================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 12:29:36 -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 0.472432 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= 890 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: ---------------------- 132651 g-vectors are set up in 3276 stars - kmax = 25 25 25 Input grid spacing: 0.472 bohr Final grid spacings: 0.487 0.487 0.487 bohr Number of grid points along each direction: 50 50 50 Setup messages: --------------- The Hamiltonian matrix size is 125000 reduced size is 15625 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 = -25 -25 -25 pbc shift [latt. vect. units] = -0.4900 -0.4900 -0.4900 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 292 Sizes of all non-local blocks 280 292 292 292 282 282 292 282 282 292 282 282 282 281 281 282 281 281 292 282 282 282 281 281 282 281 281 281 282 281 282 292 282 281 282 281 282 292 282 292 280 292 282 292 282 281 282 281 282 292 282 281 282 281 Memory usage: ------------- estimated memory usage (no MPI) : 50.70 MB in fft for local potential n = 50 50 50 max and min of potential 0.0872 -1.6597 total electrons from atomic density is 54.00516 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.1029E+00 0.1550E-03 up Max and min values of charge density [e/bohr^3] 0.5406E-01 0.1550E-03 dn Hartree potential time [sec]: 0.36 Setup time [sec] : 31.32 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 462 629 642 620 480 687 740 704 total = 4964 Number of converged eigen-pairs per representation: 13 13 11 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 922 735 0 0 0 585 643 661 total = 3546 Number of converged eigen-pairs per representation: 16 13 11 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 835 0 0 0 0 640 633 617 total = 2725 Number of converged eigen-pairs per representation: 20 13 11 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 767 0 0 0 0 0 0 0 total = 767 Number of converged eigen-pairs per representation: 25 13 11 11 11 16 16 16 total = 119 Number of matrix-vector multiplications: 738 0 0 0 0 0 0 0 total = 738 Diagonalization time [sec] : 301.04 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 477 632 662 639 625 760 721 721 total = 5237 Number of converged eigen-pairs per representation: 13 11 13 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 722 0 684 0 0 666 616 608 total = 3296 Number of converged eigen-pairs per representation: 16 11 13 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 673 0 0 0 0 616 595 613 total = 2497 Number of converged eigen-pairs per representation: 20 11 13 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 796 0 0 0 0 0 0 0 total = 796 Number of converged eigen-pairs per representation: 25 11 13 11 11 16 16 16 total = 119 Number of matrix-vector multiplications: 744 0 0 0 0 0 0 0 total = 744 Diagonalization time [sec] : 296.00 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 -0.2342682002 -3.1874062777 1.0000 1 2 -0.2052757592 -2.7929409250 1.0000 8 3 -0.2052757592 -2.7929409250 1.0000 6 4 -0.2052757592 -2.7929409250 1.0000 7 5 -0.2017033245 -2.7443350928 1.0000 1 6 -0.1957178720 -2.6628982223 1.0000 1 7 -0.1957178720 -2.6628982223 1.0000 1 8 -0.1848983624 -2.5156901397 1.0000 2 9 -0.1848983624 -2.5156901397 1.0000 3 10 -0.1848983624 -2.5156901397 1.0000 4 11 -0.1791825810 -2.4379223601 1.0000 7 12 -0.1791825810 -2.4379223601 1.0000 8 13 -0.1791825810 -2.4379223601 1.0000 6 14 -0.1771529104 -2.4103070682 1.0000 1 15 -0.1758751540 -2.3929221702 1.0000 6 16 -0.1758751540 -2.3929221702 1.0000 7 17 -0.1758751540 -2.3929221702 1.0000 8 18 -0.1758720796 -2.3928803402 1.0000 1 19 -0.1758720796 -2.3928803402 1.0000 1 20 -0.1702374001 -2.3162160184 1.0000 5 21 -0.1642830929 -2.2352029059 1.0000 4 22 -0.1642830929 -2.2352029059 1.0000 3 23 -0.1642830929 -2.2352029059 1.0000 2 24 -0.1632198611 -2.2207367867 1.0000 8 25 -0.1632198611 -2.2207367867 1.0000 7 26 -0.1632198611 -2.2207367867 1.0000 6 27 -0.1628881229 -2.2162232224 1.0000 1 28 -0.1536486655 -2.0905130135 1.0000 3 29 -0.1536486655 -2.0905130135 1.0000 2 30 -0.1536486655 -2.0905130135 1.0000 4 31 -0.1524883822 -2.0747264310 1.0000 5 32 -0.1518475037 -2.0660067661 1.0000 8 33 -0.1518475037 -2.0660067661 1.0000 7 34 -0.1518475037 -2.0660067661 1.0000 6 35 -0.1454903742 -1.9795129327 1.0000 1 36 -0.1033575082 -1.4062615854 0.0001 1 37 -0.1033575082 -1.4062615854 0.0001 1 38 -0.1025153443 -1.3948032715 0.0000 8 39 -0.1025153443 -1.3948032715 0.0000 6 40 -0.1025153443 -1.3948032715 0.0000 7 41 -0.1021971752 -1.3904743269 0.0000 1 42 -0.1015933130 -1.3822582976 0.0000 6 43 -0.1015933130 -1.3822582976 0.0000 8 44 -0.1015933130 -1.3822582976 0.0000 7 45 -0.1015778373 -1.3820477389 0.0000 1 46 -0.1015778373 -1.3820477389 0.0000 1 47 -0.0956735073 -1.3017146059 0.0000 4 48 -0.0956735073 -1.3017146059 0.0000 3 49 -0.0956735073 -1.3017146059 0.0000 2 50 -0.0939011296 -1.2775999892 0.0000 7 51 -0.0939011296 -1.2775999892 0.0000 8 52 -0.0939011296 -1.2775999892 0.0000 6 53 -0.0934646293 -1.2716610539 0.0000 1 54 -0.0853820050 -1.1616904837 0.0000 1 55 0.3956549088 5.3832015583 0.0000 7 56 0.3956549088 5.3832015583 0.0000 8 57 0.3956549088 5.3832015583 0.0000 6 58 0.3958920145 5.3864275704 0.0000 6 59 0.3958920145 5.3864275704 0.0000 7 60 0.3958920145 5.3864275704 0.0000 8 61 0.3959173963 5.3867729099 0.0000 1 62 0.3962390924 5.3911498436 0.0000 4 63 0.3962390924 5.3911498436 0.0000 3 64 0.3962390924 5.3911498436 0.0000 2 65 0.3969024524 5.4001753874 0.0000 1 66 0.4048020089 5.5076551725 0.0000 4 67 0.4048020089 5.5076551725 0.0000 2 68 0.4048020089 5.5076551725 0.0000 3 69 0.4059171107 5.5228270252 0.0000 6 70 0.4059171107 5.5228270252 0.0000 8 71 0.4059171107 5.5228270252 0.0000 7 72 0.4074790181 5.5440780245 0.0000 1 73 0.4091428269 5.5667154739 0.0000 5 74 0.4095687900 5.5725110430 0.0000 6 75 0.4095687900 5.5725110430 0.0000 7 76 0.4095687900 5.5725110430 0.0000 8 77 0.4100456451 5.5789990388 0.0000 1 78 0.4125286781 5.6127826886 0.0000 4 79 0.4125286781 5.6127826886 0.0000 2 80 0.4125286781 5.6127826886 0.0000 3 81 0.4133397328 5.6238177368 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1764327088 -2.4005081493 1.0000 1 2 -0.1485937451 -2.0217367770 1.0000 1 3 -0.1485937451 -2.0217367770 1.0000 1 4 -0.1404741526 -1.9112632255 1.0000 8 5 -0.1404741526 -1.9112632255 1.0000 6 6 -0.1404741526 -1.9112632255 1.0000 7 7 -0.1364080221 -1.8559402665 1.0000 1 8 -0.1254583759 -1.7069615710 1.0000 8 9 -0.1254583759 -1.7069615710 1.0000 6 10 -0.1254583759 -1.7069615710 1.0000 7 11 -0.1254455938 -1.7067876599 1.0000 1 12 -0.1254455938 -1.7067876599 1.0000 1 13 -0.1158885775 -1.5767568075 1.0000 2 14 -0.1158885775 -1.5767568075 1.0000 4 15 -0.1158885775 -1.5767568075 1.0000 3 16 -0.1131247825 -1.5391531663 1.0000 8 17 -0.1131247825 -1.5391531663 1.0000 7 18 -0.1131247825 -1.5391531663 1.0000 6 19 -0.1120440206 -1.5244485361 0.9997 1 20 -0.0833604057 -1.1341850077 0.0000 1 21 -0.0642502097 -0.8741755035 0.0000 6 22 -0.0642502097 -0.8741755035 0.0000 8 23 -0.0642502097 -0.8741755035 0.0000 7 24 -0.0434915985 -0.5917379903 0.0000 2 25 -0.0434915985 -0.5917379903 0.0000 4 26 -0.0434915985 -0.5917379903 0.0000 3 27 -0.0240426262 -0.3271191633 0.0000 1 28 -0.0240426262 -0.3271191633 0.0000 1 29 -0.0227831268 -0.3099826672 0.0000 5 30 -0.0205382152 -0.2794388481 0.0000 8 31 -0.0205382152 -0.2794388481 0.0000 7 32 -0.0205382152 -0.2794388481 0.0000 6 33 -0.0202575751 -0.2756205151 0.0000 1 34 -0.0187015808 -0.2544499681 0.0000 7 35 -0.0187015808 -0.2544499681 0.0000 8 36 -0.0187015808 -0.2544499681 0.0000 6 37 -0.0186500028 -0.2537482082 0.0000 1 38 -0.0186500028 -0.2537482082 0.0000 1 39 -0.0135919125 -0.1849288425 0.0000 1 40 -0.0080215937 -0.1091401994 0.0000 2 41 -0.0080215937 -0.1091401994 0.0000 4 42 -0.0080215937 -0.1091401994 0.0000 3 43 -0.0057751494 -0.0785755276 0.0000 7 44 -0.0057751494 -0.0785755276 0.0000 6 45 -0.0057751494 -0.0785755276 0.0000 8 46 -0.0049051448 -0.0667384186 0.0000 1 47 0.0064607726 0.0879039804 0.0000 2 48 0.0064607726 0.0879039804 0.0000 4 49 0.0064607726 0.0879039804 0.0000 3 50 0.0076008986 0.1034163065 0.0000 6 51 0.0076008986 0.1034163065 0.0000 7 52 0.0076008986 0.1034163065 0.0000 8 53 0.0094175805 0.1281337173 0.0000 5 54 0.0308648671 0.4199412094 0.0000 1 55 0.3898005699 5.3035485941 0.0000 1 56 0.3906649722 5.3153094782 0.0000 2 57 0.3906649722 5.3153094782 0.0000 3 58 0.3906649722 5.3153094782 0.0000 4 59 0.3909970818 5.3198280962 0.0000 6 60 0.3909970818 5.3198280962 0.0000 7 61 0.3909970818 5.3198280962 0.0000 8 62 0.3910104094 5.3200094279 0.0000 1 63 0.3913037810 5.3240009830 0.0000 8 64 0.3913037810 5.3240009830 0.0000 7 65 0.3913037810 5.3240009830 0.0000 6 66 0.4181788406 5.6896576692 0.0000 1 67 0.4183776270 5.6923623178 0.0000 8 68 0.4183776270 5.6923623178 0.0000 6 69 0.4183776270 5.6923623178 0.0000 7 70 0.4191285163 5.7025787674 0.0000 2 71 0.4191285163 5.7025787674 0.0000 4 72 0.4191285163 5.7025787674 0.0000 3 73 0.4199636909 5.7139419862 0.0000 1 74 0.4206089647 5.7227214525 0.0000 7 75 0.4206089647 5.7227214526 0.0000 6 76 0.4206089648 5.7227214537 0.0000 8 77 0.4233216890 5.7596302358 0.0000 1 78 0.4258584196 5.7941444853 0.0000 8 79 0.4258584196 5.7941444855 0.0000 7 80 0.4258584196 5.7941444857 0.0000 6 81 0.4270637787 5.8105443598 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1243E+00 0.1078E-03 up Max and min values of charge density [e/bohr^3] 0.9168E-01 0.2349E-04 dn Hartree potential time [sec]: 1.33 Eigenvalue Energy = -8.57989922 [Ry] Hartree Energy = 9.10961247 [Ry] Integral_{Vxc*rho} = -20.15925803 [Ry] Exc = Integral{eps_xc*rho} = -27.59426315 [Ry] Electron-Ion energy = -50.18144249 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.80562241 [eV] Total Energy = -51.11498015 [Ry] Energy/atom = -12.87889253 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.2946807196 0.0299589204 0- 1 dn SRE of pot. & charge weighted pot = 2.0026412971 0.1151436771 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 677 458 414 387 219 650 632 640 total = 4077 Diagonalization time [sec] : 91.44 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 706 402 369 409 299 635 617 658 total = 4095 Diagonalization time [sec] : 91.97 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 -0.2334859762 -3.1767634946 1.0000 1 2 -0.2064242617 -2.8085672195 1.0000 6 3 -0.2064242617 -2.8085672195 1.0000 8 4 -0.2064242617 -2.8085672195 1.0000 7 5 -0.2008129669 -2.7322210646 1.0000 1 6 -0.1961986930 -2.6694401772 1.0000 1 7 -0.1961986930 -2.6694401772 1.0000 1 8 -0.1869758241 -2.5439556674 1.0000 3 9 -0.1869758241 -2.5439556674 1.0000 4 10 -0.1869758241 -2.5439556674 1.0000 2 11 -0.1815689285 -2.4703905280 1.0000 6 12 -0.1815689285 -2.4703905280 1.0000 8 13 -0.1815689285 -2.4703905280 1.0000 7 14 -0.1792395339 -2.4386972510 1.0000 6 15 -0.1792395339 -2.4386972510 1.0000 8 16 -0.1792395339 -2.4386972510 1.0000 7 17 -0.1782420451 -2.4251256172 1.0000 1 18 -0.1779085100 -2.4205876058 1.0000 1 19 -0.1779085100 -2.4205876058 1.0000 1 20 -0.1725754488 -2.3480270412 1.0000 5 21 -0.1684460755 -2.2918436135 1.0000 3 22 -0.1684460755 -2.2918436135 1.0000 4 23 -0.1684460755 -2.2918436135 1.0000 2 24 -0.1668436340 -2.2700411156 1.0000 6 25 -0.1668436340 -2.2700411156 1.0000 8 26 -0.1668436340 -2.2700411156 1.0000 7 27 -0.1641203177 -2.2329882179 1.0000 1 28 -0.1545107342 -2.1022421474 1.0000 3 29 -0.1545107342 -2.1022421474 1.0000 4 30 -0.1545107342 -2.1022421474 1.0000 2 31 -0.1532212358 -2.0846974897 1.0000 5 32 -0.1520587240 -2.0688805867 1.0000 6 33 -0.1520587240 -2.0688805867 1.0000 8 34 -0.1520587240 -2.0688805867 1.0000 7 35 -0.1428745468 -1.9439225095 1.0000 1 36 -0.0776707364 -1.0567725053 0.0000 1 37 -0.0776707364 -1.0567725053 0.0000 1 38 -0.0741485138 -1.0088498495 0.0000 7 39 -0.0741485138 -1.0088498495 0.0000 8 40 -0.0741485138 -1.0088498495 0.0000 6 41 -0.0736296955 -1.0017909116 0.0000 7 42 -0.0736296955 -1.0017909116 0.0000 8 43 -0.0736296955 -1.0017909116 0.0000 6 44 -0.0694006646 -0.9442515619 0.0000 1 45 -0.0668520893 -0.9095761567 0.0000 1 46 -0.0668520893 -0.9095761566 0.0000 1 47 -0.0661430253 -0.8999287740 0.0000 2 48 -0.0661430253 -0.8999287740 0.0000 4 49 -0.0661430253 -0.8999287740 0.0000 3 50 -0.0607899894 -0.8270964376 0.0000 1 51 -0.0580475402 -0.7897832225 0.0000 7 52 -0.0580475402 -0.7897832225 0.0000 8 53 -0.0580475402 -0.7897832225 0.0000 6 54 -0.0551621043 -0.7505245594 0.0000 1 55 0.3950528166 5.3750096124 0.0000 7 56 0.3950528167 5.3750096130 0.0000 6 57 0.3950528168 5.3750096142 0.0000 8 58 0.3951056938 5.3757290488 0.0000 7 59 0.3951056938 5.3757290491 0.0000 8 60 0.3951056941 5.3757290522 0.0000 6 61 0.3952938296 5.3782887861 0.0000 3 62 0.3952938296 5.3782887861 0.0000 2 63 0.3952938296 5.3782887861 0.0000 4 64 0.3952978979 5.3783441388 0.0000 1 65 0.3959459524 5.3871614393 0.0000 1 66 0.4038286009 5.4944111788 0.0000 2 67 0.4038286010 5.4944111789 0.0000 4 68 0.4038286010 5.4944111795 0.0000 3 69 0.4065175472 5.5309964432 0.0000 6 70 0.4065175472 5.5309964432 0.0000 7 71 0.4065175472 5.5309964441 0.0000 8 72 0.4075684844 5.5452952855 0.0000 5 73 0.4091676921 5.5670537857 0.0000 1 74 0.4114819895 5.5985416533 0.0000 7 75 0.4114819895 5.5985416534 0.0000 8 76 0.4114819896 5.5985416535 0.0000 6 77 0.4124926302 5.6122922281 0.0000 1 78 0.4136398627 5.6279012446 0.0000 3 79 0.4136398627 5.6279012446 0.0000 2 80 0.4136398628 5.6279012448 0.0000 4 81 0.4153682444 5.6514172596 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1960938662 -2.6680139251 1.0000 1 2 -0.1755360585 -2.3883085050 1.0000 1 3 -0.1755360585 -2.3883085050 1.0000 1 4 -0.1679407360 -2.2849680657 1.0000 7 5 -0.1679407360 -2.2849680657 1.0000 8 6 -0.1679407360 -2.2849680657 1.0000 6 7 -0.1610508163 -2.1912251961 1.0000 1 8 -0.1584487640 -2.1558221926 1.0000 7 9 -0.1584487640 -2.1558221926 1.0000 8 10 -0.1584487640 -2.1558221926 1.0000 6 11 -0.1537650706 -2.0920967982 1.0000 1 12 -0.1537650706 -2.0920967982 1.0000 1 13 -0.1499308312 -2.0399289033 1.0000 2 14 -0.1499308312 -2.0399289033 1.0000 4 15 -0.1499308312 -2.0399289033 1.0000 3 16 -0.1425770654 -1.9398750358 1.0000 8 17 -0.1425770654 -1.9398750358 1.0000 7 18 -0.1425770654 -1.9398750358 1.0000 6 19 -0.1398935022 -1.9033630116 1.0000 1 20 -0.0667085101 -0.9076226468 0.0000 1 21 -0.0483473794 -0.6578047752 0.0000 6 22 -0.0483473794 -0.6578047752 0.0000 8 23 -0.0483473794 -0.6578047752 0.0000 7 24 -0.0263342506 -0.3582985466 0.0000 3 25 -0.0263342506 -0.3582985466 0.0000 4 26 -0.0263342506 -0.3582985466 0.0000 2 27 -0.0156913711 -0.2134936567 0.0000 1 28 -0.0156913711 -0.2134936566 0.0000 1 29 -0.0120017691 -0.1632936706 0.0000 1 30 -0.0103072393 -0.1402382366 0.0000 6 31 -0.0103072393 -0.1402382366 0.0000 8 32 -0.0103072393 -0.1402382366 0.0000 7 33 -0.0073184107 -0.0995728317 0.0000 6 34 -0.0073184107 -0.0995728317 0.0000 8 35 -0.0073184107 -0.0995728316 0.0000 7 36 -0.0042055459 -0.0572198160 0.0000 5 37 -0.0038169330 -0.0519324267 0.0000 1 38 -0.0038169330 -0.0519324266 0.0000 1 39 -0.0004975435 -0.0067694780 0.0000 1 40 0.0054087558 0.0735904498 0.0000 3 41 0.0054087558 0.0735904498 0.0000 4 42 0.0054087558 0.0735904498 0.0000 2 43 0.0093747524 0.1275510068 0.0000 6 44 0.0093747524 0.1275510068 0.0000 8 45 0.0093747524 0.1275510068 0.0000 7 46 0.0195401068 0.2658587850 0.0000 1 47 0.0308625619 0.4199098446 0.0000 3 48 0.0308625619 0.4199098446 0.0000 4 49 0.0308625619 0.4199098446 0.0000 2 50 0.0330200623 0.4492643641 0.0000 6 51 0.0330200623 0.4492643641 0.0000 8 52 0.0330200623 0.4492643641 0.0000 7 53 0.0346260055 0.4711145059 0.0000 5 54 0.0576522684 0.7844052332 0.0000 1 55 0.3835581432 5.2186153848 0.0000 1 56 0.3884231053 5.2848070860 0.0000 2 57 0.3884231053 5.2848070860 0.0000 4 58 0.3884231053 5.2848070860 0.0000 3 59 0.3894309598 5.2985197533 0.0000 7 60 0.3894309598 5.2985197533 0.0000 8 61 0.3894309598 5.2985197533 0.0000 6 62 0.3898796174 5.3046240979 0.0000 1 63 0.3913334075 5.3244040754 0.0000 7 64 0.3913334075 5.3244040754 0.0000 8 65 0.3913334075 5.3244040754 0.0000 6 66 0.4136289700 5.6277530403 0.0000 8 67 0.4136289700 5.6277530403 0.0000 7 68 0.4136289700 5.6277530403 0.0000 6 69 0.4140812451 5.6339066041 0.0000 1 70 0.4151989977 5.6491145228 0.0000 4 71 0.4151989977 5.6491145228 0.0000 3 72 0.4151989977 5.6491145229 0.0000 2 73 0.4158925008 5.6585501877 0.0000 1 74 0.4183142145 5.6914995394 0.0000 8 75 0.4183142145 5.6914995394 0.0000 6 76 0.4183142145 5.6914995395 0.0000 7 77 0.4255136306 5.7894533558 0.0000 1 78 0.4293058252 5.8410491962 0.0000 8 79 0.4293058252 5.8410491962 0.0000 6 80 0.4293058252 5.8410491962 0.0000 7 81 0.4294577593 5.8431163816 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1237E+00 0.8224E-04 up Max and min values of charge density [e/bohr^3] 0.1031E+00 0.3147E-05 dn Hartree potential time [sec]: 1.32 Eigenvalue Energy = -9.19408272 [Ry] Hartree Energy = 9.44841131 [Ry] Integral_{Vxc*rho} = -21.41576668 [Ry] Exc = Integral{eps_xc*rho} = -28.29743283 [Ry] Electron-Ion energy = -51.24979651 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.06449284 [eV] Total Energy = -51.37094548 [Ry] Energy/atom = -12.94338537 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3661016091 0.0257163743 0- 2 dn SRE of pot. & charge weighted pot = 1.4126165115 0.0787256018 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 705 415 403 395 227 618 628 628 total = 4019 Diagonalization time [sec] : 90.48 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 698 367 423 368 357 648 633 602 total = 4096 Diagonalization time [sec] : 91.80 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0709 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2393984496 -3.2572074255 1.0000 1 2 -0.2139903189 -2.9115094805 1.0000 8 3 -0.2139903189 -2.9115094805 1.0000 6 4 -0.2139903189 -2.9115094804 1.0000 7 5 -0.2056903108 -2.7985812305 1.0000 1 6 -0.2013067699 -2.7389396500 1.0000 1 7 -0.2013067699 -2.7389396499 1.0000 1 8 -0.1949625927 -2.6526220444 1.0000 3 9 -0.1949625927 -2.6526220444 1.0000 2 10 -0.1949625927 -2.6526220444 1.0000 4 11 -0.1883357167 -2.5624580944 1.0000 8 12 -0.1883357167 -2.5624580943 1.0000 6 13 -0.1883357167 -2.5624580942 1.0000 7 14 -0.1861616525 -2.5328782119 1.0000 1 15 -0.1861616525 -2.5328782117 1.0000 1 16 -0.1861005585 -2.5320469791 1.0000 8 17 -0.1861005585 -2.5320469791 1.0000 6 18 -0.1861005585 -2.5320469790 1.0000 7 19 -0.1858079602 -2.5280659454 1.0000 1 20 -0.1805483145 -2.4565042580 1.0000 5 21 -0.1757016157 -2.3905610432 1.0000 3 22 -0.1757016157 -2.3905610432 1.0000 2 23 -0.1757016157 -2.3905610432 1.0000 4 24 -0.1751752979 -2.3834000683 1.0000 8 25 -0.1751752979 -2.3834000682 1.0000 6 26 -0.1751752979 -2.3834000681 1.0000 7 27 -0.1740540142 -2.3681441067 1.0000 1 28 -0.1636131149 -2.2260873182 1.0000 3 29 -0.1636131149 -2.2260873181 1.0000 2 30 -0.1636131149 -2.2260873181 1.0000 4 31 -0.1621351877 -2.2059789365 1.0000 5 32 -0.1617146178 -2.2002567466 1.0000 8 33 -0.1617146178 -2.2002567465 1.0000 6 34 -0.1617146178 -2.2002567464 1.0000 7 35 -0.1523460837 -2.0727903459 1.0000 1 36 -0.0242937681 -0.3305361507 0.0000 1 37 -0.0242937681 -0.3305361506 0.0000 1 38 -0.0183995758 -0.2503409479 0.0000 7 39 -0.0183995758 -0.2503409479 0.0000 8 40 -0.0183995758 -0.2503409479 0.0000 6 41 -0.0150515369 -0.2047882005 0.0000 8 42 -0.0150515369 -0.2047882005 0.0000 7 43 -0.0150515369 -0.2047882005 0.0000 6 44 -0.0129071646 -0.1756122999 0.0000 1 45 -0.0113942398 -0.1550277477 0.0000 1 46 -0.0094862318 -0.1290677723 0.0000 1 47 -0.0094862318 -0.1290677723 0.0000 1 48 -0.0048187681 -0.0655631946 0.0000 2 49 -0.0048187681 -0.0655631946 0.0000 3 50 -0.0048187681 -0.0655631945 0.0000 4 51 0.0031820187 0.0432939101 0.0000 7 52 0.0031820187 0.0432939101 0.0000 6 53 0.0031820187 0.0432939101 0.0000 8 54 0.0063365166 0.0862133777 0.0000 1 55 0.3901899103 5.3088458815 0.0000 8 56 0.3901899103 5.3088458815 0.0000 6 57 0.3901899103 5.3088458815 0.0000 7 58 0.3918221418 5.3310536965 0.0000 6 59 0.3918221418 5.3310536965 0.0000 7 60 0.3918221418 5.3310536965 0.0000 8 61 0.3924439423 5.3395137904 0.0000 1 62 0.3941630823 5.3629040655 0.0000 3 63 0.3941630823 5.3629040655 0.0000 4 64 0.3941630823 5.3629040655 0.0000 2 65 0.3978275695 5.4127623447 0.0000 1 66 0.3999495530 5.4416336289 0.0000 2 67 0.3999495530 5.4416336289 0.0000 4 68 0.3999495531 5.4416336290 0.0000 3 69 0.4036519480 5.4920076738 0.0000 8 70 0.4036519480 5.4920076738 0.0000 7 71 0.4036519480 5.4920076742 0.0000 6 72 0.4050372136 5.5108553210 0.0000 5 73 0.4066369843 5.5326214807 0.0000 1 74 0.4173170349 5.6779321141 0.0000 7 75 0.4173170350 5.6779321143 0.0000 6 76 0.4173170351 5.6779321158 0.0000 8 77 0.4173566437 5.6784710227 0.0000 2 78 0.4173566437 5.6784710227 0.0000 4 79 0.4173566440 5.6784710275 0.0000 3 80 0.4193899678 5.7061360240 0.0000 1 81 0.4212234271 5.7310817042 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2248123511 -3.0587518860 1.0000 1 2 -0.2094280967 -2.8494367982 1.0000 1 3 -0.2094280967 -2.8494367981 1.0000 1 4 -0.2027202797 -2.7581715812 1.0000 8 5 -0.2027202797 -2.7581715812 1.0000 6 6 -0.2027202797 -2.7581715812 1.0000 7 7 -0.1977615686 -2.6907043497 1.0000 1 8 -0.1952716852 -2.6568274949 1.0000 8 9 -0.1952716852 -2.6568274948 1.0000 7 10 -0.1952716852 -2.6568274948 1.0000 6 11 -0.1922568751 -2.6158085910 1.0000 1 12 -0.1922568751 -2.6158085910 1.0000 1 13 -0.1877741948 -2.5548181396 1.0000 2 14 -0.1877741948 -2.5548181396 1.0000 3 15 -0.1877741948 -2.5548181395 1.0000 4 16 -0.1826069943 -2.4845142437 1.0000 8 17 -0.1826069943 -2.4845142436 1.0000 6 18 -0.1826069943 -2.4845142436 1.0000 7 19 -0.1807652077 -2.4594552628 1.0000 1 20 -0.0416528280 -0.5667200474 0.0000 1 21 -0.0241201560 -0.3281740186 0.0000 8 22 -0.0241201560 -0.3281740185 0.0000 6 23 -0.0241201560 -0.3281740184 0.0000 7 24 -0.0002030264 -0.0027623363 0.0000 3 25 -0.0002030264 -0.0027623362 0.0000 2 26 -0.0002030264 -0.0027623362 0.0000 4 27 0.0040609817 0.0552529054 0.0000 1 28 0.0040609817 0.0552529054 0.0000 1 29 0.0055566603 0.0756028081 0.0000 1 30 0.0126697490 0.1723820709 0.0000 8 31 0.0126697490 0.1723820710 0.0000 6 32 0.0126697490 0.1723820710 0.0000 7 33 0.0164710429 0.2241017150 0.0000 8 34 0.0164710429 0.2241017150 0.0000 6 35 0.0164710429 0.2241017150 0.0000 7 36 0.0216989728 0.2952318840 0.0000 1 37 0.0216989728 0.2952318843 0.0000 1 38 0.0237939201 0.3237353178 0.0000 5 39 0.0244307320 0.3323996536 0.0000 1 40 0.0319276710 0.4344015064 0.0000 3 41 0.0319276710 0.4344015064 0.0000 2 42 0.0319276710 0.4344015064 0.0000 4 43 0.0370468371 0.5040518559 0.0000 8 44 0.0370468371 0.5040518561 0.0000 6 45 0.0370468371 0.5040518562 0.0000 7 46 0.0560945338 0.7632110077 0.0000 1 47 0.0690828152 0.9399269673 0.0000 3 48 0.0690828152 0.9399269673 0.0000 2 49 0.0690828152 0.9399269673 0.0000 4 50 0.0703631517 0.9573469695 0.0000 8 51 0.0703631517 0.9573469696 0.0000 6 52 0.0703631517 0.9573469697 0.0000 7 53 0.0746044186 1.0150527984 0.0000 5 54 0.1017167784 1.3839381438 0.0000 1 55 0.3773313838 5.1338953421 0.0000 1 56 0.3851202569 5.2398691913 0.0000 2 57 0.3851202569 5.2398691913 0.0000 4 58 0.3851202569 5.2398691913 0.0000 3 59 0.3855539354 5.2457697344 0.0000 7 60 0.3855539354 5.2457697344 0.0000 8 61 0.3855539354 5.2457697344 0.0000 6 62 0.3865955428 5.2599416369 0.0000 1 63 0.3888743310 5.2909463733 0.0000 8 64 0.3888743310 5.2909463733 0.0000 7 65 0.3888743310 5.2909463733 0.0000 6 66 0.4088184550 5.5623021351 0.0000 8 67 0.4088184550 5.5623021351 0.0000 6 68 0.4088184550 5.5623021351 0.0000 7 69 0.4091030425 5.5661741751 0.0000 1 70 0.4112386253 5.5952304885 0.0000 2 71 0.4112386253 5.5952304885 0.0000 4 72 0.4112386254 5.5952304888 0.0000 3 73 0.4127389417 5.6156434931 0.0000 1 74 0.4164952799 5.6667514795 0.0000 8 75 0.4164952799 5.6667514795 0.0000 6 76 0.4164952799 5.6667514796 0.0000 7 77 0.4270714006 5.8106480620 0.0000 1 78 0.4308005332 5.8613858953 0.0000 6 79 0.4308005333 5.8613858953 0.0000 8 80 0.4308005333 5.8613858953 0.0000 7 81 0.4344109882 5.9105090233 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1235E+00 0.6414E-04 up Max and min values of charge density [e/bohr^3] 0.1105E+00 0.5812E-06 dn Hartree potential time [sec]: 1.32 Eigenvalue Energy = -10.16552720 [Ry] Hartree Energy = 9.78827728 [Ry] Integral_{Vxc*rho} = -22.43693620 [Ry] Exc = Integral{eps_xc*rho} = -28.84654448 [Ry] Electron-Ion energy = -52.26378663 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02758833 [eV] Total Energy = -51.48044067 [Ry] Energy/atom = -12.97097370 [eV] 0- 3 up SRE of pot. & charge weighted pot = 0.9734877251 0.0148081532 0- 3 dn SRE of pot. & charge weighted pot = 0.8234804837 0.0384762830 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 699 444 422 440 248 668 613 667 total = 4201 Diagonalization time [sec] : 94.92 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 678 407 407 386 334 590 616 589 total = 4007 Diagonalization time [sec] : 89.58 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0913 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2519390792 -3.4278327238 1.0000 1 2 -0.2273264707 -3.0929584951 1.0000 8 3 -0.2273264707 -3.0929584950 1.0000 6 4 -0.2273264707 -3.0929584950 1.0000 7 5 -0.2157696077 -2.9357181286 1.0000 1 6 -0.2115560131 -2.8783888025 1.0000 1 7 -0.2115560131 -2.8783888024 1.0000 1 8 -0.2086421448 -2.8387432939 1.0000 3 9 -0.2086421448 -2.8387432939 1.0000 2 10 -0.2086421448 -2.8387432939 1.0000 4 11 -0.1999143421 -2.7199945555 1.0000 8 12 -0.1999143421 -2.7199945555 1.0000 6 13 -0.1999143421 -2.7199945555 1.0000 7 14 -0.1987599199 -2.7042877185 1.0000 1 15 -0.1983782224 -2.6990944183 1.0000 1 16 -0.1983782224 -2.6990944182 1.0000 1 17 -0.1975534984 -2.6878733883 1.0000 8 18 -0.1975534984 -2.6878733883 1.0000 6 19 -0.1975534984 -2.6878733883 1.0000 7 20 -0.1945069538 -2.6464227127 1.0000 5 21 -0.1879795706 -2.5576124414 1.0000 1 22 -0.1877492858 -2.5544792322 1.0000 3 23 -0.1877492858 -2.5544792322 1.0000 2 24 -0.1877492858 -2.5544792322 1.0000 4 25 -0.1875650911 -2.5519731163 1.0000 8 26 -0.1875650911 -2.5519731162 1.0000 6 27 -0.1875650911 -2.5519731162 1.0000 7 28 -0.1783145380 -2.4261119413 1.0000 3 29 -0.1783145380 -2.4261119413 1.0000 2 30 -0.1783145380 -2.4261119413 1.0000 4 31 -0.1768352152 -2.4059845709 1.0000 5 32 -0.1767428973 -2.4047285116 1.0000 8 33 -0.1767428973 -2.4047285115 1.0000 6 34 -0.1767428973 -2.4047285115 1.0000 7 35 -0.1678483283 -2.2837107856 1.0000 1 36 0.0552567123 0.7518117765 0.0000 1 37 0.0552567123 0.7518117765 0.0000 1 38 0.0636756617 0.8663583184 0.0000 1 39 0.0643366706 0.8753518722 0.0000 7 40 0.0643366706 0.8753518723 0.0000 8 41 0.0643366706 0.8753518723 0.0000 6 42 0.0716000033 0.9741753247 0.0000 1 43 0.0729007391 0.9918728761 0.0000 8 44 0.0729007391 0.9918728761 0.0000 7 45 0.0729007391 0.9918728761 0.0000 6 46 0.0754750102 1.0268978944 0.0000 1 47 0.0754750102 1.0268978944 0.0000 1 48 0.0880743797 1.1983223949 0.0000 2 49 0.0880743797 1.1983223950 0.0000 3 50 0.0880743797 1.1983223950 0.0000 4 51 0.0949067092 1.2912817043 0.0000 7 52 0.0949067092 1.2912817044 0.0000 6 53 0.0949067092 1.2912817044 0.0000 8 54 0.0981504374 1.3354152218 0.0000 1 55 0.3788994407 5.1552300104 0.0000 8 56 0.3788994407 5.1552300104 0.0000 6 57 0.3788994407 5.1552300104 0.0000 7 58 0.3852071521 5.2410514701 0.0000 7 59 0.3852071521 5.2410514701 0.0000 6 60 0.3852071521 5.2410514701 0.0000 8 61 0.3855679698 5.2459606840 0.0000 1 62 0.3911963379 5.3225391349 0.0000 2 63 0.3911963380 5.3225391349 0.0000 3 64 0.3911963380 5.3225391351 0.0000 4 65 0.3922411687 5.3367548929 0.0000 2 66 0.3922411687 5.3367548929 0.0000 3 67 0.3922411687 5.3367548929 0.0000 4 68 0.3997946802 5.4395264596 0.0000 6 69 0.3997946802 5.4395264597 0.0000 8 70 0.3997946802 5.4395264597 0.0000 7 71 0.3999001373 5.4409612878 0.0000 1 72 0.3999093142 5.4410861475 0.0000 5 73 0.3999629176 5.4418154646 0.0000 1 74 0.4232949031 5.7592657929 0.0000 3 75 0.4232949031 5.7592657929 0.0000 4 76 0.4232949033 5.7592657957 0.0000 2 77 0.4285881322 5.8312844091 0.0000 8 78 0.4285881322 5.8312844091 0.0000 6 79 0.4285881324 5.8312844116 0.0000 7 80 0.4320966746 5.8790209359 0.0000 1 81 0.4323057183 5.8818651419 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2661216222 -3.6207975667 1.0000 1 2 -0.2544324753 -3.4617573720 1.0000 1 3 -0.2544324753 -3.4617573720 1.0000 1 4 -0.2487952314 -3.3850581596 1.0000 8 5 -0.2487952314 -3.3850581596 1.0000 7 6 -0.2487952314 -3.3850581596 1.0000 6 7 -0.2457185732 -3.3431977633 1.0000 1 8 -0.2422516030 -3.2960268603 1.0000 8 9 -0.2422516030 -3.2960268603 1.0000 7 10 -0.2422516030 -3.2960268603 1.0000 6 11 -0.2416661002 -3.2880606267 1.0000 1 12 -0.2416661002 -3.2880606267 1.0000 1 13 -0.2357550980 -3.2076367126 1.0000 2 14 -0.2357550980 -3.2076367126 1.0000 3 15 -0.2357550980 -3.2076367126 1.0000 4 16 -0.2333566928 -3.1750044915 1.0000 8 17 -0.2333566928 -3.1750044915 1.0000 7 18 -0.2333566928 -3.1750044915 1.0000 6 19 -0.2323258333 -3.1609788222 1.0000 1 20 -0.0062762526 -0.0853934372 0.0000 1 21 0.0113439983 0.1543441718 0.0000 8 22 0.0113439983 0.1543441718 0.0000 6 23 0.0113439983 0.1543441718 0.0000 7 24 0.0367802029 0.5004240852 0.0000 1 25 0.0380240093 0.5173470656 0.0000 1 26 0.0380240093 0.5173470656 0.0000 1 27 0.0384491080 0.5231308733 0.0000 3 28 0.0384491080 0.5231308733 0.0000 2 29 0.0384491080 0.5231308733 0.0000 4 30 0.0506559376 0.6892145559 0.0000 8 31 0.0506559376 0.6892145559 0.0000 6 32 0.0506559376 0.6892145559 0.0000 7 33 0.0554817849 0.7548740684 0.0000 8 34 0.0554817849 0.7548740685 0.0000 6 35 0.0554817849 0.7548740685 0.0000 7 36 0.0624544873 0.8497432634 0.0000 1 37 0.0624544873 0.8497432636 0.0000 1 38 0.0650061964 0.8844613075 0.0000 1 39 0.0660843878 0.8991309629 0.0000 5 40 0.0748878430 1.0189090137 0.0000 3 41 0.0748878430 1.0189090138 0.0000 2 42 0.0748878430 1.0189090138 0.0000 4 43 0.0816919783 1.1114847189 0.0000 8 44 0.0816919783 1.1114847190 0.0000 6 45 0.0816919784 1.1114847191 0.0000 7 46 0.1070702477 1.4567763762 0.0000 1 47 0.1239663435 1.6866612765 0.0000 3 48 0.1239663435 1.6866612765 0.0000 2 49 0.1239663435 1.6866612765 0.0000 4 50 0.1239680842 1.6866849600 0.0000 8 51 0.1239680842 1.6866849601 0.0000 6 52 0.1239680842 1.6866849602 0.0000 7 53 0.1312771925 1.7861312257 0.0000 5 54 0.1640132767 2.2315318401 0.0000 1 55 0.3683929808 5.0122812177 0.0000 1 56 0.3787942085 5.1537982420 0.0000 7 57 0.3787942085 5.1537982421 0.0000 8 58 0.3787942085 5.1537982421 0.0000 6 59 0.3791032702 5.1580032735 0.0000 2 60 0.3791032702 5.1580032735 0.0000 4 61 0.3791032702 5.1580032735 0.0000 3 62 0.3805988501 5.1783518346 0.0000 1 63 0.3837929481 5.2218100930 0.0000 8 64 0.3837929481 5.2218100930 0.0000 7 65 0.3837929481 5.2218100930 0.0000 6 66 0.4041233705 5.4984217549 0.0000 8 67 0.4041233705 5.4984217549 0.0000 7 68 0.4041233705 5.4984217549 0.0000 6 69 0.4043657286 5.5017192303 0.0000 1 70 0.4067452948 5.5340951323 0.0000 2 71 0.4067452948 5.5340951323 0.0000 4 72 0.4067452948 5.5340951323 0.0000 3 73 0.4110449416 5.5925952662 0.0000 1 74 0.4143683843 5.6378133634 0.0000 7 75 0.4143683843 5.6378133634 0.0000 6 76 0.4143683843 5.6378133635 0.0000 8 77 0.4291393321 5.8387839252 0.0000 8 78 0.4291393321 5.8387839252 0.0000 6 79 0.4291393327 5.8387839322 0.0000 7 80 0.4305863936 5.8584723537 0.0000 1 81 0.4332420532 5.8946047271 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1234E+00 0.5035E-04 up Max and min values of charge density [e/bohr^3] 0.1170E+00 0.1013E-06 dn Hartree potential time [sec]: 1.32 Eigenvalue Energy = -11.52177101 [Ry] Hartree Energy = 10.10255986 [Ry] Integral_{Vxc*rho} = -23.25060259 [Ry] Exc = Integral{eps_xc*rho} = -29.26734086 [Ry] Electron-Ion energy = -53.18291160 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00534825 [eV] Total Energy = -51.50166730 [Ry] Energy/atom = -12.97632194 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1600201885 0.0022469200 0- 4 dn SRE of pot. & charge weighted pot = 0.2544614351 0.0180179537 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 729 385 448 405 229 623 603 614 total = 4036 Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 16 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 0 616 total = 616 Diagonalization time [sec] : 106.10 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 710 388 402 393 322 628 621 620 total = 4084 Diagonalization time [sec] : 92.05 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0790 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2501298563 -3.4032167994 1.0000 1 2 -0.2257760035 -3.0718631477 1.0000 7 3 -0.2257760035 -3.0718631477 1.0000 6 4 -0.2257760035 -3.0718631477 1.0000 8 5 -0.2146790736 -2.9208805395 1.0000 1 6 -0.2099734620 -2.8568569293 1.0000 1 7 -0.2099734620 -2.8568569293 1.0000 1 8 -0.2073819798 -2.8215977414 1.0000 4 9 -0.2073819798 -2.8215977414 1.0000 3 10 -0.2073819798 -2.8215977414 1.0000 2 11 -0.1988253661 -2.7051781657 1.0000 7 12 -0.1988253661 -2.7051781657 1.0000 6 13 -0.1988253661 -2.7051781657 1.0000 8 14 -0.1970388922 -2.6808717594 1.0000 1 15 -0.1963688538 -2.6717553509 1.0000 1 16 -0.1963688538 -2.6717553509 1.0000 1 17 -0.1963031445 -2.6708613231 1.0000 6 18 -0.1963031445 -2.6708613231 1.0000 7 19 -0.1963031445 -2.6708613231 1.0000 8 20 -0.1934031407 -2.6314044517 1.0000 5 21 -0.1868926309 -2.5428237581 1.0000 4 22 -0.1868926309 -2.5428237581 1.0000 3 23 -0.1868926309 -2.5428237581 1.0000 2 24 -0.1860295398 -2.5310807120 1.0000 6 25 -0.1860295398 -2.5310807120 1.0000 7 26 -0.1860295398 -2.5310807120 1.0000 8 27 -0.1856866976 -2.5264160707 1.0000 1 28 -0.1768858684 -2.4066737477 1.0000 4 29 -0.1768858684 -2.4066737477 1.0000 3 30 -0.1768858684 -2.4066737477 1.0000 2 31 -0.1756992179 -2.3905284194 1.0000 5 32 -0.1748938866 -2.3795712423 1.0000 7 33 -0.1748938866 -2.3795712423 1.0000 6 34 -0.1748938866 -2.3795712423 1.0000 8 35 -0.1658044815 -2.2559026148 1.0000 1 36 0.0490538757 0.6674172220 0.0000 1 37 0.0490538757 0.6674172220 0.0000 1 38 0.0570568473 0.7763040534 0.0000 1 39 0.0577647802 0.7859360463 0.0000 7 40 0.0577647802 0.7859360463 0.0000 8 41 0.0577647802 0.7859360463 0.0000 6 42 0.0648764134 0.8826955056 0.0000 1 43 0.0662444342 0.9013085231 0.0000 8 44 0.0662444342 0.9013085231 0.0000 7 45 0.0662444342 0.9013085231 0.0000 6 46 0.0683174985 0.9295142216 0.0000 1 47 0.0683174985 0.9295142217 0.0000 1 48 0.0809879083 1.1019052833 0.0000 2 49 0.0809879083 1.1019052833 0.0000 4 50 0.0809879083 1.1019052833 0.0000 3 51 0.0872337969 1.1868855938 0.0000 7 52 0.0872337969 1.1868855938 0.0000 6 53 0.0872337969 1.1868855938 0.0000 8 54 0.0901926042 1.2271425343 0.0000 1 55 0.3807743952 5.1807402656 0.0000 7 56 0.3807743952 5.1807402656 0.0000 8 57 0.3807743952 5.1807402656 0.0000 6 58 0.3862081961 5.2546714739 0.0000 7 59 0.3862081961 5.2546714739 0.0000 6 60 0.3862081961 5.2546714739 0.0000 8 61 0.3865554169 5.2593956911 0.0000 1 62 0.3916240228 5.3283581299 0.0000 3 63 0.3916240228 5.3283581300 0.0000 4 64 0.3916240228 5.3283581300 0.0000 2 65 0.3933013404 5.3511793767 0.0000 3 66 0.3933013404 5.3511793767 0.0000 2 67 0.3933013404 5.3511793768 0.0000 4 68 0.3997444558 5.4388431172 0.0000 1 69 0.4002030649 5.4450828604 0.0000 6 70 0.4002030649 5.4450828605 0.0000 7 71 0.4002030649 5.4450828605 0.0000 8 72 0.4003265910 5.4467635313 0.0000 5 73 0.4015262450 5.4630857841 0.0000 1 74 0.4230702502 5.7562092102 0.0000 4 75 0.4230702502 5.7562092102 0.0000 3 76 0.4230702502 5.7562092106 0.0000 2 77 0.4276422405 5.8184147953 0.0000 8 78 0.4276422405 5.8184147957 0.0000 7 79 0.4276422407 5.8184147980 0.0000 6 80 0.4312592508 5.8676271146 0.0000 8 81 0.4312592509 5.8676271155 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2508346263 -3.4128057585 1.0000 1 2 -0.2381960662 -3.2408480374 1.0000 1 3 -0.2381960662 -3.2408480374 1.0000 1 4 -0.2322136719 -3.1594527768 1.0000 7 5 -0.2322136719 -3.1594527768 1.0000 6 6 -0.2322136719 -3.1594527768 1.0000 8 7 -0.2285626658 -3.1097779177 1.0000 1 8 -0.2253981998 -3.0667228265 1.0000 7 9 -0.2253981998 -3.0667228265 1.0000 6 10 -0.2253981998 -3.0667228265 1.0000 8 11 -0.2242510242 -3.0511145848 1.0000 1 12 -0.2242510242 -3.0511145848 1.0000 1 13 -0.2185668490 -2.9737768342 1.0000 4 14 -0.2185668490 -2.9737768342 1.0000 2 15 -0.2185668490 -2.9737768342 1.0000 3 16 -0.2154949518 -2.9319812153 1.0000 7 17 -0.2154949518 -2.9319812153 1.0000 6 18 -0.2154949518 -2.9319812153 1.0000 8 19 -0.2141408133 -2.9135570781 1.0000 1 20 -0.0126874412 -0.1726227874 0.0000 1 21 0.0064586405 0.0878749707 0.0000 8 22 0.0064586405 0.0878749707 0.0000 6 23 0.0064586405 0.0878749707 0.0000 7 24 0.0337137019 0.4587018850 0.0000 3 25 0.0337137019 0.4587018850 0.0000 2 26 0.0337137019 0.4587018850 0.0000 4 27 0.0349982641 0.4761793821 0.0000 1 28 0.0353488374 0.4809492122 0.0000 1 29 0.0353488374 0.4809492122 0.0000 1 30 0.0471362160 0.6413259282 0.0000 8 31 0.0471362160 0.6413259282 0.0000 6 32 0.0471362160 0.6413259282 0.0000 7 33 0.0521347959 0.7093356067 0.0000 8 34 0.0521347959 0.7093356067 0.0000 6 35 0.0521347959 0.7093356067 0.0000 7 36 0.0580265616 0.7894977912 0.0000 1 37 0.0580265616 0.7894977912 0.0000 1 38 0.0606716023 0.8254856869 0.0000 1 39 0.0613567712 0.8348079573 0.0000 5 40 0.0709345357 0.9651211065 0.0000 3 41 0.0709345357 0.9651211065 0.0000 2 42 0.0709345357 0.9651211065 0.0000 4 43 0.0770211861 1.0479348534 0.0000 8 44 0.0770211861 1.0479348534 0.0000 6 45 0.0770211861 1.0479348535 0.0000 7 46 0.0975764792 1.3276060609 0.0000 1 47 0.1134205187 1.5431768935 0.0000 3 48 0.1134205187 1.5431768935 0.0000 2 49 0.1134205187 1.5431768935 0.0000 4 50 0.1139834293 1.5508357428 0.0000 8 51 0.1139834293 1.5508357428 0.0000 6 52 0.1139834293 1.5508357428 0.0000 7 53 0.1198637644 1.6308424057 0.0000 5 54 0.1493382502 2.0318663648 0.0000 1 55 0.3711451493 5.0497266727 0.0000 1 56 0.3807298453 5.1801341298 0.0000 2 57 0.3807298453 5.1801341298 0.0000 4 58 0.3807298453 5.1801341298 0.0000 3 59 0.3808896038 5.1823077718 0.0000 7 60 0.3808896038 5.1823077718 0.0000 6 61 0.3808896038 5.1823077718 0.0000 8 62 0.3824060155 5.2029397657 0.0000 1 63 0.3853282967 5.2426997395 0.0000 7 64 0.3853282967 5.2426997395 0.0000 8 65 0.3853282967 5.2426997395 0.0000 6 66 0.4070041319 5.5376168184 0.0000 7 67 0.4070041319 5.5376168185 0.0000 6 68 0.4070041320 5.5376168186 0.0000 8 69 0.4072278714 5.5406609734 0.0000 1 70 0.4095251703 5.5719175626 0.0000 4 71 0.4095251703 5.5719175626 0.0000 2 72 0.4095251703 5.5719175626 0.0000 3 73 0.4134400688 5.6251828884 0.0000 1 74 0.4167354258 5.6700188559 0.0000 6 75 0.4167354258 5.6700188559 0.0000 8 76 0.4167354258 5.6700188560 0.0000 7 77 0.4308337385 5.8618376789 0.0000 6 78 0.4308337385 5.8618376791 0.0000 7 79 0.4308337387 5.8618376816 0.0000 8 80 0.4313721741 5.8691635258 0.0000 1 81 0.4363328073 5.9366569099 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1236E+00 0.5126E-04 up Max and min values of charge density [e/bohr^3] 0.1147E+00 0.1695E-06 dn Hartree potential time [sec]: 1.33 Eigenvalue Energy = -11.14754455 [Ry] Hartree Energy = 10.00471777 [Ry] Integral_{Vxc*rho} = -23.04293864 [Ry] Exc = Integral{eps_xc*rho} = -29.15464186 [Ry] Electron-Ion energy = -52.88626487 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00027012 [eV] Total Energy = -51.50273937 [Ry] Energy/atom = -12.97659206 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.1804297664 0.0020625269 0- 5 dn SRE of pot. & charge weighted pot = 0.1360202568 0.0046630784 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 13 13 14 total = 88 Number of matrix-vector multiplications: 738 438 438 440 243 672 649 662 total = 4280 Number of converged eigen-pairs per representation: 20 8 8 8 4 16 13 14 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 645 0 0 total = 645 Diagonalization time [sec] : 112.31 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 695 377 384 397 337 618 638 600 total = 4046 Diagonalization time [sec] : 90.50 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 -0.2520299607 -3.4290692392 1.0000 1 2 -0.2278133602 -3.0995830164 1.0000 7 3 -0.2278133602 -3.0995830164 1.0000 6 4 -0.2278133602 -3.0995830164 1.0000 8 5 -0.2163187572 -2.9431897466 1.0000 1 6 -0.2115054472 -2.8777008142 1.0000 1 7 -0.2115054472 -2.8777008141 1.0000 1 8 -0.2095434191 -2.8510058522 1.0000 4 9 -0.2095434191 -2.8510058522 1.0000 2 10 -0.2095434191 -2.8510058521 1.0000 3 11 -0.2006588737 -2.7301245042 1.0000 7 12 -0.2006588737 -2.7301245042 1.0000 6 13 -0.2006588737 -2.7301245042 1.0000 8 14 -0.1989246180 -2.7065285671 1.0000 1 15 -0.1980636456 -2.6948143488 1.0000 7 16 -0.1980636456 -2.6948143488 1.0000 6 17 -0.1980636456 -2.6948143488 1.0000 8 18 -0.1980239108 -2.6942737257 1.0000 1 19 -0.1980239108 -2.6942737257 1.0000 1 20 -0.1956619089 -2.6621368002 1.0000 5 21 -0.1888519572 -2.5694819587 1.0000 4 22 -0.1888519572 -2.5694819587 1.0000 2 23 -0.1888519572 -2.5694819587 1.0000 3 24 -0.1878337795 -2.5556288375 1.0000 7 25 -0.1878337795 -2.5556288375 1.0000 6 26 -0.1878337795 -2.5556288375 1.0000 8 27 -0.1875098764 -2.5512218760 1.0000 1 28 -0.1790990294 -2.4367855745 1.0000 4 29 -0.1790990294 -2.4367855745 1.0000 2 30 -0.1790990294 -2.4367855745 1.0000 3 31 -0.1779940345 -2.4217512343 1.0000 5 32 -0.1770502382 -2.4089101315 1.0000 7 33 -0.1770502382 -2.4089101315 1.0000 6 34 -0.1770502382 -2.4089101314 1.0000 8 35 -0.1680169331 -2.2860047879 1.0000 1 36 0.0616150183 0.8383216166 0.0000 1 37 0.0616150183 0.8383216166 0.0000 1 38 0.0688965931 0.9373932668 0.0000 1 39 0.0708585556 0.9640873361 0.0000 7 40 0.0708585556 0.9640873361 0.0000 6 41 0.0708585556 0.9640873361 0.0000 8 42 0.0782816499 1.0650844716 0.0000 1 43 0.0804445019 1.0945118038 0.0000 7 44 0.0804445019 1.0945118038 0.0000 6 45 0.0804445019 1.0945118038 0.0000 8 46 0.0818260229 1.1133085020 0.0000 1 47 0.0818260229 1.1133085020 0.0000 1 48 0.0961438696 1.3081142615 0.0000 4 49 0.0961438696 1.3081142615 0.0000 2 50 0.0961438696 1.3081142615 0.0000 3 51 0.1020393639 1.3883271768 0.0000 7 52 0.1020393639 1.3883271768 0.0000 8 53 0.1020393639 1.3883271768 0.0000 6 54 0.1048830312 1.4270175461 0.0000 1 55 0.3791177337 5.1582000609 0.0000 7 56 0.3791177337 5.1582000609 0.0000 6 57 0.3791177337 5.1582000609 0.0000 8 58 0.3851743399 5.2406050333 0.0000 8 59 0.3851743399 5.2406050333 0.0000 6 60 0.3851743399 5.2406050333 0.0000 7 61 0.3853770363 5.2433628801 0.0000 1 62 0.3910694305 5.3208124576 0.0000 4 63 0.3910694305 5.3208124576 0.0000 2 64 0.3910694307 5.3208124605 0.0000 3 65 0.3920739204 5.3344793467 0.0000 2 66 0.3920739204 5.3344793467 0.0000 3 67 0.3920739204 5.3344793467 0.0000 4 68 0.3993976207 5.4341241477 0.0000 5 69 0.3995349839 5.4359930843 0.0000 7 70 0.3995349839 5.4359930843 0.0000 6 71 0.3995349839 5.4359930843 0.0000 8 72 0.3999366346 5.4414578632 0.0000 1 73 0.4006075038 5.4505855748 0.0000 1 74 0.4241351946 5.7706986312 0.0000 4 75 0.4241351946 5.7706986312 0.0000 3 76 0.4241351946 5.7706986312 0.0000 2 77 0.4297728876 5.8474039543 0.0000 6 78 0.4297728876 5.8474039544 0.0000 7 79 0.4297728877 5.8474039550 0.0000 8 80 0.4334065842 5.8968433037 0.0000 6 81 0.4334065842 5.8968433038 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2537791202 -3.4528679534 1.0000 1 2 -0.2413872874 -3.2842671548 1.0000 1 3 -0.2413872874 -3.2842671548 1.0000 1 4 -0.2354770744 -3.2038539784 1.0000 7 5 -0.2354770744 -3.2038539784 1.0000 6 6 -0.2354770744 -3.2038539784 1.0000 8 7 -0.2319630245 -3.1560425187 1.0000 1 8 -0.2286735242 -3.1112862360 1.0000 7 9 -0.2286735242 -3.1112862360 1.0000 6 10 -0.2286735242 -3.1112862360 1.0000 8 11 -0.2277781595 -3.0991040830 1.0000 1 12 -0.2277781595 -3.0991040830 1.0000 1 13 -0.2219033111 -3.0191720695 1.0000 4 14 -0.2219033110 -3.0191720695 1.0000 2 15 -0.2219033110 -3.0191720695 1.0000 3 16 -0.2190970357 -2.9809904490 1.0000 7 17 -0.2190970357 -2.9809904490 1.0000 6 18 -0.2190970357 -2.9809904490 1.0000 8 19 -0.2178040867 -2.9633988433 1.0000 1 20 -0.0081907192 -0.1114412872 0.0000 1 21 0.0115994580 0.1578199052 0.0000 7 22 0.0115994580 0.1578199052 0.0000 6 23 0.0115994580 0.1578199052 0.0000 8 24 0.0396167702 0.5390178518 0.0000 4 25 0.0396167702 0.5390178518 0.0000 2 26 0.0396167702 0.5390178518 0.0000 3 27 0.0407206784 0.5540374058 0.0000 1 28 0.0411623070 0.5600461166 0.0000 1 29 0.0411623070 0.5600461166 0.0000 1 30 0.0535038384 0.7279625249 0.0000 7 31 0.0535038384 0.7279625249 0.0000 6 32 0.0535038384 0.7279625249 0.0000 8 33 0.0587540082 0.7993952849 0.0000 7 34 0.0587540082 0.7993952849 0.0000 6 35 0.0587540082 0.7993952849 0.0000 8 36 0.0643920862 0.8761058471 0.0000 1 37 0.0643920863 0.8761058471 0.0000 1 38 0.0671640074 0.9138200522 0.0000 1 39 0.0680954661 0.9264932929 0.0000 5 40 0.0782236970 1.0642959767 0.0000 4 41 0.0782236970 1.0642959767 0.0000 2 42 0.0782236970 1.0642959767 0.0000 3 43 0.0842561678 1.1463725672 0.0000 7 44 0.0842561678 1.1463725672 0.0000 6 45 0.0842561678 1.1463725672 0.0000 8 46 0.1038673739 1.4131987162 0.0000 1 47 0.1203740483 1.6377852262 0.0000 4 48 0.1203740483 1.6377852262 0.0000 2 49 0.1203740483 1.6377852262 0.0000 3 50 0.1207860376 1.6433906697 0.0000 7 51 0.1207860376 1.6433906697 0.0000 6 52 0.1207860376 1.6433906697 0.0000 8 53 0.1268423189 1.7257912226 0.0000 5 54 0.1559214454 2.1214360018 0.0000 1 55 0.3702810675 5.0379701485 0.0000 1 56 0.3800275689 5.1705790963 0.0000 4 57 0.3800275689 5.1705790963 0.0000 2 58 0.3800275689 5.1705790963 0.0000 3 59 0.3802254721 5.1732717284 0.0000 6 60 0.3802254721 5.1732717284 0.0000 7 61 0.3802254721 5.1732717284 0.0000 8 62 0.3817626973 5.1941869067 0.0000 1 63 0.3847846621 5.2353031554 0.0000 6 64 0.3847846621 5.2353031554 0.0000 7 65 0.3847846621 5.2353031554 0.0000 8 66 0.4072686031 5.5412151602 0.0000 7 67 0.4072686031 5.5412151602 0.0000 6 68 0.4072686031 5.5412151602 0.0000 8 69 0.4074797716 5.5440882769 0.0000 1 70 0.4097449054 5.5749072343 0.0000 4 71 0.4097449054 5.5749072343 0.0000 2 72 0.4097449054 5.5749072343 0.0000 3 73 0.4141474241 5.6348070234 0.0000 1 74 0.4171784703 5.6760468308 0.0000 7 75 0.4171784703 5.6760468308 0.0000 6 76 0.4171784704 5.6760468331 0.0000 8 77 0.4308839635 5.8625210307 0.0000 7 78 0.4308839635 5.8625210309 0.0000 6 79 0.4308839636 5.8625210315 0.0000 8 80 0.4324961405 5.8844559890 0.0000 1 81 0.4354279990 5.9243462683 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1236E+00 0.4978E-04 up Max and min values of charge density [e/bohr^3] 0.1150E+00 0.1478E-06 dn Hartree potential time [sec]: 1.26 Eigenvalue Energy = -11.27958768 [Ry] Hartree Energy = 10.02321639 [Ry] Integral_{Vxc*rho} = -23.09920186 [Ry] Exc = Integral{eps_xc*rho} = -29.18127055 [Ry] Electron-Ion energy = -52.93558631 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00006824 [eV] Total Energy = -51.50301021 [Ry] Energy/atom = -12.97666030 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0213070271 0.0003361065 0- 6 dn SRE of pot. & charge weighted pot = 0.0238477349 0.0011410265 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 722 429 423 393 238 652 659 584 total = 4100 Number of converged eigen-pairs per representation: 20 8 8 8 4 14 16 13 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 623 0 total = 623 Diagonalization time [sec] : 107.68 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 726 411 380 399 324 619 604 599 total = 4062 Diagonalization time [sec] : 91.10 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 -0.2519559351 -3.4280620615 1.0000 1 2 -0.2277221679 -3.0983422722 1.0000 7 3 -0.2277221679 -3.0983422722 1.0000 6 4 -0.2277221679 -3.0983422722 1.0000 8 5 -0.2162130746 -2.9417518501 1.0000 1 6 -0.2114960143 -2.8775724718 1.0000 1 7 -0.2114960143 -2.8775724718 1.0000 1 8 -0.2094102565 -2.8491940676 1.0000 4 9 -0.2094102565 -2.8491940676 1.0000 2 10 -0.2094102565 -2.8491940676 1.0000 3 11 -0.2005588202 -2.7287631963 1.0000 7 12 -0.2005588202 -2.7287631963 1.0000 6 13 -0.2005588202 -2.7287631963 1.0000 8 14 -0.1988583770 -2.7056273052 1.0000 1 15 -0.1980614834 -2.6947849304 1.0000 1 16 -0.1980614834 -2.6947849304 1.0000 1 17 -0.1980059809 -2.6940297750 1.0000 7 18 -0.1980059809 -2.6940297750 1.0000 6 19 -0.1980059809 -2.6940297750 1.0000 8 20 -0.1954940829 -2.6598533929 1.0000 5 21 -0.1887161158 -2.5676337279 1.0000 4 22 -0.1887161158 -2.5676337279 1.0000 2 23 -0.1887161158 -2.5676337279 1.0000 3 24 -0.1877986972 -2.5551515150 1.0000 7 25 -0.1877986972 -2.5551515150 1.0000 6 26 -0.1877986972 -2.5551515150 1.0000 8 27 -0.1875314096 -2.5515148525 1.0000 1 28 -0.1789689310 -2.4350154815 1.0000 4 29 -0.1789689310 -2.4350154815 1.0000 2 30 -0.1789689310 -2.4350154815 1.0000 3 31 -0.1778158153 -2.4193264197 1.0000 5 32 -0.1769726473 -2.4078544451 1.0000 7 33 -0.1769726473 -2.4078544451 1.0000 6 34 -0.1769726473 -2.4078544451 1.0000 8 35 -0.1679222305 -2.2847162838 1.0000 1 36 0.0626401335 0.8522691280 0.0000 1 37 0.0626401335 0.8522691280 0.0000 1 38 0.0698398549 0.9502270985 0.0000 1 39 0.0719366171 0.9787552254 0.0000 8 40 0.0719366171 0.9787552254 0.0000 7 41 0.0719366171 0.9787552254 0.0000 6 42 0.0793593209 1.0797470486 0.0000 1 43 0.0816302898 1.1106453970 0.0000 8 44 0.0816302898 1.1106453970 0.0000 6 45 0.0816302898 1.1106453970 0.0000 7 46 0.0829179618 1.1281652050 0.0000 1 47 0.0829179618 1.1281652050 0.0000 1 48 0.0974285205 1.3255929642 0.0000 3 49 0.0974285205 1.3255929642 0.0000 2 50 0.0974285205 1.3255929642 0.0000 4 51 0.1032603127 1.4049391622 0.0000 8 52 0.1032603127 1.4049391622 0.0000 7 53 0.1032603127 1.4049391622 0.0000 6 54 0.1060417034 1.4427822083 0.0000 1 55 0.3791575997 5.1587424698 0.0000 7 56 0.3791575997 5.1587424698 0.0000 6 57 0.3791575997 5.1587424698 0.0000 8 58 0.3851637466 5.2404609033 0.0000 8 59 0.3851637466 5.2404609033 0.0000 6 60 0.3851637466 5.2404609033 0.0000 7 61 0.3853458842 5.2429390307 0.0000 1 62 0.3910356805 5.3203532613 0.0000 4 63 0.3910356805 5.3203532613 0.0000 3 64 0.3910356805 5.3203532613 0.0000 2 65 0.3920752362 5.3344972482 0.0000 2 66 0.3920752362 5.3344972482 0.0000 4 67 0.3920752362 5.3344972482 0.0000 3 68 0.3994046091 5.4342192299 0.0000 5 69 0.3995242151 5.4358465654 0.0000 7 70 0.3995242151 5.4358465654 0.0000 6 71 0.3995242151 5.4358465654 0.0000 8 72 0.3998610885 5.4404299981 0.0000 1 73 0.4007045445 5.4519058913 0.0000 1 74 0.4243344886 5.7734101846 0.0000 2 75 0.4243344886 5.7734101846 0.0000 3 76 0.4243344886 5.7734101847 0.0000 4 77 0.4299878162 5.8503282301 0.0000 7 78 0.4299878163 5.8503282304 0.0000 6 79 0.4299878164 5.8503282320 0.0000 8 80 0.4335738411 5.8991189667 0.0000 7 81 0.4335738411 5.8991189668 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2543785485 -3.4610236557 1.0000 1 2 -0.2420403673 -3.2931528289 1.0000 1 3 -0.2420403673 -3.2931528289 1.0000 1 4 -0.2361392113 -3.2128628809 1.0000 6 5 -0.2361392113 -3.2128628809 1.0000 7 6 -0.2361392113 -3.2128628809 1.0000 8 7 -0.2326670257 -3.1656210185 1.0000 1 8 -0.2293643913 -3.1206860356 1.0000 6 9 -0.2293643913 -3.1206860356 1.0000 7 10 -0.2293643913 -3.1206860356 1.0000 8 11 -0.2284602073 -3.1083838891 1.0000 1 12 -0.2284602073 -3.1083838891 1.0000 1 13 -0.2226060466 -3.0287333494 1.0000 4 14 -0.2226060466 -3.0287333494 1.0000 3 15 -0.2226060466 -3.0287333494 1.0000 2 16 -0.2197942498 -2.9904766036 1.0000 6 17 -0.2197942498 -2.9904766036 1.0000 7 18 -0.2197942498 -2.9904766036 1.0000 8 19 -0.2185314411 -2.9732950814 1.0000 1 20 -0.0078578025 -0.1069116893 0.0000 1 21 0.0121338963 0.1650913666 0.0000 7 22 0.0121338963 0.1650913666 0.0000 6 23 0.0121338963 0.1650913666 0.0000 8 24 0.0403339732 0.5487759729 0.0000 4 25 0.0403339732 0.5487759729 0.0000 2 26 0.0403339732 0.5487759729 0.0000 3 27 0.0414924633 0.5645381571 0.0000 1 28 0.0418127677 0.5688961547 0.0000 1 29 0.0418127677 0.5688961548 0.0000 1 30 0.0543167902 0.7390233846 0.0000 7 31 0.0543167902 0.7390233846 0.0000 6 32 0.0543167902 0.7390233846 0.0000 8 33 0.0595521922 0.8102552167 0.0000 7 34 0.0595521922 0.8102552167 0.0000 6 35 0.0595521922 0.8102552167 0.0000 8 36 0.0649100947 0.8831537664 0.0000 1 37 0.0649100947 0.8831537664 0.0000 1 38 0.0678676490 0.9233936585 0.0000 1 39 0.0689778686 0.9384990846 0.0000 5 40 0.0791778693 1.0772782546 0.0000 4 41 0.0791778693 1.0772782546 0.0000 2 42 0.0791778693 1.0772782546 0.0000 3 43 0.0850180463 1.1567385340 0.0000 7 44 0.0850180463 1.1567385340 0.0000 6 45 0.0850180463 1.1567385340 0.0000 8 46 0.1041770520 1.4174121337 0.0000 1 47 0.1209290432 1.6453363758 0.0000 2 48 0.1209290432 1.6453363758 0.0000 4 49 0.1209290432 1.6453363758 0.0000 3 50 0.1212453766 1.6496403446 0.0000 7 51 0.1212453766 1.6496403446 0.0000 6 52 0.1212453766 1.6496403446 0.0000 8 53 0.1273915318 1.7332637030 0.0000 5 54 0.1561521789 2.1245753150 0.0000 1 55 0.3701221684 5.0358081984 0.0000 1 56 0.3799496013 5.1695182848 0.0000 2 57 0.3799496013 5.1695182848 0.0000 3 58 0.3799496013 5.1695182849 0.0000 4 59 0.3801320550 5.1720007145 0.0000 6 60 0.3801320550 5.1720007145 0.0000 8 61 0.3801320550 5.1720007145 0.0000 7 62 0.3816603371 5.1927942149 0.0000 1 63 0.3847074589 5.2342527438 0.0000 6 64 0.3847074589 5.2342527438 0.0000 7 65 0.3847074589 5.2342527438 0.0000 8 66 0.4072818557 5.5413954718 0.0000 6 67 0.4072818557 5.5413954718 0.0000 8 68 0.4072818557 5.5413954718 0.0000 7 69 0.4074529691 5.5437236075 0.0000 1 70 0.4097734018 5.5752949502 0.0000 2 71 0.4097734018 5.5752949502 0.0000 4 72 0.4097734018 5.5752949502 0.0000 3 73 0.4141559654 5.6349232334 0.0000 1 74 0.4171835139 5.6761154539 0.0000 6 75 0.4171835139 5.6761154539 0.0000 8 76 0.4171835140 5.6761154541 0.0000 7 77 0.4308672584 5.8622937443 0.0000 6 78 0.4308672584 5.8622937443 0.0000 8 79 0.4308672584 5.8622937446 0.0000 7 80 0.4325359887 5.8849981552 0.0000 1 81 0.4352679894 5.9221692096 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1236E+00 0.4980E-04 up Max and min values of charge density [e/bohr^3] 0.1150E+00 0.1449E-06 dn Hartree potential time [sec]: 1.31 Eigenvalue Energy = -11.28965663 [Ry] Hartree Energy = 10.02453956 [Ry] Integral_{Vxc*rho} = -23.10361703 [Ry] Exc = Integral{eps_xc*rho} = -29.18334144 [Ry] Electron-Ion energy = -52.93889083 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000180 [eV] Total Energy = -51.50301735 [Ry] Energy/atom = -12.97666210 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0073327356 0.0000688492 0- 7 dn SRE of pot. & charge weighted pot = 0.0068923463 0.0002983236 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 13 14 13 total = 88 Number of matrix-vector multiplications: 751 448 404 418 236 588 711 651 total = 4207 Diagonalization time [sec] : 94.94 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 707 426 389 389 312 580 587 570 total = 3960 Diagonalization time [sec] : 88.59 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 -0.2519725786 -3.4282885101 1.0000 1 2 -0.2277372637 -3.0985476623 1.0000 8 3 -0.2277372637 -3.0985476623 1.0000 6 4 -0.2277372637 -3.0985476623 1.0000 7 5 -0.2162187075 -2.9418284899 1.0000 1 6 -0.2115261798 -2.8779828969 1.0000 1 7 -0.2115261798 -2.8779828969 1.0000 1 8 -0.2094161249 -2.8492739126 1.0000 3 9 -0.2094161249 -2.8492739126 1.0000 2 10 -0.2094161249 -2.8492739126 1.0000 4 11 -0.2005710936 -2.7289301851 1.0000 8 12 -0.2005710936 -2.7289301851 1.0000 6 13 -0.2005710936 -2.7289301851 1.0000 7 14 -0.1988808649 -2.7059332714 1.0000 1 15 -0.1981078769 -2.6954161518 1.0000 1 16 -0.1981078769 -2.6954161518 1.0000 1 17 -0.1980275385 -2.6943230837 1.0000 8 18 -0.1980275385 -2.6943230836 1.0000 6 19 -0.1980275385 -2.6943230836 1.0000 7 20 -0.1954920914 -2.6598262976 1.0000 5 21 -0.1887205801 -2.5676944681 1.0000 3 22 -0.1887205801 -2.5676944681 1.0000 2 23 -0.1887205801 -2.5676944681 1.0000 4 24 -0.1878276839 -2.5555459021 1.0000 8 25 -0.1878276839 -2.5555459021 1.0000 6 26 -0.1878276839 -2.5555459021 1.0000 7 27 -0.1875770446 -2.5521357536 1.0000 1 28 -0.1789749982 -2.4350980308 1.0000 3 29 -0.1789749982 -2.4350980308 1.0000 2 30 -0.1789749982 -2.4350980308 1.0000 4 31 -0.1778107431 -2.4192574084 1.0000 5 32 -0.1769921338 -2.4081195745 1.0000 8 33 -0.1769921338 -2.4081195745 1.0000 6 34 -0.1769921338 -2.4081195745 1.0000 7 35 -0.1679379836 -2.2849306172 1.0000 1 36 0.0633136740 0.8614331853 0.0000 1 37 0.0633136740 0.8614331853 0.0000 1 38 0.0704573201 0.9586282063 0.0000 1 39 0.0726412750 0.9883426587 0.0000 8 40 0.0726412750 0.9883426587 0.0000 6 41 0.0726412750 0.9883426587 0.0000 7 42 0.0800733098 1.0894614382 0.0000 1 43 0.0824080643 1.1212276407 0.0000 8 44 0.0824080643 1.1212276407 0.0000 6 45 0.0824080643 1.1212276407 0.0000 7 46 0.0836342622 1.1379110452 0.0000 1 47 0.0836342622 1.1379110452 0.0000 1 48 0.0982665703 1.3369953019 0.0000 3 49 0.0982665703 1.3369953019 0.0000 2 50 0.0982665703 1.3369953019 0.0000 4 51 0.1040565572 1.4157727063 0.0000 8 52 0.1040565572 1.4157727063 0.0000 6 53 0.1040565572 1.4157727063 0.0000 7 54 0.1068094805 1.4532284297 0.0000 1 55 0.3791333352 5.1584123325 0.0000 8 56 0.3791333352 5.1584123325 0.0000 6 57 0.3791333352 5.1584123325 0.0000 7 58 0.3851365610 5.2400910213 0.0000 7 59 0.3851365610 5.2400910213 0.0000 8 60 0.3851365610 5.2400910213 0.0000 6 61 0.3853073324 5.2424145038 0.0000 1 62 0.3910103733 5.3200089369 0.0000 2 63 0.3910103733 5.3200089370 0.0000 3 64 0.3910103734 5.3200089389 0.0000 4 65 0.3920469934 5.3341129835 0.0000 4 66 0.3920469935 5.3341129835 0.0000 2 67 0.3920469937 5.3341129867 0.0000 3 68 0.3993831311 5.4339270045 0.0000 5 69 0.3995039837 5.4355713009 0.0000 8 70 0.3995039837 5.4355713009 0.0000 6 71 0.3995039837 5.4355713009 0.0000 7 72 0.3998390299 5.4401298731 0.0000 1 73 0.4007198143 5.4521136492 0.0000 1 74 0.4244344809 5.7747706601 0.0000 4 75 0.4244344809 5.7747706602 0.0000 3 76 0.4244344809 5.7747706608 0.0000 2 77 0.4301206847 5.8521360120 0.0000 7 78 0.4301206848 5.8521360127 0.0000 6 79 0.4301206848 5.8521360132 0.0000 8 80 0.4336893510 5.9006905712 0.0000 7 81 0.4336893513 5.9006905763 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2546164642 -3.4642606881 1.0000 1 2 -0.2423022738 -3.2967162764 1.0000 1 3 -0.2423022738 -3.2967162764 1.0000 1 4 -0.2364050427 -3.2164797304 1.0000 8 5 -0.2364050427 -3.2164797304 1.0000 6 6 -0.2364050427 -3.2164797304 1.0000 7 7 -0.2329425627 -3.1693699199 1.0000 1 8 -0.2296411638 -3.1244517469 1.0000 8 9 -0.2296411638 -3.1244517469 1.0000 6 10 -0.2296411638 -3.1244517469 1.0000 7 11 -0.2287353322 -3.1121271833 1.0000 1 12 -0.2287353322 -3.1121271833 1.0000 1 13 -0.2228875981 -3.0325640818 1.0000 3 14 -0.2228875981 -3.0325640818 1.0000 2 15 -0.2228875981 -3.0325640818 1.0000 4 16 -0.2200753906 -2.9943017493 1.0000 8 17 -0.2200753906 -2.9943017493 1.0000 6 18 -0.2200753906 -2.9943017493 1.0000 7 19 -0.2188183938 -2.9771993021 1.0000 1 20 -0.0076666400 -0.1043107708 0.0000 1 21 0.0124339094 0.1691732839 0.0000 8 22 0.0124339094 0.1691732839 0.0000 6 23 0.0124339094 0.1691732839 0.0000 7 24 0.0407265732 0.5541176096 0.0000 3 25 0.0407265732 0.5541176096 0.0000 4 26 0.0407265732 0.5541176096 0.0000 2 27 0.0419238482 0.5704074934 0.0000 1 28 0.0421936857 0.5740788485 0.0000 1 29 0.0421936857 0.5740788485 0.0000 1 30 0.0547693953 0.7451814390 0.0000 8 31 0.0547693953 0.7451814390 0.0000 6 32 0.0547693953 0.7451814390 0.0000 7 33 0.0600088390 0.8164682618 0.0000 8 34 0.0600088390 0.8164682618 0.0000 7 35 0.0600088390 0.8164682618 0.0000 6 36 0.0652409705 0.8876555966 0.0000 1 37 0.0652409705 0.8876555966 0.0000 1 38 0.0682753497 0.9289407535 0.0000 1 39 0.0694549615 0.9449903149 0.0000 5 40 0.0797071483 1.0844795184 0.0000 3 41 0.0797071483 1.0844795184 0.0000 2 42 0.0797071483 1.0844795184 0.0000 4 43 0.0854661702 1.1628356186 0.0000 8 44 0.0854661702 1.1628356186 0.0000 6 45 0.0854661702 1.1628356186 0.0000 7 46 0.1043912381 1.4203263076 0.0000 1 47 0.1212464987 1.6496556123 0.0000 3 48 0.1212464987 1.6496556123 0.0000 4 49 0.1212464987 1.6496556123 0.0000 2 50 0.1215232783 1.6534214195 0.0000 8 51 0.1215232783 1.6534214195 0.0000 6 52 0.1215232783 1.6534214195 0.0000 7 53 0.1277016548 1.7374831756 0.0000 5 54 0.1563098998 2.1267212350 0.0000 1 55 0.3700560486 5.0349085865 0.0000 1 56 0.3799110591 5.1689938880 0.0000 3 57 0.3799110591 5.1689938880 0.0000 4 58 0.3799110591 5.1689938880 0.0000 2 59 0.3800913083 5.1714463218 0.0000 8 60 0.3800913083 5.1714463218 0.0000 7 61 0.3800913083 5.1714463218 0.0000 6 62 0.3816158228 5.1921885622 0.0000 1 63 0.3846731091 5.2337853882 0.0000 8 64 0.3846731091 5.2337853882 0.0000 6 65 0.3846731091 5.2337853882 0.0000 7 66 0.4073118467 5.5418035234 0.0000 7 67 0.4073118467 5.5418035235 0.0000 8 68 0.4073118467 5.5418035237 0.0000 6 69 0.4074667782 5.5439114904 0.0000 1 70 0.4098061575 5.5757406182 0.0000 2 71 0.4098061575 5.5757406182 0.0000 4 72 0.4098061575 5.5757406182 0.0000 3 73 0.4141899853 5.6353861015 0.0000 1 74 0.4172092036 5.6764649830 0.0000 6 75 0.4172092036 5.6764649830 0.0000 8 76 0.4172092037 5.6764649841 0.0000 7 77 0.4308705281 5.8623382307 0.0000 7 78 0.4308705281 5.8623382308 0.0000 6 79 0.4308705281 5.8623382309 0.0000 8 80 0.4325812880 5.8856144876 0.0000 1 81 0.4352020755 5.9212723982 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1236E+00 0.4977E-04 up Max and min values of charge density [e/bohr^3] 0.1151E+00 0.1438E-06 dn Hartree potential time [sec]: 1.31 Eigenvalue Energy = -11.29544060 [Ry] Hartree Energy = 10.02518878 [Ry] Integral_{Vxc*rho} = -23.10597486 [Ry] Exc = Integral{eps_xc*rho} = -29.18440673 [Ry] Electron-Ion energy = -52.94042845 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000016 [eV] Total Energy = -51.50301798 [Ry] Energy/atom = -12.97666226 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0014490953 0.0000261274 0- 8 dn SRE of pot. & charge weighted pot = 0.0016386332 0.0000257015 Time for self-consistent field [sec] : 1941.24 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 0.001408 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.001408 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.001408 0.000000 5 8.124110 8.124110 0.000000 0.000612 0.000612 0.000000 6 -8.124110 8.124110 0.000000 -0.000612 0.000612 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.001408 0.000000 8 8.124110 -8.124110 0.000000 0.000612 -0.000612 0.000000 9 -8.124110 -8.124110 0.000000 -0.000612 -0.000612 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.001408 11 8.124110 0.000000 8.124110 0.000612 0.000000 0.000612 12 -8.124110 0.000000 8.124110 -0.000612 0.000000 0.000612 13 0.000000 8.124110 8.124110 0.000000 0.000612 0.000612 14 8.124110 8.124110 8.124110 0.000219 0.000219 0.000219 15 -8.124110 8.124110 8.124110 -0.000219 0.000219 0.000219 16 0.000000 -8.124110 8.124110 0.000000 -0.000612 0.000612 17 8.124110 -8.124110 8.124110 0.000219 -0.000219 0.000219 18 -8.124110 -8.124110 8.124110 -0.000219 -0.000219 0.000219 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.001408 20 8.124110 0.000000 -8.124110 0.000612 0.000000 -0.000612 21 -8.124110 0.000000 -8.124110 -0.000612 0.000000 -0.000612 22 0.000000 8.124110 -8.124110 0.000000 0.000612 -0.000612 23 8.124110 8.124110 -8.124110 0.000219 0.000219 -0.000219 24 -8.124110 8.124110 -8.124110 -0.000219 0.000219 -0.000219 25 0.000000 -8.124110 -8.124110 0.000000 -0.000612 -0.000612 26 8.124110 -8.124110 -8.124110 0.000219 -0.000219 -0.000219 27 -8.124110 -8.124110 -8.124110 -0.000219 -0.000219 -0.000219 28 4.062055 4.062055 4.062055 0.000278 0.000278 0.000278 29 -12.186164 4.062055 4.062055 0.000000 0.000182 0.000182 30 -4.062055 4.062055 4.062055 -0.000278 0.000278 0.000278 31 4.062055 -12.186164 4.062055 0.000182 0.000000 0.000182 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 0.000180 33 -4.062055 -12.186164 4.062055 -0.000182 0.000000 0.000182 34 4.062055 -4.062055 4.062055 0.000278 -0.000278 0.000278 35 -12.186164 -4.062055 4.062055 0.000000 -0.000182 0.000182 36 -4.062055 -4.062055 4.062055 -0.000278 -0.000278 0.000278 37 4.062055 4.062055 -12.186164 0.000182 0.000182 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 0.000180 0.000000 39 -4.062055 4.062055 -12.186164 -0.000182 0.000182 0.000000 40 4.062055 -12.186164 -12.186164 0.000180 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 -0.000180 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 0.000182 -0.000182 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 -0.000180 0.000000 45 -4.062055 -4.062055 -12.186164 -0.000182 -0.000182 0.000000 46 4.062055 4.062055 -4.062055 0.000278 0.000278 -0.000278 47 -12.186164 4.062055 -4.062055 0.000000 0.000182 -0.000182 48 -4.062055 4.062055 -4.062055 -0.000278 0.000278 -0.000278 49 4.062055 -12.186164 -4.062055 0.000182 0.000000 -0.000182 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 -0.000180 51 -4.062055 -12.186164 -4.062055 -0.000182 0.000000 -0.000182 52 4.062055 -4.062055 -4.062055 0.000278 -0.000278 -0.000278 53 -12.186164 -4.062055 -4.062055 0.000000 -0.000182 -0.000182 54 -4.062055 -4.062055 -4.062055 -0.000278 -0.000278 -0.000278 Time for movement 0 is [sec]: 1943.12 ================================================================= Total CPU time [sec] : 1974.44 Wall-clock time [sec] : 1974.65 Current date/time: 18-OCT-2006 13:02:31 -0400 UTC =================================================================