3] 0.9666E-01 0.5234E-04 up Max and min values of charge density [e/bohr^3] 0.9682E-01 0.1025E-06 dn Hartree potential time [sec]: 0.66 Eigenvalue Energy = -11.52117626 [Ry] Hartree Energy = 10.11682641 [Ry] Integral_{Vxc*rho} = -23.27138655 [Ry] Exc = Integral{eps_xc*rho} = -29.28184321 [Ry] Electron-Ion energy = -53.25054670 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00525999 [eV] Total Energy = -51.51141008 [Ry] Energy/atom = -12.97877673 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1605851075 0.0022766496 0- 4 dn SRE of pot. & charge weighted pot = 0.2531058382 0.0179357001 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 605 366 331 332 190 497 488 497 total = 3306 Number of converged eigen-pairs per representation: 21 8 8 8 4 16 13 13 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 512 0 0 total = 512 Diagonalization time [sec] : 49.01 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 593 320 382 301 281 503 511 484 total = 3375 Diagonalization time [sec] : 42.71 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0791 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2501442030 -3.4034119968 1.0000 1 2 -0.2258348760 -3.0726641557 1.0000 8 3 -0.2258348760 -3.0726641557 1.0000 7 4 -0.2258348760 -3.0726641557 1.0000 6 5 -0.2146986539 -2.9211469449 1.0000 1 6 -0.2100187921 -2.8574736820 1.0000 1 7 -0.2100187921 -2.8574736819 1.0000 1 8 -0.2074676290 -2.8227630665 1.0000 2 9 -0.2074676290 -2.8227630665 1.0000 3 10 -0.2074676290 -2.8227630665 1.0000 4 11 -0.1988862744 -2.7060068726 1.0000 8 12 -0.1988862744 -2.7060068726 1.0000 7 13 -0.1988862744 -2.7060068726 1.0000 6 14 -0.1970199824 -2.6806144768 1.0000 1 15 -0.1964000701 -2.6721800742 1.0000 8 16 -0.1964000701 -2.6721800742 1.0000 7 17 -0.1964000701 -2.6721800742 1.0000 6 18 -0.1963883361 -2.6720204232 1.0000 1 19 -0.1963883361 -2.6720204232 1.0000 1 20 -0.1934945137 -2.6326476540 1.0000 5 21 -0.1869899010 -2.5441471951 1.0000 2 22 -0.1869899010 -2.5441471951 1.0000 3 23 -0.1869899010 -2.5441471951 1.0000 4 24 -0.1861002362 -2.5320425931 1.0000 8 25 -0.1861002362 -2.5320425931 1.0000 7 26 -0.1861002362 -2.5320425931 1.0000 6 27 -0.1856320179 -2.5256721088 1.0000 1 28 -0.1769950001 -2.4081585724 1.0000 2 29 -0.1769950001 -2.4081585724 1.0000 3 30 -0.1769950001 -2.4081585724 1.0000 4 31 -0.1758036078 -2.3919487266 1.0000 5 32 -0.1749594285 -2.3804629916 1.0000 8 33 -0.1749594285 -2.3804629916 1.0000 7 34 -0.1749594285 -2.3804629916 1.0000 6 35 -0.1657921421 -2.2557347272 1.0000 1 36 0.0492771327 0.6704548127 0.0000 1 37 0.0492771327 0.6704548127 0.0000 1 38 0.0572894252 0.7794684616 0.0000 1 39 0.0579983585 0.7891140658 0.0000 7 40 0.0579983585 0.7891140658 0.0000 6 41 0.0579983585 0.7891140658 0.0000 8 42 0.0651300158 0.8861459686 0.0000 1 43 0.0664862581 0.9045987303 0.0000 7 44 0.0664862581 0.9045987303 0.0000 6 45 0.0664862581 0.9045987303 0.0000 8 46 0.0685838747 0.9331384821 0.0000 1 47 0.0685838747 0.9331384821 0.0000 1 48 0.0812463618 1.1054217490 0.0000 4 49 0.0812463618 1.1054217490 0.0000 2 50 0.0812463618 1.1054217490 0.0000 3 51 0.0875188490 1.1907639561 0.0000 7 52 0.0875188490 1.1907639561 0.0000 6 53 0.0875188490 1.1907639561 0.0000 8 54 0.0905168189 1.2315537341 0.0000 1 55 0.3807288216 5.1801202007 0.0000 7 56 0.3807288216 5.1801202007 0.0000 6 57 0.3807288216 5.1801202007 0.0000 8 58 0.3862019711 5.2545867788 0.0000 8 59 0.3862019711 5.2545867788 0.0000 6 60 0.3862019711 5.2545867788 0.0000 7 61 0.3865602389 5.2594612981 0.0000 1 62 0.3916272341 5.3284018217 0.0000 2 63 0.3916272341 5.3284018217 0.0000 4 64 0.3916272341 5.3284018217 0.0000 3 65 0.3932307508 5.3502189491 0.0000 2 66 0.3932307508 5.3502189491 0.0000 4 67 0.3932307508 5.3502189494 0.0000 3 68 0.3997762243 5.4392753524 0.0000 1 69 0.4001639751 5.4445510130 0.0000 8 70 0.4001639751 5.4445510130 0.0000 6 71 0.4001639752 5.4445510131 0.0000 7 72 0.4002852112 5.4462005271 0.0000 5 73 0.4015251256 5.4630705533 0.0000 1 74 0.4230717389 5.7562294647 0.0000 4 75 0.4230717389 5.7562294647 0.0000 3 76 0.4230717390 5.7562294667 0.0000 2 77 0.4276431159 5.8184267059 0.0000 6 78 0.4276431159 5.8184267061 0.0000 8 79 0.4276431163 5.8184267116 0.0000 7 80 0.4312754276 5.8678472122 0.0000 6 81 0.4312754280 5.8678472184 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2508598818 -3.4131493800 1.0000 1 2 -0.2382661765 -3.2418019445 1.0000 1 3 -0.2382661765 -3.2418019445 1.0000 1 4 -0.2322867346 -3.1604468533 1.0000 7 5 -0.2322867346 -3.1604468533 1.0000 6 6 -0.2322867346 -3.1604468533 1.0000 8 7 -0.2284921602 -3.1088186335 1.0000 1 8 -0.2255079834 -3.0682165208 1.0000 7 9 -0.2255079834 -3.0682165208 1.0000 6 10 -0.2255079834 -3.0682165208 1.0000 8 11 -0.2242870462 -3.0516046928 1.0000 1 12 -0.2242870462 -3.0516046928 1.0000 1 13 -0.2186828661 -2.9753553392 1.0000 4 14 -0.2186828661 -2.9753553392 1.0000 2 15 -0.2186828661 -2.9753553392 1.0000 3 16 -0.2155373037 -2.9325574465 1.0000 7 17 -0.2155373037 -2.9325574465 1.0000 6 18 -0.2155373037 -2.9325574465 1.0000 8 19 -0.2140591420 -2.9124458738 1.0000 1 20 -0.0125505158 -0.1707598084 0.0000 1 21 0.0066119242 0.0899605186 0.0000 8 22 0.0066119242 0.0899605186 0.0000 7 23 0.0066119242 0.0899605186 0.0000 6 24 0.0338874586 0.4610659842 0.0000 3 25 0.0338874586 0.4610659842 0.0000 2 26 0.0338874586 0.4610659842 0.0000 4 27 0.0351720706 0.4785441587 0.0000 1 28 0.0355137528 0.4831930184 0.0000 1 29 0.0355137528 0.4831930184 0.0000 1 30 0.0473181910 0.6438018432 0.0000 7 31 0.0473181910 0.6438018432 0.0000 8 32 0.0473181910 0.6438018432 0.0000 6 33 0.0523160766 0.7118020751 0.0000 8 34 0.0523160766 0.7118020751 0.0000 6 35 0.0523160766 0.7118020751 0.0000 7 36 0.0582293909 0.7922574462 0.0000 1 37 0.0582293909 0.7922574462 0.0000 1 38 0.0608614378 0.8280685498 0.0000 1 39 0.0615551273 0.8375067507 0.0000 5 40 0.0711366170 0.9678705831 0.0000 3 41 0.0711366170 0.9678705831 0.0000 2 42 0.0711366170 0.9678705831 0.0000 4 43 0.0772320197 1.0508034139 0.0000 8 44 0.0772320197 1.0508034139 0.0000 6 45 0.0772320197 1.0508034139 0.0000 7 46 0.0978098294 1.3307809763 0.0000 1 47 0.1136391474 1.5461515112 0.0000 3 48 0.1136391474 1.5461515112 0.0000 2 49 0.1136391474 1.5461515112 0.0000 4 50 0.1142074936 1.5538843164 0.0000 8 51 0.1142074936 1.5538843164 0.0000 6 52 0.1142074936 1.5538843164 0.0000 7 53 0.1200902481 1.6339238980 0.0000 5 54 0.1496089385 2.0355492958 0.0000 1 55 0.3711716059 5.0500866360 0.0000 1 56 0.3807289052 5.1801213381 0.0000 4 57 0.3807289052 5.1801213381 0.0000 2 58 0.3807289052 5.1801213381 0.0000 3 59 0.3808831040 5.1822193358 0.0000 7 60 0.3808831040 5.1822193358 0.0000 8 61 0.3808831040 5.1822193358 0.0000 6 62 0.3824180114 5.2031029791 0.0000 1 63 0.3853210511 5.2426011569 0.0000 7 64 0.3853210511 5.2426011569 0.0000 6 65 0.3853210511 5.2426011569 0.0000 8 66 0.4069938664 5.5374771479 0.0000 7 67 0.4069938664 5.5374771479 0.0000 6 68 0.4069938664 5.5374771480 0.0000 8 69 0.4072672907 5.5411973034 0.0000 1 70 0.4095114441 5.5717308060 0.0000 3 71 0.4095114441 5.5717308060 0.0000 2 72 0.4095114441 5.5717308060 0.0000 4 73 0.4134701982 5.6255928221 0.0000 1 74 0.4167350350 5.6700135396 0.0000 6 75 0.4167350350 5.6700135396 0.0000 8 76 0.4167350350 5.6700135396 0.0000 7 77 0.4308201045 5.8616521773 0.0000 7 78 0.4308201045 5.8616521775 0.0000 6 79 0.4308201048 5.8616521818 0.0000 8 80 0.4314189872 5.8698004561 0.0000 1 81 0.4363267575 5.9365745978 0.0000 1 Max and min values of charge density [e/bohr^3] 0.9677E-01 0.5325E-04 up Max and min values of charge density [e/bohr^3] 0.9495E-01 0.1695E-06 dn Hartree potential time [sec]: 0.67 Eigenvalue Energy = -11.15086192 [Ry] Hartree Energy = 10.01968748 [Ry] Integral_{Vxc*rho} = -23.06556447 [Ry] Exc = Integral{eps_xc*rho} = -29.17005819 [Ry] Electron-Ion energy = -52.95570891 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00026888 [eV] Total Energy = -51.51247722 [Ry] Energy/atom = -12.97904560 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.1791890840 0.0020426758 0- 5 dn SRE of pot. & charge weighted pot = 0.1351269398 0.0046222657 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 604 339 359 342 184 544 537 513 total = 3422 Diagonalization time [sec] : 43.46 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 592 311 328 355 262 510 492 481 total = 3331 Diagonalization time [sec] : 41.99 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0815 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2520271145 -3.4290305147 1.0000 1 2 -0.2278545526 -3.1001434715 1.0000 8 3 -0.2278545526 -3.1001434715 1.0000 7 4 -0.2278545526 -3.1001434715 1.0000 6 5 -0.2163241715 -2.9432634128 1.0000 1 6 -0.2115378797 -2.8781420833 1.0000 1 7 -0.2115378797 -2.8781420833 1.0000 1 8 -0.2096104205 -2.8519174590 1.0000 2 9 -0.2096104205 -2.8519174590 1.0000 3 10 -0.2096104205 -2.8519174590 1.0000 4 11 -0.2007035504 -2.7307323661 1.0000 7 12 -0.2007035504 -2.7307323661 1.0000 8 13 -0.2007035504 -2.7307323661 1.0000 6 14 -0.1988885385 -2.7060376766 1.0000 1 15 -0.1981464799 -2.6959413758 1.0000 8 16 -0.1981464799 -2.6959413758 1.0000 7 17 -0.1981464799 -2.6959413758 1.0000 6 18 -0.1980266292 -2.6943107115 1.0000 1 19 -0.1980266292 -2.6943107115 1.0000 1 20 -0.1957332482 -2.6631074278 1.0000 5 21 -0.1889318082 -2.5705683956 1.0000 2 22 -0.1889318082 -2.5705683956 1.0000 3 23 -0.1889318082 -2.5705683956 1.0000 4 24 -0.1878888625 -2.5563782854 1.0000 8 25 -0.1878888625 -2.5563782854 1.0000 7 26 -0.1878888625 -2.5563782854 1.0000 6 27 -0.1874385950 -2.5502520353 1.0000 1 28 -0.1791891328 -2.4380115026 1.0000 2 29 -0.1791891328 -2.4380115026 1.0000 3 30 -0.1791891328 -2.4380115026 1.0000 4 31 -0.1780776171 -2.4228884434 1.0000 5 32 -0.1770940183 -2.4095057941 1.0000 8 33 -0.1770940183 -2.4095057941 1.0000 7 34 -0.1770940183 -2.4095057941 1.0000 6 35 -0.1679852493 -2.2855737048 1.0000 1 36 0.0617578660 0.8402651734 0.0000 1 37 0.0617578660 0.8402651734 0.0000 1 38 0.0690465153 0.9394330777 0.0000 1 39 0.0710080531 0.9661213693 0.0000 6 40 0.0710080531 0.9661213693 0.0000 7 41 0.0710080531 0.9661213693 0.0000 8 42 0.0784463542 1.0673254061 0.0000 1 43 0.0805980448 1.0966008781 0.0000 7 44 0.0805980448 1.0966008781 0.0000 6 45 0.0805980448 1.0966008781 0.0000 8 46 0.0820030334 1.1157168722 0.0000 1 47 0.0820030334 1.1157168722 0.0000 1 48 0.0963092557 1.3103644715 0.0000 4 49 0.0963092557 1.3103644715 0.0000 2 50 0.0963092557 1.3103644715 0.0000 3 51 0.1022283257 1.3908981537 0.0000 6 52 0.1022283257 1.3908981537 0.0000 7 53 0.1022283257 1.3908981537 0.0000 8 54 0.1051053548 1.4300424369 0.0000 1 55 0.3790839322 5.1577401646 0.0000 7 56 0.3790839322 5.1577401646 0.0000 8 57 0.3790839322 5.1577401646 0.0000 6 58 0.3851763611 5.2406325345 0.0000 7 59 0.3851763611 5.2406325345 0.0000 8 60 0.3851763611 5.2406325345 0.0000 6 61 0.3853903336 5.2435438009 0.0000 1 62 0.3910756291 5.3208967949 0.0000 3 63 0.3910756291 5.3208967949 0.0000 4 64 0.3910756291 5.3208967950 0.0000 2 65 0.3920126397 5.3336455728 0.0000 3 66 0.3920126397 5.3336455728 0.0000 4 67 0.3920126397 5.3336455733 0.0000 2 68 0.3993616674 5.4336349738 0.0000 5 69 0.3995012687 5.4355343623 0.0000 7 70 0.3995012687 5.4355343623 0.0000 8 71 0.3995012687 5.4355343623 0.0000 6 72 0.3999658383 5.4418552026 0.0000 1 73 0.4006142925 5.4506779410 0.0000 1 74 0.4241344504 5.7706885059 0.0000 3 75 0.4241344505 5.7706885060 0.0000 4 76 0.4241344505 5.7706885060 0.0000 2 77 0.4297645839 5.8472909758 0.0000 6 78 0.4297645839 5.8472909761 0.0000 7 79 0.4297645840 5.8472909767 0.0000 8 80 0.4334129072 5.8969293328 0.0000 6 81 0.4334129074 5.8969293357 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2537768552 -3.4528371363 1.0000 1 2 -0.2414288833 -3.2848331001 1.0000 1 3 -0.2414288833 -3.2848331001 1.0000 1 4 -0.2355208962 -3.2044502101 1.0000 7 5 -0.2355208962 -3.2044502101 1.0000 6 6 -0.2355208962 -3.2044502101 1.0000 8 7 -0.2318577536 -3.1546102234 1.0000 1 8 -0.2287559371 -3.1124075293 1.0000 7 9 -0.2287559371 -3.1124075293 1.0000 6 10 -0.2287559371 -3.1124075293 1.0000 8 11 -0.2277826334 -3.0991649529 1.0000 1 12 -0.2277826334 -3.0991649528 1.0000 1 13 -0.2219913322 -3.0203696671 1.0000 4 14 -0.2219913322 -3.0203696671 1.0000 2 15 -0.2219913322 -3.0203696671 1.0000 3 16 -0.2191070511 -2.9811267164 1.0000 6 17 -0.2191070511 -2.9811267164 1.0000 7 18 -0.2191070511 -2.9811267164 1.0000 8 19 -0.2176855142 -2.9617855697 1.0000 1 20 -0.0080814969 -0.1099552309 0.0000 1 21 0.0117206733 0.1594691365 0.0000 8 22 0.0117206733 0.1594691365 0.0000 7 23 0.0117206733 0.1594691365 0.0000 6 24 0.0397505319 0.5408377876 0.0000 2 25 0.0397505319 0.5408377876 0.0000 3 26 0.0397505319 0.5408377876 0.0000 4 27 0.0408536405 0.5558464623 0.0000 1 28 0.0412957792 0.5618621130 0.0000 1 29 0.0412957792 0.5618621130 0.0000 1 30 0.0536418031 0.7298396441 0.0000 7 31 0.0536418031 0.7298396441 0.0000 8 32 0.0536418031 0.7298396441 0.0000 6 33 0.0588985429 0.8013617946 0.0000 8 34 0.0588985429 0.8013617946 0.0000 7 35 0.0588985429 0.8013617946 0.0000 6 36 0.0645638820 0.8784432661 0.0000 1 37 0.0645638820 0.8784432662 0.0000 1 38 0.0673161113 0.9158895469 0.0000 1 39 0.0682444363 0.9285201508 0.0000 5 40 0.0783782101 1.0663982503 0.0000 2 41 0.0783782101 1.0663982503 0.0000 3 42 0.0783782101 1.0663982503 0.0000 4 43 0.0844279189 1.1487093786 0.0000 8 44 0.0844279189 1.1487093786 0.0000 7 45 0.0844279189 1.1487093786 0.0000 6 46 0.1040627154 1.4158564928 0.0000 1 47 0.1205467461 1.6401349180 0.0000 2 48 0.1205467461 1.6401349180 0.0000 3 49 0.1205467461 1.6401349180 0.0000 4 50 0.1209682659 1.6458700326 0.0000 8 51 0.1209682659 1.6458700326 0.0000 7 52 0.1209682659 1.6458700326 0.0000 6 53 0.1270189930 1.7281950150 0.0000 5 54 0.1561430032 2.1244504734 0.0000 1 55 0.3703121566 5.0383931397 0.0000 1 56 0.3800309042 5.1706244759 0.0000 4 57 0.3800309042 5.1706244759 0.0000 2 58 0.3800309042 5.1706244759 0.0000 3 59 0.3802230084 5.1732382079 0.0000 8 60 0.3802230084 5.1732382079 0.0000 7 61 0.3802230084 5.1732382079 0.0000 6 62 0.3817784316 5.1944009848 0.0000 1 63 0.3847810604 5.2352541511 0.0000 7 64 0.3847810604 5.2352541511 0.0000 6 65 0.3847810604 5.2352541511 0.0000 8 66 0.4072594024 5.5410899777 0.0000 7 67 0.4072594024 5.5410899777 0.0000 6 68 0.4072594024 5.5410899777 0.0000 8 69 0.4075221106 5.5446643327 0.0000 1 70 0.4097306438 5.5747131928 0.0000 4 71 0.4097306438 5.5747131928 0.0000 2 72 0.4097306439 5.5747131944 0.0000 3 73 0.4141777014 5.6352189690 0.0000 1 74 0.4171791778 5.6760564578 0.0000 7 75 0.4171791778 5.6760564578 0.0000 6 76 0.4171791778 5.6760564579 0.0000 8 77 0.4308717184 5.8623544268 0.0000 6 78 0.4308717184 5.8623544268 0.0000 7 79 0.4308717187 5.8623544305 0.0000 8 80 0.4325396265 5.8850476500 0.0000 1 81 0.4354276812 5.9243419448 0.0000 1 Max and min values of charge density [e/bohr^3] 0.9678E-01 0.5186E-04 up Max and min values of charge density [e/bohr^3] 0.9521E-01 0.1484E-06 dn Hartree potential time [sec]: 0.63 Eigenvalue Energy = -11.28172883 [Ry] Hartree Energy = 10.03796342 [Ry] Integral_{Vxc*rho} = -23.12119661 [Ry] Exc = Integral{eps_xc*rho} = -29.19637486 [Ry] Electron-Ion energy = -53.00440698 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00006700 [eV] Total Energy = -51.51274315 [Ry] Energy/atom = -12.97911261 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0211572478 0.0003383673 0- 6 dn SRE of pot. & charge weighted pot = 0.0236673851 0.0011316663 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 603 346 349 357 184 547 511 531 total = 3428 Diagonalization time [sec] : 43.54 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 581 346 322 316 252 481 504 495 total = 3297 Diagonalization time [sec] : 41.66 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0820 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2519505742 -3.4279891218 1.0000 1 2 -0.2277603613 -3.0988619239 1.0000 7 3 -0.2277603613 -3.0988619239 1.0000 8 4 -0.2277603613 -3.0988619239 1.0000 6 5 -0.2162156788 -2.9417872827 1.0000 1 6 -0.2115266990 -2.8779899616 1.0000 1 7 -0.2115266990 -2.8779899616 1.0000 1 8 -0.2094736365 -2.8500564039 1.0000 2 9 -0.2094736365 -2.8500564039 1.0000 4 10 -0.2094736365 -2.8500564039 1.0000 3 11 -0.2006004494 -2.7293295946 1.0000 7 12 -0.2006004494 -2.7293295946 1.0000 8 13 -0.2006004494 -2.7293295946 1.0000 6 14 -0.1988192319 -2.7050947048 1.0000 1 15 -0.1980863650 -2.6951234650 1.0000 8 16 -0.1980863650 -2.6951234650 1.0000 7 17 -0.1980863650 -2.6951234650 1.0000 6 18 -0.1980643160 -2.6948234707 1.0000 1 19 -0.1980643160 -2.6948234707 1.0000 1 20 -0.1955613274 -2.6607683077 1.0000 5 21 -0.1887925267 -2.5686733594 1.0000 2 22 -0.1887925267 -2.5686733594 1.0000 4 23 -0.1887925267 -2.5686733594 1.0000 3 24 -0.1878518014 -2.5558740390 1.0000 7 25 -0.1878518014 -2.5558740390 1.0000 8 26 -0.1878518014 -2.5558740390 1.0000 6 27 -0.1874602359 -2.5505464781 1.0000 1 28 -0.1790553642 -2.4361914736 1.0000 2 29 -0.1790553642 -2.4361914736 1.0000 3 30 -0.1790553642 -2.4361914736 1.0000 4 31 -0.1778951969 -2.4204064698 1.0000 5 32 -0.1770145715 -2.4084248576 1.0000 7 33 -0.1770145715 -2.4084248576 1.0000 8 34 -0.1770145715 -2.4084248576 1.0000 6 35 -0.1678879812 -2.2842502940 1.0000 1 36 0.0627746931 0.8540999194 0.0000 1 37 0.0627746931 0.8540999194 0.0000 1 38 0.0699801029 0.9521352835 0.0000 1 39 0.0720774472 0.9806713309 0.0000 7 40 0.0720774472 0.9806713309 0.0000 6 41 0.0720774472 0.9806713309 0.0000 8 42 0.0795140479 1.0818522330 0.0000 1 43 0.0817753913 1.1126196196 0.0000 7 44 0.0817753913 1.1126196196 0.0000 6 45 0.0817753913 1.1126196196 0.0000 8 46 0.0830849135 1.1304367168 0.0000 1 47 0.0830849135 1.1304367168 0.0000 1 48 0.0975851036 1.3277234029 0.0000 4 49 0.0975851036 1.3277234029 0.0000 2 50 0.0975851036 1.3277234029 0.0000 3 51 0.1034386474 1.4073655484 0.0000 7 52 0.1034386474 1.4073655484 0.0000 6 53 0.1034386474 1.4073655485 0.0000 8 54 0.1062514790 1.4456363727 0.0000 1 55 0.3791260142 5.1583127242 0.0000 7 56 0.3791260142 5.1583127242 0.0000 8 57 0.3791260142 5.1583127242 0.0000 6 58 0.3851668831 5.2405035787 0.0000 7 59 0.3851668831 5.2405035787 0.0000 6 60 0.3851668831 5.2405035787 0.0000 8 61 0.3853603075 5.2431352714 0.0000 1 62 0.3910423507 5.3204440153 0.0000 4 63 0.3910423507 5.3204440153 0.0000 2 64 0.3910423508 5.3204440166 0.0000 3 65 0.3920153192 5.3336820297 0.0000 3 66 0.3920153192 5.3336820298 0.0000 4 67 0.3920153193 5.3336820312 0.0000 2 68 0.3993700133 5.4337485274 0.0000 5 69 0.3994911356 5.4353964927 0.0000 8 70 0.3994911356 5.4353964927 0.0000 6 71 0.3994911356 5.4353964927 0.0000 7 72 0.3998898001 5.4408206418 0.0000 1 73 0.4007126490 5.4520161604 0.0000 1 74 0.4243343953 5.7734089150 0.0000 3 75 0.4243343953 5.7734089150 0.0000 4 76 0.4243343953 5.7734089153 0.0000 2 77 0.4299789307 5.8502073351 0.0000 6 78 0.4299789307 5.8502073352 0.0000 8 79 0.4299789307 5.8502073352 0.0000 7 80 0.4335788531 5.8991871597 0.0000 6 81 0.4335788533 5.8991871629 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2543702851 -3.4609112244 1.0000 1 2 -0.2420758383 -3.2936354402 1.0000 1 3 -0.2420758383 -3.2936354402 1.0000 1 4 -0.2361767027 -3.2133729810 1.0000 6 5 -0.2361767027 -3.2133729810 1.0000 7 6 -0.2361767027 -3.2133729810 1.0000 8 7 -0.2325543554 -3.1640880486 1.0000 1 8 -0.2294404832 -3.1217213260 1.0000 6 9 -0.2294404832 -3.1217213260 1.0000 7 10 -0.2294404832 -3.1217213260 1.0000 8 11 -0.2284576907 -3.1083496475 1.0000 1 12 -0.2284576907 -3.1083496475 1.0000 1 13 -0.2226876048 -3.0298430135 1.0000 4 14 -0.2226876048 -3.0298430135 1.0000 3 15 -0.2226876048 -3.0298430135 1.0000 2 16 -0.2197971257 -2.9905157331 1.0000 6 17 -0.2197971257 -2.9905157331 1.0000 7 18 -0.2197971257 -2.9905157331 1.0000 8 19 -0.2184060160 -2.9715885726 1.0000 1 20 -0.0077537764 -0.1054963315 0.0000 1 21 0.0122509937 0.1666845705 0.0000 7 22 0.0122509937 0.1666845705 0.0000 8 23 0.0122509937 0.1666845705 0.0000 6 24 0.0404639536 0.5505444595 0.0000 2 25 0.0404639536 0.5505444595 0.0000 4 26 0.0404639536 0.5505444595 0.0000 3 27 0.0416228186 0.5663117450 0.0000 1 28 0.0419429255 0.5706670553 0.0000 1 29 0.0419429255 0.5706670553 0.0000 1 30 0.0544510209 0.7408497004 0.0000 7 31 0.0544510209 0.7408497004 0.0000 8 32 0.0544510209 0.7408497004 0.0000 6 33 0.0596933739 0.8121761064 0.0000 8 34 0.0596933739 0.8121761064 0.0000 7 35 0.0596933739 0.8121761064 0.0000 6 36 0.0650756073 0.8854056977 0.0000 1 37 0.0650756073 0.8854056978 0.0000 1 38 0.0680154384 0.9254044522 0.0000 1 39 0.0691228968 0.9404723088 0.0000 5 40 0.0793287050 1.0793304945 0.0000 2 41 0.0793287050 1.0793304945 0.0000 4 42 0.0793287050 1.0793304945 0.0000 3 43 0.0851846611 1.1590054615 0.0000 7 44 0.0851846611 1.1590054615 0.0000 8 45 0.0851846611 1.1590054615 0.0000 6 46 0.1043636879 1.4199514648 0.0000 1 47 0.1210950736 1.6475953518 0.0000 2 48 0.1210950736 1.6475953518 0.0000 3 49 0.1210950736 1.6475953518 0.0000 4 50 0.1214200052 1.6520163062 0.0000 7 51 0.1214200052 1.6520163062 0.0000 8 52 0.1214200052 1.6520163062 0.0000 6 53 0.1275611658 1.7355717090 0.0000 5 54 0.1563632501 2.1274471077 0.0000 1 55 0.3701545668 5.0362490047 0.0000 1 56 0.3799539784 5.1695778389 0.0000 4 57 0.3799539784 5.1695778389 0.0000 2 58 0.3799539784 5.1695778389 0.0000 3 59 0.3801307771 5.1719833264 0.0000 7 60 0.3801307771 5.1719833264 0.0000 8 61 0.3801307771 5.1719833264 0.0000 6 62 0.3816769778 5.1930206246 0.0000 1 63 0.3847047482 5.2342158635 0.0000 7 64 0.3847047482 5.2342158635 0.0000 8 65 0.3847047482 5.2342158635 0.0000 6 66 0.4072739462 5.5412878572 0.0000 7 67 0.4072739462 5.5412878572 0.0000 8 68 0.4072739462 5.5412878573 0.0000 6 69 0.4074963675 5.5443140770 0.0000 1 70 0.4097605877 5.5751206045 0.0000 4 71 0.4097605877 5.5751206045 0.0000 2 72 0.4097605877 5.5751206045 0.0000 3 73 0.4141866742 5.6353410519 0.0000 1 74 0.4171851200 5.6761373054 0.0000 7 75 0.4171851200 5.6761373054 0.0000 8 76 0.4171851200 5.6761373055 0.0000 6 77 0.4308558007 5.8621378538 0.0000 7 78 0.4308558008 5.8621378546 0.0000 8 79 0.4308558008 5.8621378548 0.0000 6 80 0.4325787555 5.8855800312 0.0000 1 81 0.4352692489 5.9221863460 0.0000 1 Max and min values of charge density [e/bohr^3] 0.9677E-01 0.5191E-04 up Max and min values of charge density [e/bohr^3] 0.9526E-01 0.1456E-06 dn Hartree potential time [sec]: 0.65 Eigenvalue Energy = -11.29158095 [Ry] Hartree Energy = 10.03923839 [Ry] Integral_{Vxc*rho} = -23.12549926 [Ry] Exc = Integral{eps_xc*rho} = -29.19838678 [Ry] Electron-Ion energy = -53.00756419 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000177 [eV] Total Energy = -51.51275018 [Ry] Energy/atom = -12.97911438 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0072200143 0.0000681939 0- 7 dn SRE of pot. & charge weighted pot = 0.0068089625 0.0002965539 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 591 351 337 341 170 526 552 503 total = 3371 Diagonalization time [sec] : 42.84 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 592 310 311 327 231 509 484 482 total = 3246 Diagonalization time [sec] : 41.26 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0822 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2519662750 -3.4282027442 1.0000 1 2 -0.2277743697 -3.0990525194 1.0000 6 3 -0.2277743697 -3.0990525194 1.0000 7 4 -0.2277743697 -3.0990525194 1.0000 8 5 -0.2162204389 -2.9418520481 1.0000 1 6 -0.2115560747 -2.8783896418 1.0000 1 7 -0.2115560747 -2.8783896418 1.0000 1 8 -0.2094783054 -2.8501199270 1.0000 4 9 -0.2094783054 -2.8501199270 1.0000 3 10 -0.2094783054 -2.8501199270 1.0000 2 11 -0.2006116856 -2.7294824722 1.0000 6 12 -0.2006116856 -2.7294824722 1.0000 8 13 -0.2006116856 -2.7294824722 1.0000 7 14 -0.1988405897 -2.7053852947 1.0000 1 15 -0.1981102384 -2.6954482819 1.0000 1 16 -0.1981102384 -2.6954482819 1.0000 1 17 -0.1981069847 -2.6954040125 1.0000 6 18 -0.1981069847 -2.6954040125 1.0000 7 19 -0.1981069847 -2.6954040125 1.0000 8 20 -0.1955580555 -2.6607237918 1.0000 5 21 -0.1887958902 -2.5687191231 1.0000 4 22 -0.1887958902 -2.5687191231 1.0000 3 23 -0.1887958902 -2.5687191231 1.0000 2 24 -0.1878799038 -2.5562563947 1.0000 6 25 -0.1878799038 -2.5562563947 1.0000 7 26 -0.1878799038 -2.5562563947 1.0000 8 27 -0.1875054567 -2.5511617425 1.0000 1 28 -0.1790602181 -2.4362575155 1.0000 4 29 -0.1790602181 -2.4362575155 1.0000 3 30 -0.1790602181 -2.4362575155 1.0000 2 31 -0.1778888421 -2.4203200074 1.0000 5 32 -0.1770331967 -2.4086782678 1.0000 6 33 -0.1770331967 -2.4086782678 1.0000 8 34 -0.1770331967 -2.4086782678 1.0000 7 35 -0.1679028023 -2.2844519476 1.0000 1 36 0.0634383290 0.8631292171 0.0000 1 37 0.0634383290 0.8631292172 0.0000 1 38 0.0705875033 0.9603994527 0.0000 1 39 0.0727717224 0.9901175007 0.0000 8 40 0.0727717224 0.9901175007 0.0000 7 41 0.0727717224 0.9901175007 0.0000 6 42 0.0802170100 1.0914165942 0.0000 1 43 0.0825422182 1.1230529120 0.0000 8 44 0.0825422182 1.1230529120 0.0000 6 45 0.0825422182 1.1230529120 0.0000 7 46 0.0837901126 1.1400315139 0.0000 1 47 0.0837901126 1.1400315140 0.0000 1 48 0.0984114709 1.3389667907 0.0000 3 49 0.0984114709 1.3389667907 0.0000 2 50 0.0984114709 1.3389667907 0.0000 4 51 0.1042227679 1.4180341357 0.0000 8 52 0.1042227679 1.4180341357 0.0000 7 53 0.1042227679 1.4180341357 0.0000 6 54 0.1070065615 1.4559098750 0.0000 1 55 0.3791026064 5.1579942419 0.0000 7 56 0.3791026064 5.1579942419 0.0000 8 57 0.3791026064 5.1579942419 0.0000 6 58 0.3851403320 5.2401423291 0.0000 6 59 0.3851403320 5.2401423291 0.0000 7 60 0.3851403320 5.2401423291 0.0000 8 61 0.3853225106 5.2426210146 0.0000 1 62 0.3910174425 5.3201051197 0.0000 4 63 0.3910174426 5.3201051203 0.0000 3 64 0.3910174426 5.3201051212 0.0000 2 65 0.3919877900 5.3333074736 0.0000 4 66 0.3919877900 5.3333074736 0.0000 2 67 0.3919877900 5.3333074737 0.0000 3 68 0.3993491838 5.4334651247 0.0000 5 69 0.3994713323 5.4351270528 0.0000 6 70 0.3994713323 5.4351270528 0.0000 7 71 0.3994713323 5.4351270528 0.0000 8 72 0.3998678122 5.4405214793 0.0000 1 73 0.4007280673 5.4522259382 0.0000 1 74 0.4244336172 5.7747589086 0.0000 3 75 0.4244336172 5.7747589089 0.0000 4 76 0.4244336174 5.7747589113 0.0000 2 77 0.4301102875 5.8519945502 0.0000 6 78 0.4301102876 5.8519945505 0.0000 8 79 0.4301102879 5.8519945556 0.0000 7 80 0.4336927525 5.9007368516 0.0000 6 81 0.4336927525 5.9007368516 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2546060943 -3.4641195979 1.0000 1 2 -0.2423355426 -3.2971689250 1.0000 1 3 -0.2423355426 -3.2971689250 1.0000 1 4 -0.2364402761 -3.2169591083 1.0000 8 5 -0.2364402761 -3.2169591083 1.0000 6 6 -0.2364402761 -3.2169591083 1.0000 7 7 -0.2328270777 -3.1677986540 1.0000 1 8 -0.2297150008 -3.1254563573 1.0000 6 9 -0.2297150008 -3.1254563573 1.0000 8 10 -0.2297150008 -3.1254563573 1.0000 7 11 -0.2287302916 -3.1120586019 1.0000 1 12 -0.2287302916 -3.1120586019 1.0000 1 13 -0.2229668614 -3.0336425232 1.0000 3 14 -0.2229668614 -3.0336425232 1.0000 4 15 -0.2229668614 -3.0336425232 1.0000 2 16 -0.2200757098 -2.9943060918 1.0000 8 17 -0.2200757098 -2.9943060918 1.0000 7 18 -0.2200757098 -2.9943060918 1.0000 6 19 -0.2186901854 -2.9754549241 1.0000 1 20 -0.0075658141 -0.1029389537 0.0000 1 21 0.0125467503 0.1707085754 0.0000 6 22 0.0125467503 0.1707085754 0.0000 7 23 0.0125467503 0.1707085754 0.0000 8 24 0.0408512912 0.5558144978 0.0000 4 25 0.0408512912 0.5558144978 0.0000 3 26 0.0408512912 0.5558144978 0.0000 2 27 0.0420483957 0.5721020616 0.0000 1 28 0.0423186902 0.5757796349 0.0000 1 29 0.0423186902 0.5757796349 0.0000 1 30 0.0548974590 0.7469238478 0.0000 8 31 0.0548974590 0.7469238478 0.0000 7 32 0.0548974590 0.7469238478 0.0000 6 33 0.0601440988 0.8183085792 0.0000 6 34 0.0601440988 0.8183085792 0.0000 7 35 0.0601440988 0.8183085792 0.0000 8 36 0.0654011787 0.8898353567 0.0000 1 37 0.0654011787 0.8898353568 0.0000 1 38 0.0684175512 0.9308755182 0.0000 1 39 0.0695936248 0.9468769408 0.0000 5 40 0.0798510677 1.0864376563 0.0000 4 41 0.0798510677 1.0864376563 0.0000 3 42 0.0798510677 1.0864376563 0.0000 2 43 0.0856265131 1.1650172118 0.0000 6 44 0.0856265131 1.1650172118 0.0000 7 45 0.0856265131 1.1650172118 0.0000 8 46 0.1045736842 1.4228086330 0.0000 1 47 0.1214077650 1.6518497696 0.0000 4 48 0.1214077650 1.6518497696 0.0000 3 49 0.1214077650 1.6518497696 0.0000 2 50 0.1216932752 1.6557343636 0.0000 6 51 0.1216932752 1.6557343636 0.0000 8 52 0.1216932752 1.6557343636 0.0000 7 53 0.1278664974 1.7397259900 0.0000 5 54 0.1565172065 2.1295418082 0.0000 1 55 0.3700892043 5.0353596958 0.0000 1 56 0.3799159928 5.1690610145 0.0000 2 57 0.3799159928 5.1690610145 0.0000 4 58 0.3799159928 5.1690610145 0.0000 3 59 0.3800905863 5.1714364994 0.0000 6 60 0.3800905863 5.1714364994 0.0000 7 61 0.3800905863 5.1714364994 0.0000 8 62 0.3816330178 5.1924225129 0.0000 1 63 0.3846708823 5.2337550904 0.0000 6 64 0.3846708823 5.2337550904 0.0000 7 65 0.3846708823 5.2337550904 0.0000 8 66 0.4073036163 5.5416915423 0.0000 8 67 0.4073036163 5.5416915423 0.0000 6 68 0.4073036163 5.5416915423 0.0000 7 69 0.4075099856 5.5444993622 0.0000 1 70 0.4097930025 5.5755616329 0.0000 4 71 0.4097930025 5.5755616329 0.0000 2 72 0.4097930025 5.5755616329 0.0000 3 73 0.4142200843 5.6357956230 0.0000 1 74 0.4172104778 5.6764823190 0.0000 6 75 0.4172104778 5.6764823190 0.0000 8 76 0.4172104778 5.6764823190 0.0000 7 77 0.4308590586 5.8621821794 0.0000 6 78 0.4308590586 5.8621821795 0.0000 8 79 0.4308590588 5.8621821816 0.0000 7 80 0.4326231573 5.8861841540 0.0000 1 81 0.4352041474 5.9213005890 0.0000 1 Max and min values of charge density [e/bohr^3] 0.9676E-01 0.5189E-04 up Max and min values of charge density [e/bohr^3] 0.9528E-01 0.1444E-06 dn Hartree potential time [sec]: 0.66 Eigenvalue Energy = -11.29728532 [Ry] Hartree Energy = 10.03988093 [Ry] Integral_{Vxc*rho} = -23.12782678 [Ry] Exc = Integral{eps_xc*rho} = -29.19943901 [Ry] Electron-Ion energy = -53.00908583 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000016 [eV] Total Energy = -51.51275080 [Ry] Energy/atom = -12.97911453 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0014360020 0.0000261752 0- 8 dn SRE of pot. & charge weighted pot = 0.0016289857 0.0000252133 Time for self-consistent field [sec] : 874.23 Coordinates, forces, torque ============================ symmetrizing forces according to symmetry operations total (net) force [Ry/bohr]: 0.000000 0.000000 0.000000 coordinates and total forces (after setting net force to zero) -atom- ----x---- ----y---- ----z----- ----Fx---- ----Fy---- ----Fz--- [bohr] [Ry/bohr] 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 8.124110 0.000000 0.000000 0.001593 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.001593 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.001593 0.000000 5 8.124110 8.124110 0.000000 0.000796 0.000796 0.000000 6 -8.124110 8.124110 0.000000 -0.000796 0.000796 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.001593 0.000000 8 8.124110 -8.124110 0.000000 0.000796 -0.000796 0.000000 9 -8.124110 -8.124110 0.000000 -0.000796 -0.000796 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.001593 11 8.124110 0.000000 8.124110 0.000796 0.000000 0.000796 12 -8.124110 0.000000 8.124110 -0.000796 0.000000 0.000796 13 0.000000 8.124110 8.124110 0.000000 0.000796 0.000796 14 8.124110 8.124110 8.124110 0.000402 0.000402 0.000402 15 -8.124110 8.124110 8.124110 -0.000402 0.000402 0.000402 16 0.000000 -8.124110 8.124110 0.000000 -0.000796 0.000796 17 8.124110 -8.124110 8.124110 0.000402 -0.000402 0.000402 18 -8.124110 -8.124110 8.124110 -0.000402 -0.000402 0.000402 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.001593 20 8.124110 0.000000 -8.124110 0.000796 0.000000 -0.000796 21 -8.124110 0.000000 -8.124110 -0.000796 0.000000 -0.000796 22 0.000000 8.124110 -8.124110 0.000000 0.000796 -0.000796 23 8.124110 8.124110 -8.124110 0.000402 0.000402 -0.000402 24 -8.124110 8.124110 -8.124110 -0.000402 0.000402 -0.000402 25 0.000000 -8.124110 -8.124110 0.000000 -0.000796 -0.000796 26 8.124110 -8.124110 -8.124110 0.000402 -0.000402 -0.000402 27 -8.124110 -8.124110 -8.124110 -0.000402 -0.000402 -0.000402 28 4.062055 4.062055 4.062055 0.000093 0.000093 0.000093 29 -12.186164 4.062055 4.062055 0.000000 -0.000002 -0.000002 30 -4.062055 4.062055 4.062055 -0.000093 0.000093 0.000093 31 4.062055 -12.186164 4.062055 -0.000002 0.000000 -0.000002 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 -0.000006 33 -4.062055 -12.186164 4.062055 0.000002 0.000000 -0.000002 34 4.062055 -4.062055 4.062055 0.000093 -0.000093 0.000093 35 -12.186164 -4.062055 4.062055 0.000000 0.000002 -0.000002 36 -4.062055 -4.062055 4.062055 -0.000093 -0.000093 0.000093 37 4.062055 4.062055 -12.186164 -0.000002 -0.000002 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 -0.000006 0.000000 39 -4.062055 4.062055 -12.186164 0.000002 -0.000002 0.000000 40 4.062055 -12.186164 -12.186164 -0.000006 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 0.000006 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 -0.000002 0.000002 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 0.000006 0.000000 45 -4.062055 -4.062055 -12.186164 0.000002 0.000002 0.000000 46 4.062055 4.062055 -4.062055 0.000093 0.000093 -0.000093 47 -12.186164 4.062055 -4.062055 0.000000 -0.000002 0.000002 48 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