================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 15:03:22 -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 0.944863 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: 108 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: ----------------- Writing all calculated wave functions to wfn.dat file 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= 448 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: ---------------------- 15625 g-vectors are set up in 455 stars - kmax = 12 12 12 Input grid spacing: 0.945 bohr Final grid spacings: 1.016 1.016 1.016 bohr Number of grid points along each direction: 24 24 24 Setup messages: --------------- The Hamiltonian matrix size is 13824 reduced size is 1728 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 = -12 -12 -12 pbc shift [latt. vect. units] = -0.4792 -0.4792 -0.4792 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 32 Sizes of all non-local blocks 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 Memory usage: ------------- estimated memory usage (no MPI) : 7.55 MB in fft for local potential n = 24 24 24 max and min of potential 0.0889 -0.9680 complex potential: max value: 0.2264E+00 total electrons from atomic density is 54.03072 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.4634E-01 0.1976E-03 up Max and min values of charge density [e/bohr^3] 0.2574E-01 0.1976E-03 dn Hartree potential time [sec]: 0.02 Setup time [sec] : 5.02 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 14 14 14 14 14 14 14 14 total = 112 Number of matrix-vector multiplications: 387 275 276 267 200 278 276 316 total = 2275 Number of converged eigen-pairs per representation: 17 17 17 17 14 17 17 17 total = 133 Number of matrix-vector multiplications: 357 282 291 268 0 287 281 280 total = 2046 Number of converged eigen-pairs per representation: 21 17 17 17 14 21 21 21 total = 149 Number of matrix-vector multiplications: 349 0 0 0 0 348 350 348 total = 1395 Number of converged eigen-pairs per representation: 26 17 17 17 14 21 21 21 total = 154 Number of matrix-vector multiplications: 343 0 0 0 0 0 0 0 total = 343 Diagonalization time [sec] : 26.68 SPIN DOWN Number of converged eigen-pairs per representation: 14 14 14 14 14 14 14 14 total = 112 Number of matrix-vector multiplications: 306 286 266 267 231 271 281 269 total = 2177 Number of converged eigen-pairs per representation: 17 17 17 17 14 17 17 17 total = 133 Number of matrix-vector multiplications: 295 280 279 271 0 270 270 259 total = 1924 Number of converged eigen-pairs per representation: 21 17 17 17 14 21 21 21 total = 149 Number of matrix-vector multiplications: 362 0 0 0 0 362 373 362 total = 1459 Number of converged eigen-pairs per representation: 26 17 17 17 14 21 21 21 total = 154 Number of matrix-vector multiplications: 361 0 0 0 0 0 0 0 total = 361 Number of converged eigen-pairs per representation: 32 17 17 17 14 21 21 21 total = 160 Number of matrix-vector multiplications: 474 0 0 0 0 0 0 0 total = 474 Diagonalization time [sec] : 28.51 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0818 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2116146349 -2.8791863997 1.0000 1 2 -0.1789658409 -2.4349734386 1.0000 7 3 -0.1789658409 -2.4349734386 1.0000 6 4 -0.1789658409 -2.4349734386 1.0000 8 5 -0.1765460607 -2.4020503925 1.0000 1 6 -0.1699010444 -2.3116396294 1.0000 1 7 -0.1699010444 -2.3116396294 1.0000 1 8 -0.1555565115 -2.1164707839 1.0000 4 9 -0.1555565115 -2.1164707839 1.0000 2 10 -0.1555565115 -2.1164707839 1.0000 3 11 -0.1501741444 -2.0432393733 1.0000 8 12 -0.1501741444 -2.0432393733 1.0000 7 13 -0.1501741444 -2.0432393733 1.0000 6 14 -0.1487425980 -2.0237620402 1.0000 1 15 -0.1468093280 -1.9974583551 1.0000 1 16 -0.1468093280 -1.9974583551 1.0000 1 17 -0.1460845975 -1.9875978166 1.0000 7 18 -0.1460845975 -1.9875978166 1.0000 8 19 -0.1460845975 -1.9875978166 1.0000 6 20 -0.1386786487 -1.8868339582 1.0000 5 21 -0.1321830769 -1.7984565071 1.0000 4 22 -0.1321830769 -1.7984565071 1.0000 3 23 -0.1321830769 -1.7984565071 1.0000 2 24 -0.1319578938 -1.7953927118 1.0000 1 25 -0.1312671802 -1.7859950007 1.0000 6 26 -0.1312671802 -1.7859950007 1.0000 7 27 -0.1312671802 -1.7859950007 1.0000 8 28 -0.1197148645 -1.6288165033 1.0000 4 29 -0.1197148645 -1.6288165033 1.0000 2 30 -0.1197148645 -1.6288165033 1.0000 3 31 -0.1183732912 -1.6105633252 1.0000 6 32 -0.1183732912 -1.6105633252 1.0000 7 33 -0.1183732912 -1.6105633252 1.0000 8 34 -0.1182560863 -1.6089686591 1.0000 5 35 -0.1126948526 -1.5333036250 1.0000 1 36 -0.0762786517 -1.0378320791 0.0000 1 37 -0.0752375306 -1.0236667945 0.0000 1 38 -0.0752375306 -1.0236667945 0.0000 1 39 -0.0748309074 -1.0181343602 0.0000 8 40 -0.0748309074 -1.0181343602 0.0000 7 41 -0.0748309074 -1.0181343602 0.0000 6 42 -0.0745236599 -1.0139540120 0.0000 1 43 -0.0745236599 -1.0139540120 0.0000 1 44 -0.0740011938 -1.0068454420 0.0000 6 45 -0.0740011938 -1.0068454420 0.0000 8 46 -0.0740011938 -1.0068454420 0.0000 7 47 -0.0678015321 -0.9224940860 0.0000 3 48 -0.0678015321 -0.9224940860 0.0000 2 49 -0.0678015321 -0.9224940860 0.0000 4 50 -0.0669036279 -0.9102773806 0.0000 1 51 -0.0664555738 -0.9041812455 0.0000 6 52 -0.0664555738 -0.9041812455 0.0000 8 53 -0.0664555738 -0.9041812455 0.0000 7 54 -0.0527582893 -0.7178187326 0.0000 1 55 0.3941518086 5.3627506774 0.0000 6 56 0.3941518086 5.3627506774 0.0000 8 57 0.3941518086 5.3627506774 0.0000 7 58 0.3943758346 5.3657987301 0.0000 7 59 0.3943758346 5.3657987301 0.0000 8 60 0.3943758346 5.3657987301 0.0000 6 61 0.3944097542 5.3662602331 0.0000 1 62 0.3947321782 5.3706470707 0.0000 4 63 0.3947321782 5.3706470707 0.0000 3 64 0.3947321782 5.3706470707 0.0000 2 65 0.3954043942 5.3797931060 0.0000 1 66 0.4119317050 5.6046603920 0.0000 2 67 0.4119317050 5.6046603920 0.0000 3 68 0.4119317050 5.6046603920 0.0000 4 69 0.4131171595 5.6207894490 0.0000 8 70 0.4131171595 5.6207894490 0.0000 7 71 0.4131171595 5.6207894490 0.0000 6 72 0.4137203021 5.6289956863 0.0000 5 73 0.4146400710 5.6415098777 0.0000 1 74 0.4171700742 5.6759325961 0.0000 8 75 0.4171700742 5.6759325961 0.0000 7 76 0.4171700742 5.6759325961 0.0000 6 77 0.4176084733 5.6818973662 0.0000 1 78 0.4176392356 5.6823159118 0.0000 3 79 0.4176392356 5.6823159118 0.0000 2 80 0.4176392356 5.6823159118 0.0000 4 81 0.4181698356 5.6895351495 0.0000 8 82 0.4181698356 5.6895351495 0.0000 7 83 0.4181698356 5.6895351495 0.0000 6 84 0.4182156237 5.6901581334 0.0000 1 85 0.4569619467 6.2173328540 0.0000 1 86 0.4577473273 6.2280185865 0.0000 1 87 0.4580381806 6.2319758782 0.0000 8 88 0.4580381806 6.2319758782 0.0000 7 89 0.4580381806 6.2319758782 0.0000 6 90 0.4590395388 6.2456001576 0.0000 4 91 0.4590395388 6.2456001576 0.0000 3 92 0.4590395388 6.2456001576 0.0000 2 93 0.4600659960 6.2595659283 0.0000 5 94 0.4600659960 6.2595659284 0.0000 5 95 0.4601278480 6.2604074746 0.0000 6 96 0.4601278480 6.2604074746 0.0000 8 97 0.4601278480 6.2604074746 0.0000 7 98 0.4606377997 6.2673457748 0.0000 8 99 0.4606377997 6.2673457748 0.0000 6 100 0.4606377997 6.2673457748 0.0000 7 101 0.4607067884 6.2682844219 0.0000 4 102 0.4607067884 6.2682844219 0.0000 3 103 0.4607067884 6.2682844219 0.0000 2 104 0.4608866860 6.2707320723 0.0000 1 105 0.4822562091 6.5614815298 0.0000 1 106 0.4836672058 6.5806792686 0.0000 6 107 0.4836672058 6.5806792686 0.0000 7 108 0.4836672058 6.5806792686 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1596937070 -2.1727606390 1.0000 1 2 -0.1279011477 -1.7401974348 1.0000 1 3 -0.1279011477 -1.7401974348 1.0000 1 4 -0.1192035974 -1.6218603061 1.0000 6 5 -0.1192035974 -1.6218603061 1.0000 8 6 -0.1192035974 -1.6218603061 1.0000 7 7 -0.1162130680 -1.5811717601 1.0000 1 8 -0.1014507207 -1.3803182154 1.0000 1 9 -0.1014507207 -1.3803182154 1.0000 1 10 -0.1007976326 -1.3714324296 1.0000 8 11 -0.1007976326 -1.3714324296 1.0000 6 12 -0.1007976326 -1.3714324296 1.0000 7 13 -0.0900037928 -1.2245736043 1.0000 3 14 -0.0900037928 -1.2245736043 1.0000 2 15 -0.0900037928 -1.2245736043 1.0000 4 16 -0.0880953171 -1.1986072651 1.0000 1 17 -0.0877050093 -1.1932968152 1.0000 6 18 -0.0877050093 -1.1932968152 1.0000 8 19 -0.0877050093 -1.1932968152 1.0000 7 20 -0.0661898474 -0.9005658254 0.0000 1 21 -0.0479787660 -0.6527894939 0.0000 6 22 -0.0479787660 -0.6527894939 0.0000 8 23 -0.0479787660 -0.6527894939 0.0000 7 24 -0.0272727652 -0.3710677888 0.0000 3 25 -0.0272727652 -0.3710677888 0.0000 4 26 -0.0272727652 -0.3710677888 0.0000 2 27 -0.0057049265 -0.0776200885 0.0000 5 28 -0.0043318042 -0.0589376620 0.0000 1 29 -0.0043318042 -0.0589376620 0.0000 1 30 -0.0016637539 -0.0226367022 0.0000 1 31 -0.0015307072 -0.0208264956 0.0000 6 32 -0.0015307072 -0.0208264956 0.0000 7 33 -0.0015307072 -0.0208264956 0.0000 8 34 -0.0005157329 -0.0070169583 0.0000 1 35 -0.0005157329 -0.0070169583 0.0000 1 36 0.0000574643 0.0007818472 0.0000 7 37 0.0000574643 0.0007818472 0.0000 8 38 0.0000574643 0.0007818472 0.0000 6 39 0.0067721220 0.0921401374 0.0000 1 40 0.0109157265 0.1485171919 0.0000 4 41 0.0109157265 0.1485171919 0.0000 3 42 0.0109157265 0.1485171919 0.0000 2 43 0.0129825771 0.1766383480 0.0000 1 44 0.0130090040 0.1769979060 0.0000 6 45 0.0130090040 0.1769979060 0.0000 7 46 0.0130090040 0.1769979060 0.0000 8 47 0.0262020554 0.3564999250 0.0000 4 48 0.0262020554 0.3564999250 0.0000 3 49 0.0262020554 0.3564999250 0.0000 2 50 0.0266671484 0.3628278877 0.0000 6 51 0.0266671484 0.3628278877 0.0000 7 52 0.0266671484 0.3628278877 0.0000 8 53 0.0296741072 0.4037399677 0.0000 5 54 0.0534990416 0.7278972604 0.0000 1 55 0.3888877386 5.2911287940 0.0000 1 56 0.3897415520 5.3027456081 0.0000 2 57 0.3897415520 5.3027456081 0.0000 3 58 0.3897415520 5.3027456081 0.0000 4 59 0.3900856990 5.3074280033 0.0000 6 60 0.3900856990 5.3074280033 0.0000 7 61 0.3900856990 5.3074280033 0.0000 8 62 0.3901206182 5.3079031076 0.0000 1 63 0.3901206182 5.3079031076 0.0000 1 64 0.3903894206 5.3115603792 0.0000 7 65 0.3903894206 5.3115603792 0.0000 8 66 0.3903894206 5.3115603792 0.0000 6 67 0.4232075887 5.7580778108 0.0000 1 68 0.4236285286 5.7638050350 0.0000 7 69 0.4236285286 5.7638050350 0.0000 6 70 0.4236285286 5.7638050350 0.0000 8 71 0.4246851372 5.7781810399 0.0000 4 72 0.4246851372 5.7781810399 0.0000 2 73 0.4246851372 5.7781810399 0.0000 3 74 0.4273953327 5.8150554176 0.0000 1 75 0.4273953327 5.8150554176 0.0000 1 76 0.4281585390 5.8254394494 0.0000 6 77 0.4281585390 5.8254394494 0.0000 8 78 0.4281585390 5.8254394494 0.0000 7 79 0.4303211651 5.8548637081 0.0000 1 80 0.4319743752 5.8773569545 0.0000 5 81 0.4328158651 5.8888060978 0.0000 6 82 0.4328158651 5.8888060978 0.0000 8 83 0.4328158651 5.8888060978 0.0000 7 84 0.4370995568 5.9470891493 0.0000 4 85 0.4370995568 5.9470891493 0.0000 3 86 0.4370995568 5.9470891493 0.0000 2 87 0.4551315000 6.1924281625 0.0000 1 88 0.4551315000 6.1924281634 0.0000 1 89 0.4551806516 6.1930969097 0.0000 4 90 0.4551806516 6.1930969097 0.0000 2 91 0.4551806516 6.1930969097 0.0000 3 92 0.4553285842 6.1951096507 0.0000 6 93 0.4553285842 6.1951096507 0.0000 8 94 0.4553285842 6.1951096507 0.0000 7 95 0.4560318346 6.2046779353 0.0000 5 96 0.4560318346 6.2046779353 0.0000 5 97 0.4560729107 6.2052368087 0.0000 6 98 0.4560729107 6.2052368087 0.0000 8 99 0.4560729107 6.2052368087 0.0000 7 100 0.4575028021 6.2246916251 0.0000 4 101 0.4575028021 6.2246916251 0.0000 2 102 0.4575028021 6.2246916251 0.0000 3 103 0.4620214926 6.2861720245 0.0000 1 104 0.4620214927 6.2861720250 0.0000 1 105 0.4668234465 6.3515064487 0.0000 1 106 0.4670674887 6.3548268377 0.0000 7 107 0.4670674887 6.3548268377 0.0000 6 108 0.4670674887 6.3548268377 0.0000 8 Max and min values of charge density [e/bohr^3] 0.5120E-01 0.1618E-03 up Max and min values of charge density [e/bohr^3] 0.4204E-01 0.5133E-04 dn Hartree potential time [sec]: 0.15 Eigenvalue Energy = -7.08470562 [Ry] Hartree Energy = 7.74155672 [Ry] Integral_{Vxc*rho} = -17.54037538 [Ry] Exc = Integral{eps_xc*rho} = -25.98510963 [Ry] Electron-Ion energy = -43.27311896 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.33815852 [eV] Total Energy = -49.25966477 [Ry] Energy/atom = -12.41142865 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.1101520671 0.0304077022 0- 1 dn SRE of pot. & charge weighted pot = 2.0896070744 0.1144382094 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 6 18 18 17 total = 115 Number of matrix-vector multiplications: 325 226 219 210 121 281 291 280 total = 1953 Number of converged eigen-pairs per representation: 26 10 10 10 6 18 18 21 total = 119 Number of matrix-vector multiplications: 0 0 0 0 0 0 0 346 total = 346 Diagonalization time [sec] : 9.90 SPIN DOWN Number of converged eigen-pairs per representation: 29 10 10 10 6 17 17 16 total = 115 Number of matrix-vector multiplications: 384 299 317 276 171 278 268 288 total = 2281 Number of converged eigen-pairs per representation: 29 10 10 10 6 21 21 20 total = 127 Number of matrix-vector multiplications: 0 0 0 0 0 347 344 348 total = 1039 Diagonalization time [sec] : 14.47 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0841 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2109516836 -2.8701664170 1.0000 1 2 -0.1805376232 -2.4563587940 1.0000 6 3 -0.1805376232 -2.4563587940 1.0000 7 4 -0.1805376232 -2.4563587940 1.0000 8 5 -0.1754481314 -2.3871121856 1.0000 1 6 -0.1713391714 -2.3312064976 1.0000 1 7 -0.1713391714 -2.3312064976 1.0000 1 8 -0.1585553920 -2.1572729528 1.0000 2 9 -0.1585553920 -2.1572729528 1.0000 3 10 -0.1585553920 -2.1572729528 1.0000 4 11 -0.1535769754 -2.0895376118 1.0000 6 12 -0.1535769754 -2.0895376118 1.0000 7 13 -0.1535769754 -2.0895376118 1.0000 8 14 -0.1511911141 -2.0570760598 1.0000 6 15 -0.1511911141 -2.0570760598 1.0000 7 16 -0.1511911141 -2.0570760598 1.0000 8 17 -0.1492465042 -2.0306180869 1.0000 1 18 -0.1489092572 -2.0260295718 1.0000 1 19 -0.1489092572 -2.0260295718 1.0000 1 20 -0.1423900875 -1.9373310529 1.0000 5 21 -0.1384400404 -1.8835875015 1.0000 2 22 -0.1384400404 -1.8835875015 1.0000 4 23 -0.1384400404 -1.8835875015 1.0000 3 24 -0.1359920992 -1.8502813031 1.0000 6 25 -0.1359920992 -1.8502813031 1.0000 8 26 -0.1359920992 -1.8502813031 1.0000 7 27 -0.1316738410 -1.7915279458 1.0000 1 28 -0.1200575677 -1.6334792547 1.0000 2 29 -0.1200575677 -1.6334792547 1.0000 3 30 -0.1200575677 -1.6334792547 1.0000 4 31 -0.1183465765 -1.6101998510 1.0000 5 32 -0.1173367797 -1.5964607574 1.0000 7 33 -0.1173367797 -1.5964607574 1.0000 8 34 -0.1173367797 -1.5964607574 1.0000 6 35 -0.1069451567 -1.4550744133 1.0000 1 36 -0.0591217402 -0.8043985726 0.0000 1 37 -0.0591217402 -0.8043985726 0.0000 1 38 -0.0565662437 -0.7696289989 0.0000 6 39 -0.0565662437 -0.7696289989 0.0000 7 40 -0.0565662437 -0.7696289989 0.0000 8 41 -0.0562376020 -0.7651575651 0.0000 6 42 -0.0562376020 -0.7651575651 0.0000 7 43 -0.0562376020 -0.7651575651 0.0000 8 44 -0.0512531889 -0.6973406371 0.0000 1 45 -0.0489520354 -0.6660316037 0.0000 4 46 -0.0489520354 -0.6660316037 0.0000 2 47 -0.0489520354 -0.6660316037 0.0000 3 48 -0.0488911557 -0.6652032864 0.0000 1 49 -0.0488911557 -0.6652032864 0.0000 1 50 -0.0401595351 -0.5464026031 0.0000 7 51 -0.0401595351 -0.5464026031 0.0000 6 52 -0.0401595351 -0.5464026031 0.0000 8 53 -0.0376292096 -0.5119754997 0.0000 1 54 -0.0367746726 -0.5003488408 0.0000 1 55 0.3934545862 5.3532644088 0.0000 1 56 0.3936980666 5.3565771544 0.0000 2 57 0.3936980666 5.3565771544 0.0000 4 58 0.3936980666 5.3565771544 0.0000 3 59 0.3940205922 5.3609653729 0.0000 6 60 0.3940205922 5.3609653729 0.0000 7 61 0.3940205922 5.3609653729 0.0000 8 62 0.3942451184 5.3640202321 0.0000 1 63 0.3945220633 5.3677882885 0.0000 6 64 0.3945220633 5.3677882885 0.0000 7 65 0.3945220633 5.3677882885 0.0000 8 66 0.4114863893 5.5986015158 0.0000 2 67 0.4114863893 5.5986015158 0.0000 3 68 0.4114863893 5.5986015158 0.0000 4 69 0.4121034279 5.6069968197 0.0000 5 70 0.4150969265 5.6477257632 0.0000 8 71 0.4150969265 5.6477257632 0.0000 7 72 0.4150969265 5.6477257632 0.0000 6 73 0.4174938636 5.6803380087 0.0000 1 74 0.4179018702 5.6858892651 0.0000 3 75 0.4179018702 5.6858892651 0.0000 2 76 0.4179018702 5.6858892651 0.0000 4 77 0.4180510499 5.6879189742 0.0000 7 78 0.4180510499 5.6879189742 0.0000 8 79 0.4180510499 5.6879189742 0.0000 6 80 0.4188285536 5.6984975340 0.0000 1 81 0.4192946187 5.7048387235 0.0000 7 82 0.4192946187 5.7048387235 0.0000 8 83 0.4192946187 5.7048387235 0.0000 6 84 0.4204441218 5.7204786324 0.0000 1 85 0.4566322214 6.2128466785 0.0000 1 86 0.4579872428 6.2312828287 0.0000 1 87 0.4581950114 6.2341096856 0.0000 2 88 0.4581950114 6.2341096856 0.0000 4 89 0.4581950114 6.2341096856 0.0000 3 90 0.4582945728 6.2354642987 0.0000 5 91 0.4584281730 6.2372820366 0.0000 8 92 0.4584281730 6.2372820366 0.0000 7 93 0.4584281730 6.2372820368 0.0000 6 94 0.4585335791 6.2387161699 0.0000 8 95 0.4585335791 6.2387161702 0.0000 7 96 0.4585335791 6.2387161703 0.0000 6 97 0.4603490790 6.2634174988 0.0000 2 98 0.4603490790 6.2634174988 0.0000 4 99 0.4603490790 6.2634174988 0.0000 3 100 0.4608312348 6.2699776147 0.0000 1 101 0.4621477412 6.2878897368 0.0000 8 102 0.4621477412 6.2878897368 0.0000 7 103 0.4621477412 6.2878897368 0.0000 6 104 0.4856788555 6.6080493721 0.0000 7 105 0.4856788555 6.6080493721 0.0000 8 106 0.4856788555 6.6080493721 0.0000 6 107 0.4865850078 6.6203782990 0.0000 1 108 0.4927355615 6.7040615030 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1785973456 -2.4299597652 1.0000 1 2 -0.1544771453 -2.1017851435 1.0000 1 3 -0.1544771453 -2.1017851435 1.0000 1 4 -0.1461298033 -1.9882128778 1.0000 6 5 -0.1461298033 -1.9882128778 1.0000 7 6 -0.1461298033 -1.9882128778 1.0000 8 7 -0.1383787497 -1.8827535922 1.0000 1 8 -0.1344891956 -1.8298330975 1.0000 7 9 -0.1344891956 -1.8298330975 1.0000 6 10 -0.1344891956 -1.8298330975 1.0000 8 11 -0.1296242838 -1.7636420808 1.0000 1 12 -0.1296242838 -1.7636420808 1.0000 1 13 -0.1248033304 -1.6980491531 1.0000 3 14 -0.1248033304 -1.6980491531 1.0000 4 15 -0.1248033304 -1.6980491531 1.0000 2 16 -0.1167907201 -1.5890311792 1.0000 6 17 -0.1167907201 -1.5890311792 1.0000 8 18 -0.1167907201 -1.5890311792 1.0000 7 19 -0.1137745412 -1.5479936531 1.0000 1 20 -0.0530998581 -0.7224660492 0.0000 1 21 -0.0360909144 -0.4910457631 0.0000 6 22 -0.0360909144 -0.4910457631 0.0000 8 23 -0.0360909144 -0.4910457631 0.0000 7 24 -0.0148178569 -0.2016087976 0.0000 3 25 -0.0148178569 -0.2016087976 0.0000 4 26 -0.0148178569 -0.2016087976 0.0000 2 27 -0.0015515691 -0.0211103389 0.0000 1 28 -0.0015515691 -0.0211103389 0.0000 1 29 0.0020786597 0.0282818280 0.0000 1 30 0.0024371806 0.0331597916 0.0000 6 31 0.0024371806 0.0331597916 0.0000 8 32 0.0024371806 0.0331597916 0.0000 7 33 0.0054547851 0.0742167151 0.0000 6 34 0.0054547851 0.0742167151 0.0000 8 35 0.0054547851 0.0742167151 0.0000 7 36 0.0077784351 0.1058318317 0.0000 5 37 0.0101178686 0.1376616967 0.0000 1 38 0.0101178686 0.1376616967 0.0000 1 39 0.0141560769 0.1926047504 0.0000 1 40 0.0181216555 0.2465596203 0.0000 3 41 0.0181216555 0.2465596203 0.0000 2 42 0.0181216555 0.2465596203 0.0000 4 43 0.0228878677 0.3114077510 0.0000 7 44 0.0228878677 0.3114077510 0.0000 8 45 0.0228878677 0.3114077510 0.0000 6 46 0.0344440396 0.4686387144 0.0000 1 47 0.0465687710 0.6336053848 0.0000 3 48 0.0465687710 0.6336053848 0.0000 2 49 0.0465687710 0.6336053848 0.0000 4 50 0.0487691062 0.6635427055 0.0000 6 51 0.0487691062 0.6635427055 0.0000 8 52 0.0487691062 0.6635427055 0.0000 7 53 0.0507370847 0.6903186276 0.0000 5 54 0.0752477867 1.0238063368 0.0000 1 55 0.3818428812 5.1952778730 0.0000 1 56 0.3872789919 5.2692405081 0.0000 3 57 0.3872789919 5.2692405081 0.0000 2 58 0.3872789919 5.2692405081 0.0000 4 59 0.3884962592 5.2858024037 0.0000 6 60 0.3884962592 5.2858024037 0.0000 7 61 0.3884962592 5.2858024037 0.0000 8 62 0.3891263297 5.2943750160 0.0000 1 63 0.3891263350 5.2943750889 0.0000 1 64 0.3908043159 5.3172053613 0.0000 8 65 0.3908043159 5.3172053613 0.0000 6 66 0.3908043159 5.3172053613 0.0000 7 67 0.4180907663 5.6884593478 0.0000 8 68 0.4180907663 5.6884593478 0.0000 7 69 0.4180907663 5.6884593478 0.0000 6 70 0.4186112129 5.6955404406 0.0000 1 71 0.4195059041 5.7077134304 0.0000 4 72 0.4195059041 5.7077134304 0.0000 3 73 0.4195059041 5.7077134304 0.0000 2 74 0.4223095920 5.7458598467 0.0000 1 75 0.4247809516 5.7794846717 0.0000 6 76 0.4247809516 5.7794846717 0.0000 7 77 0.4247809516 5.7794846717 0.0000 8 78 0.4326821372 5.8869866228 0.0000 1 79 0.4333361488 5.8958849740 0.0000 5 80 0.4355605215 5.9261493430 0.0000 7 81 0.4355605215 5.9261493430 0.0000 6 82 0.4355605215 5.9261493430 0.0000 8 83 0.4402993059 5.9906242964 0.0000 2 84 0.4402993059 5.9906242964 0.0000 3 85 0.4402993059 5.9906242964 0.0000 4 86 0.4500866753 6.1237892867 0.0000 1 87 0.4520818983 6.1509358920 0.0000 3 88 0.4520818983 6.1509358920 0.0000 2 89 0.4520818983 6.1509358920 0.0000 4 90 0.4544460865 6.1831025633 0.0000 5 91 0.4558513865 6.2022227938 0.0000 7 92 0.4558513865 6.2022227938 0.0000 8 93 0.4558513865 6.2022227938 0.0000 6 94 0.4563145400 6.2085243688 0.0000 8 95 0.4563145400 6.2085243688 0.0000 7 96 0.4563145400 6.2085243688 0.0000 6 97 0.4612706356 6.2759560145 0.0000 1 98 0.4640098088 6.3132246567 0.0000 2 99 0.4640098088 6.3132246567 0.0000 3 100 0.4640098088 6.3132246567 0.0000 4 101 0.4667629289 6.3506830582 0.0000 1 102 0.4687835961 6.3781758522 0.0000 6 103 0.4687835961 6.3781758522 0.0000 8 104 0.4687835961 6.3781758522 0.0000 7 105 0.5168168043 7.0317060754 0.0000 1 106 0.5272337177 7.1734365167 0.0000 8 107 0.5272337177 7.1734365167 0.0000 6 108 0.5272337177 7.1734365167 0.0000 7 Max and min values of charge density [e/bohr^3] 0.5106E-01 0.1224E-03 up Max and min values of charge density [e/bohr^3] 0.4486E-01 0.5705E-05 dn Hartree potential time [sec]: 0.15 Eigenvalue Energy = -7.70815426 [Ry] Hartree Energy = 8.08027971 [Ry] Integral_{Vxc*rho} = -18.91986650 [Ry] Exc = Integral{eps_xc*rho} = -26.75910206 [Ry] Electron-Ion energy = -44.38438020 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.07518394 [eV] Total Energy = -49.55806198 [Ry] Energy/atom = -12.48661259 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3624307925 0.0318344859 0- 2 dn SRE of pot. & charge weighted pot = 1.2476636875 0.0722791717 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 310 211 242 233 109 290 289 279 total = 1963 Diagonalization time [sec] : 8.23 SPIN DOWN Number of converged eigen-pairs per representation: 27 10 10 10 5 18 17 18 total = 115 Number of matrix-vector multiplications: 314 259 283 306 118 264 276 289 total = 2109 Number of converged eigen-pairs per representation: 27 10 10 10 5 18 21 18 total = 119 Number of matrix-vector multiplications: 0 0 0 0 0 0 344 0 total = 344 Diagonalization time [sec] : 10.56 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0751 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2154547748 -2.9314345757 1.0000 1 2 -0.1865272898 -2.5378529994 1.0000 7 3 -0.1865272898 -2.5378529994 1.0000 6 4 -0.1865272898 -2.5378529994 1.0000 8 5 -0.1797481054 -2.4456167731 1.0000 1 6 -0.1750883261 -2.3822167473 1.0000 1 7 -0.1750883261 -2.3822167473 1.0000 1 8 -0.1648945263 -2.2435219460 1.0000 3 9 -0.1648945263 -2.2435219460 1.0000 4 10 -0.1648945263 -2.2435219460 1.0000 2 11 -0.1589297964 -2.1623670244 1.0000 7 12 -0.1589297964 -2.1623670244 1.0000 6 13 -0.1589297964 -2.1623670244 1.0000 8 14 -0.1563705971 -2.1275470700 1.0000 6 15 -0.1563705971 -2.1275470700 1.0000 8 16 -0.1563705971 -2.1275470700 1.0000 7 17 -0.1560942149 -2.1237866684 1.0000 1 18 -0.1560942149 -2.1237866684 1.0000 1 19 -0.1555409335 -2.1162588333 1.0000 1 20 -0.1485579587 -2.0212498741 1.0000 5 21 -0.1439823223 -1.9589946803 1.0000 3 22 -0.1439823223 -1.9589946803 1.0000 4 23 -0.1439823223 -1.9589946803 1.0000 2 24 -0.1431326102 -1.9474336675 1.0000 7 25 -0.1431326102 -1.9474336675 1.0000 6 26 -0.1431326102 -1.9474336675 1.0000 8 27 -0.1412191533 -1.9213995556 1.0000 1 28 -0.1285538642 -1.7490781654 1.0000 3 29 -0.1285538642 -1.7490781654 1.0000 4 30 -0.1285538642 -1.7490781654 1.0000 2 31 -0.1267382136 -1.7243747864 1.0000 5 32 -0.1266013896 -1.7225131867 1.0000 7 33 -0.1266013896 -1.7225131867 1.0000 6 34 -0.1266013896 -1.7225131866 1.0000 8 35 -0.1165070741 -1.5851719489 1.0000 1 36 -0.0320566919 -0.4361569391 0.0000 1 37 -0.0320566919 -0.4361569391 0.0000 1 38 -0.0273134071 -0.3716207541 0.0000 7 39 -0.0273134071 -0.3716207541 0.0000 8 40 -0.0273134071 -0.3716207541 0.0000 6 41 -0.0259506277 -0.3530790510 0.0000 8 42 -0.0259506277 -0.3530790510 0.0000 7 43 -0.0259506277 -0.3530790510 0.0000 6 44 -0.0219196647 -0.2982345740 0.0000 1 45 -0.0187998490 -0.2557869854 0.0000 1 46 -0.0187998490 -0.2557869854 0.0000 1 47 -0.0165759114 -0.2255285358 0.0000 2 48 -0.0165759114 -0.2255285358 0.0000 4 49 -0.0165759114 -0.2255285358 0.0000 3 50 -0.0132019879 -0.1796236065 0.0000 1 51 -0.0075602619 -0.1028634107 0.0000 7 52 -0.0075602619 -0.1028634107 0.0000 6 53 -0.0075602619 -0.1028634107 0.0000 8 54 -0.0043912275 -0.0597461635 0.0000 1 55 0.3923131152 5.3377337825 0.0000 7 56 0.3923131152 5.3377337825 0.0000 8 57 0.3923131152 5.3377337825 0.0000 6 58 0.3924819306 5.3400306510 0.0000 8 59 0.3924819306 5.3400306510 0.0000 6 60 0.3924819306 5.3400306510 0.0000 7 61 0.3929492195 5.3463884903 0.0000 1 62 0.3934082374 5.3526337965 0.0000 2 63 0.3934082374 5.3526337965 0.0000 4 64 0.3934082374 5.3526337965 0.0000 3 65 0.3953879472 5.3795693326 0.0000 1 66 0.4085189930 5.5582277154 0.0000 4 67 0.4085189930 5.5582277154 0.0000 2 68 0.4085189930 5.5582277154 0.0000 3 69 0.4107422035 5.5884762726 0.0000 5 70 0.4117604179 5.6023298937 0.0000 7 71 0.4117604179 5.6023298937 0.0000 8 72 0.4117604179 5.6023298937 0.0000 6 73 0.4151468631 5.6484051894 0.0000 1 74 0.4204979292 5.7212107257 0.0000 2 75 0.4204979292 5.7212107257 0.0000 3 76 0.4204979292 5.7212107257 0.0000 4 77 0.4209075647 5.7267841436 0.0000 8 78 0.4209075647 5.7267841436 0.0000 6 79 0.4209075647 5.7267841436 0.0000 7 80 0.4226244961 5.7501443688 0.0000 1 81 0.4232322086 5.7584127839 0.0000 8 82 0.4232322086 5.7584127839 0.0000 7 83 0.4232322086 5.7584127839 0.0000 6 84 0.4244861904 5.7754742088 0.0000 1 85 0.4556436772 6.1993967430 0.0000 3 86 0.4556436772 6.1993967430 0.0000 4 87 0.4556436772 6.1993967430 0.0000 2 88 0.4559237787 6.2032077478 0.0000 1 89 0.4573576489 6.2227166994 0.0000 1 90 0.4574886816 6.2244995041 0.0000 5 91 0.4584329096 6.2373464808 0.0000 6 92 0.4584329096 6.2373464808 0.0000 7 93 0.4584329096 6.2373464810 0.0000 8 94 0.4591311436 6.2468465135 0.0000 7 95 0.4591311436 6.2468465135 0.0000 8 96 0.4591311436 6.2468465135 0.0000 6 97 0.4605914400 6.2667150138 0.0000 2 98 0.4605914400 6.2667150138 0.0000 4 99 0.4605914400 6.2667150138 0.0000 3 100 0.4615624359 6.2799261902 0.0000 7 101 0.4615624359 6.2799261902 0.0000 6 102 0.4615624361 6.2799261936 0.0000 8 103 0.4615700371 6.2800296109 0.0000 1 104 0.4874047823 6.6315319870 0.0000 1 105 0.4885866384 6.6476120848 0.0000 8 106 0.4885866384 6.6476120848 0.0000 6 107 0.4885866384 6.6476120848 0.0000 7 108 0.5001780971 6.8053231542 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1928479758 -2.6238509887 1.0000 1 2 -0.1723498293 -2.3449573070 1.0000 1 3 -0.1723498293 -2.3449573070 1.0000 1 4 -0.1643730090 -2.2364262857 1.0000 8 5 -0.1643730090 -2.2364262857 1.0000 7 6 -0.1643730090 -2.2364262857 1.0000 6 7 -0.1582374847 -2.1529475689 1.0000 1 8 -0.1544842961 -2.1018824359 1.0000 8 9 -0.1544842961 -2.1018824359 1.0000 7 10 -0.1544842961 -2.1018824359 1.0000 6 11 -0.1506817622 -2.0501459208 1.0000 1 12 -0.1506817622 -2.0501459208 1.0000 1 13 -0.1454624029 -1.9791323616 1.0000 2 14 -0.1454624029 -1.9791323616 1.0000 3 15 -0.1454624029 -1.9791323616 1.0000 4 16 -0.1389469265 -1.8904840921 1.0000 8 17 -0.1389469265 -1.8904840921 1.0000 7 18 -0.1389469265 -1.8904840921 1.0000 6 19 -0.1368491463 -1.8619421141 1.0000 1 20 -0.0427449395 -0.5815790981 0.0000 1 21 -0.0258923981 -0.3522867903 0.0000 7 22 -0.0258923981 -0.3522867903 0.0000 6 23 -0.0258923981 -0.3522867903 0.0000 8 24 -0.0029525078 -0.0401712307 0.0000 3 25 -0.0029525078 -0.0401712307 0.0000 4 26 -0.0029525078 -0.0401712307 0.0000 2 27 0.0057892435 0.0787672893 0.0000 1 28 0.0057892435 0.0787672893 0.0000 1 29 0.0093076706 0.1266383040 0.0000 1 30 0.0122006871 0.1660001091 0.0000 7 31 0.0122006871 0.1660001091 0.0000 6 32 0.0122006871 0.1660001091 0.0000 8 33 0.0154845584 0.2106798043 0.0000 6 34 0.0154845584 0.2106798043 0.0000 8 35 0.0154845584 0.2106798043 0.0000 7 36 0.0200863270 0.2732905477 0.0000 1 37 0.0200863270 0.2732905477 0.0000 1 38 0.0209435618 0.2849539133 0.0000 5 39 0.0239627788 0.3260327751 0.0000 1 40 0.0300704729 0.4091328406 0.0000 3 41 0.0300704729 0.4091328406 0.0000 4 42 0.0300704729 0.4091328406 0.0000 2 43 0.0346676165 0.4716806560 0.0000 7 44 0.0346676165 0.4716806560 0.0000 6 45 0.0346676165 0.4716806560 0.0000 8 46 0.0508047271 0.6912389554 0.0000 1 47 0.0641797581 0.8732169523 0.0000 3 48 0.0641797581 0.8732169523 0.0000 4 49 0.0641797581 0.8732169523 0.0000 2 50 0.0655527638 0.8918977938 0.0000 7 51 0.0655527638 0.8918977938 0.0000 6 52 0.0655527638 0.8918977938 0.0000 8 53 0.0693986290 0.9442238669 0.0000 5 54 0.0950344310 1.2930194614 0.0000 1 55 0.3788445703 5.1544834547 0.0000 1 56 0.3857841050 5.2489013757 0.0000 2 57 0.3857841050 5.2489013757 0.0000 4 58 0.3857841050 5.2489013757 0.0000 3 59 0.3868525615 5.2634385814 0.0000 8 60 0.3868525615 5.2634385814 0.0000 6 61 0.3868525615 5.2634385814 0.0000 7 62 0.3877212621 5.2752579478 0.0000 1 63 0.3897973681 5.3035050303 0.0000 8 64 0.3897973681 5.3035050303 0.0000 7 65 0.3897973681 5.3035050303 0.0000 6 66 0.4154813610 5.6529563021 0.0000 8 67 0.4154813610 5.6529563021 0.0000 7 68 0.4154813610 5.6529563021 0.0000 6 69 0.4158039964 5.6573460147 0.0000 1 70 0.4174611077 5.6798923396 0.0000 2 71 0.4174611077 5.6798923396 0.0000 3 72 0.4174611077 5.6798923396 0.0000 4 73 0.4201602027 5.7166156862 0.0000 1 74 0.4231442927 5.7572166177 0.0000 8 75 0.4231442927 5.7572166177 0.0000 6 76 0.4231442927 5.7572166177 0.0000 7 77 0.4329963798 5.8912621449 0.0000 1 78 0.4356655616 5.9275784981 0.0000 5 79 0.4359145315 5.9309659333 0.0000 7 80 0.4359145315 5.9309659333 0.0000 8 81 0.4359145315 5.9309659333 0.0000 6 82 0.4427588743 6.0240886915 0.0000 4 83 0.4427588743 6.0240886915 0.0000 3 84 0.4427588743 6.0240886915 0.0000 2 85 0.4469242459 6.0807619050 0.0000 1 86 0.4497240336 6.1188552560 0.0000 4 87 0.4497240336 6.1188552560 0.0000 2 88 0.4497240336 6.1188552560 0.0000 3 89 0.4537863864 6.1741268165 0.0000 5 90 0.4545156217 6.1840486451 0.0000 8 91 0.4545156217 6.1840486451 0.0000 7 92 0.4545156221 6.1840486507 0.0000 6 93 0.4572986787 6.2219143629 0.0000 8 94 0.4572986787 6.2219143629 0.0000 7 95 0.4572986787 6.2219143630 0.0000 6 96 0.4602470453 6.2620292485 0.0000 1 97 0.4672509044 6.3573223553 0.0000 4 98 0.4672509044 6.3573223553 0.0000 3 99 0.4672509044 6.3573223553 0.0000 2 100 0.4672737577 6.3576332924 0.0000 1 101 0.4698560092 6.3927668893 0.0000 7 102 0.4698560092 6.3927668893 0.0000 8 103 0.4698560092 6.3927668893 0.0000 6 104 0.5173622556 7.0391273776 0.0000 1 105 0.5294052849 7.2029824247 0.0000 7 106 0.5294052849 7.2029824247 0.0000 8 107 0.5294052849 7.2029824247 0.0000 6 108 0.5331456647 7.2538732843 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5116E-01 0.1026E-03 up Max and min values of charge density [e/bohr^3] 0.4692E-01 0.2111E-05 dn Hartree potential time [sec]: 0.15 Eigenvalue Energy = -8.31690618 [Ry] Hartree Energy = 8.31685734 [Ry] Integral_{Vxc*rho} = -19.70897706 [Ry] Exc = Integral{eps_xc*rho} = -27.19049720 [Ry] Electron-Ion energy = -45.08079359 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02626743 [eV] Total Energy = -49.66231469 [Ry] Energy/atom = -12.51288002 [eV] 0- 3 up SRE of pot. & charge weighted pot = 1.0971142357 0.0218306245 0- 3 dn SRE of pot. & charge weighted pot = 1.0165356040 0.0556502134 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 321 235 234 240 127 285 283 295 total = 2020 Diagonalization time [sec] : 8.67 SPIN DOWN Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 317 291 273 258 119 262 299 274 total = 2093 Diagonalization time [sec] : 8.97 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0504 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2363641921 -3.2159239242 1.0000 1 2 -0.2087756251 -2.8405593999 1.0000 8 3 -0.2087756251 -2.8405593999 1.0000 6 4 -0.2087756251 -2.8405593999 1.0000 7 5 -0.1963651821 -2.6717053943 1.0000 1 6 -0.1914624807 -2.6050002201 1.0000 1 7 -0.1914624807 -2.6050002201 1.0000 1 8 -0.1877586341 -2.5546064241 1.0000 3 9 -0.1877586341 -2.5546064241 1.0000 2 10 -0.1877586341 -2.5546064241 1.0000 4 11 -0.1783488483 -2.4265787597 1.0000 1 12 -0.1775435085 -2.4156214676 1.0000 8 13 -0.1775435085 -2.4156214676 1.0000 6 14 -0.1775435085 -2.4156214676 1.0000 7 15 -0.1767897572 -2.4053660784 1.0000 1 16 -0.1767897572 -2.4053660784 1.0000 1 17 -0.1745614652 -2.3750483832 1.0000 8 18 -0.1745614652 -2.3750483832 1.0000 6 19 -0.1745614652 -2.3750483832 1.0000 7 20 -0.1721020066 -2.3415854820 1.0000 5 21 -0.1658438069 -2.2564376682 1.0000 1 22 -0.1637911558 -2.2285097072 1.0000 8 23 -0.1637911558 -2.2285097072 1.0000 6 24 -0.1637911558 -2.2285097072 1.0000 7 25 -0.1631646725 -2.2199859005 1.0000 3 26 -0.1631646725 -2.2199859005 1.0000 2 27 -0.1631646725 -2.2199859005 1.0000 4 28 -0.1542487084 -2.0986770769 1.0000 3 29 -0.1542487084 -2.0986770769 1.0000 2 30 -0.1542487084 -2.0986770769 1.0000 4 31 -0.1535890544 -2.0897019563 1.0000 8 32 -0.1535890544 -2.0897019563 1.0000 6 33 -0.1535890544 -2.0897019563 1.0000 7 34 -0.1521083250 -2.0695554488 1.0000 5 35 -0.1451769658 -1.9752487608 1.0000 1 36 0.0604033885 0.8218364229 0.0000 1 37 0.0604033885 0.8218364229 0.0000 1 38 0.0692677272 0.9424428427 0.0000 7 39 0.0692677272 0.9424428427 0.0000 6 40 0.0692677272 0.9424428427 0.0000 8 41 0.0718374777 0.9774063534 0.0000 1 42 0.0768161508 1.0451451848 0.0000 7 43 0.0768161508 1.0451451848 0.0000 6 44 0.0768161508 1.0451451848 0.0000 8 45 0.0771537817 1.0497389228 0.0000 1 46 0.0803848151 1.0936997171 0.0000 1 47 0.0803848151 1.0936997171 0.0000 1 48 0.0920162173 1.2519542493 0.0000 4 49 0.0920162173 1.2519542493 0.0000 3 50 0.0920162173 1.2519542493 0.0000 2 51 0.0997251399 1.3568403087 0.0000 7 52 0.0997251399 1.3568403087 0.0000 6 53 0.0997251399 1.3568403087 0.0000 8 54 0.1029920546 1.4012892971 0.0000 1 55 0.3776545513 5.1382922947 0.0000 8 56 0.3776545513 5.1382922947 0.0000 6 57 0.3776545513 5.1382922947 0.0000 7 58 0.3836426434 5.2197650778 0.0000 8 59 0.3836426434 5.2197650778 0.0000 6 60 0.3836426434 5.2197650778 0.0000 7 61 0.3842806793 5.2284460657 0.0000 1 62 0.3902237126 5.3093057889 0.0000 3 63 0.3902237126 5.3093057889 0.0000 2 64 0.3902237126 5.3093057889 0.0000 4 65 0.3970596069 5.4023136000 0.0000 3 66 0.3970596069 5.4023136000 0.0000 2 67 0.3970596069 5.4023136000 0.0000 4 68 0.3998874382 5.4407885066 0.0000 1 69 0.4043363861 5.5013200023 0.0000 5 70 0.4046221795 5.5052084503 0.0000 8 71 0.4046221795 5.5052084503 0.0000 6 72 0.4046221795 5.5052084503 0.0000 7 73 0.4047008066 5.5062782349 0.0000 1 74 0.4259758583 5.7957423334 0.0000 4 75 0.4259758583 5.7957423334 0.0000 3 76 0.4259758583 5.7957423334 0.0000 2 77 0.4331073057 5.8927713799 0.0000 6 78 0.4331073057 5.8927713799 0.0000 8 79 0.4331073057 5.8927713799 0.0000 7 80 0.4367658623 5.9425489690 0.0000 8 81 0.4367658623 5.9425489690 0.0000 7 82 0.4367658623 5.9425489690 0.0000 6 83 0.4369305103 5.9447891364 0.0000 1 84 0.4379499847 5.9586599020 0.0000 1 85 0.4515652129 6.1439059737 0.0000 4 86 0.4515652129 6.1439059737 0.0000 3 87 0.4515652129 6.1439059737 0.0000 2 88 0.4526261461 6.1583408187 0.0000 5 89 0.4533457344 6.1681313933 0.0000 1 90 0.4556226713 6.1991109410 0.0000 1 91 0.4581128271 6.2329915024 0.0000 8 92 0.4581128271 6.2329915024 0.0000 6 93 0.4581128271 6.2329915026 0.0000 7 94 0.4587550339 6.2417292401 0.0000 6 95 0.4587550339 6.2417292402 0.0000 8 96 0.4587550339 6.2417292403 0.0000 7 97 0.4595748865 6.2528839914 0.0000 3 98 0.4595748865 6.2528839914 0.0000 2 99 0.4595748865 6.2528839914 0.0000 4 100 0.4615091361 6.2792010044 0.0000 6 101 0.4615091361 6.2792010044 0.0000 8 102 0.4615091361 6.2792010044 0.0000 7 103 0.4646663551 6.3221574943 0.0000 1 104 0.4956575891 6.7438180258 0.0000 1 105 0.5039667399 6.8568706702 0.0000 6 106 0.5039667399 6.8568706702 0.0000 7 107 0.5039667399 6.8568706702 0.0000 8 108 0.5332598739 7.2554271923 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2490081691 -3.3879553468 1.0000 1 2 -0.2354473286 -3.2034492636 1.0000 1 3 -0.2354473286 -3.2034492636 1.0000 1 4 -0.2291659954 -3.1179866997 1.0000 6 5 -0.2291659954 -3.1179866997 1.0000 7 6 -0.2291659954 -3.1179866997 1.0000 8 7 -0.2268575189 -3.0865780307 1.0000 1 8 -0.2216194370 -3.0153097361 1.0000 6 9 -0.2216194370 -3.0153097361 1.0000 7 10 -0.2216194370 -3.0153097361 1.0000 8 11 -0.2212113844 -3.0097578533 1.0000 1 12 -0.2212113844 -3.0097578533 1.0000 1 13 -0.2143595019 -2.9165325103 1.0000 4 14 -0.2143595019 -2.9165325103 1.0000 3 15 -0.2143595019 -2.9165325103 1.0000 2 16 -0.2119535651 -2.8837978159 1.0000 6 17 -0.2119535651 -2.8837978159 1.0000 7 18 -0.2119535651 -2.8837978159 1.0000 8 19 -0.2116417998 -2.8795559993 1.0000 1 20 -0.0033456034 -0.0455196103 0.0000 1 21 0.0130076254 0.1769791494 0.0000 8 22 0.0130076254 0.1769791494 0.0000 6 23 0.0130076254 0.1769791494 0.0000 7 24 0.0396786824 0.5398602165 0.0000 3 25 0.0396786824 0.5398602165 0.0000 4 26 0.0396786824 0.5398602165 0.0000 2 27 0.0400380946 0.5447503079 0.0000 1 28 0.0403700254 0.5492664911 0.0000 1 29 0.0403700254 0.5492664911 0.0000 1 30 0.0521099839 0.7089980194 0.0000 8 31 0.0521099839 0.7089980194 0.0000 6 32 0.0521099839 0.7089980194 0.0000 7 33 0.0568702102 0.7737647056 0.0000 6 34 0.0568702102 0.7737647056 0.0000 8 35 0.0568702102 0.7737647056 0.0000 7 36 0.0635398595 0.8645106206 0.0000 1 37 0.0635398595 0.8645106207 0.0000 1 38 0.0668404780 0.9094181757 0.0000 1 39 0.0673335381 0.9161266527 0.0000 5 40 0.0760998312 1.0353990831 0.0000 3 41 0.0760998312 1.0353990831 0.0000 4 42 0.0760998312 1.0353990831 0.0000 2 43 0.0826450930 1.1244526067 0.0000 8 44 0.0826450930 1.1244526067 0.0000 6 45 0.0826450930 1.1244526067 0.0000 7 46 0.1096326495 1.4916399023 0.0000 1 47 0.1263049861 1.7184803792 0.0000 8 48 0.1263049861 1.7184803792 0.0000 6 49 0.1263049861 1.7184803792 0.0000 7 50 0.1267020111 1.7238822230 0.0000 3 51 0.1267020111 1.7238822230 0.0000 4 52 0.1267020111 1.7238822230 0.0000 2 53 0.1343008704 1.8272707822 0.0000 5 54 0.1681240638 2.2874623875 0.0000 1 55 0.3673092262 4.9975358701 0.0000 1 56 0.3783628648 5.1479294659 0.0000 7 57 0.3783628648 5.1479294659 0.0000 6 58 0.3783628648 5.1479294659 0.0000 8 59 0.3784091663 5.1485594344 0.0000 3 60 0.3784091663 5.1485594344 0.0000 2 61 0.3784091663 5.1485594344 0.0000 4 62 0.3802893729 5.1741411502 0.0000 1 63 0.3834724436 5.2174493725 0.0000 8 64 0.3834724436 5.2174493725 0.0000 7 65 0.3834724436 5.2174493725 0.0000 6 66 0.4070668029 5.5384695064 0.0000 7 67 0.4070668029 5.5384695064 0.0000 8 68 0.4070668029 5.5384695064 0.0000 6 69 0.4073412746 5.5422039143 0.0000 1 70 0.4095325951 5.5720185830 0.0000 4 71 0.4095325951 5.5720185830 0.0000 3 72 0.4095325951 5.5720185830 0.0000 2 73 0.4150833313 5.6475407889 0.0000 1 74 0.4174211907 5.6793492364 0.0000 7 75 0.4174211907 5.6793492364 0.0000 6 76 0.4174211907 5.6793492364 0.0000 8 77 0.4319572269 5.8771236377 0.0000 8 78 0.4319572269 5.8771236377 0.0000 6 79 0.4319572269 5.8771236377 0.0000 7 80 0.4345169939 5.9119513152 0.0000 1 81 0.4348286552 5.9161917165 0.0000 1 82 0.4400237990 5.9868758048 0.0000 3 83 0.4400237990 5.9868758048 0.0000 2 84 0.4400237990 5.9868758048 0.0000 4 85 0.4438086898 6.0383722713 0.0000 5 86 0.4488174612 6.1065206133 0.0000 5 87 0.4504997200 6.1294090900 0.0000 7 88 0.4504997200 6.1294090900 0.0000 8 89 0.4504997200 6.1294090900 0.0000 6 90 0.4507573017 6.1329136953 0.0000 3 91 0.4507573017 6.1329136953 0.0000 2 92 0.4507573017 6.1329136953 0.0000 4 93 0.4554757495 6.1971119529 0.0000 1 94 0.4617860505 6.2829686465 0.0000 7 95 0.4617860505 6.2829686465 0.0000 6 96 0.4617860506 6.2829686467 0.0000 8 97 0.4678759366 6.3658264187 0.0000 1 98 0.4776034037 6.4981763896 0.0000 8 99 0.4776034037 6.4981763896 0.0000 7 100 0.4776034037 6.4981763896 0.0000 6 101 0.4784659799 6.5099124296 0.0000 3 102 0.4784659799 6.5099124296 0.0000 2 103 0.4784659799 6.5099124296 0.0000 4 104 0.5272611896 7.1738102929 0.0000 1 105 0.5418477280 7.3722718176 0.0000 7 106 0.5418477280 7.3722718176 0.0000 8 107 0.5418477280 7.3722718176 0.0000 6 108 0.5456160396 7.4235427119 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5128E-01 0.7209E-04 up Max and min values of charge density [e/bohr^3] 0.5115E-01 0.1638E-06 dn Hartree potential time [sec]: 0.15 Eigenvalue Energy = -10.36523269 [Ry] Hartree Energy = 8.84297036 [Ry] Integral_{Vxc*rho} = -21.17482258 [Ry] Exc = Integral{eps_xc*rho} = -27.95750642 [Ry] Electron-Ion energy = -46.59849388 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.01597650 [eV] Total Energy = -49.72572374 [Ry] Energy/atom = -12.52885652 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1862410116 0.0032273490 0- 4 dn SRE of pot. & charge weighted pot = 0.3170037024 0.0215307328 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 321 241 235 220 114 284 296 283 total = 1994 Diagonalization time [sec] : 8.51 SPIN DOWN Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 320 289 266 249 118 264 275 284 total = 2065 Diagonalization time [sec] : 8.84 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0371 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2308612645 -3.1410521930 1.0000 1 2 -0.2038112922 -2.7730156789 1.0000 6 3 -0.2038112922 -2.7730156789 1.0000 8 4 -0.2038112922 -2.7730156789 1.0000 7 5 -0.1927182829 -2.6220864130 1.0000 1 6 -0.1873404087 -2.5489161334 1.0000 1 7 -0.1873404087 -2.5489161334 1.0000 1 8 -0.1831646060 -2.4921009968 1.0000 3 9 -0.1831646060 -2.4921009968 1.0000 4 10 -0.1831646060 -2.4921009968 1.0000 2 11 -0.1741542895 -2.3695084326 1.0000 6 12 -0.1741542895 -2.3695084326 1.0000 8 13 -0.1741542895 -2.3695084326 1.0000 7 14 -0.1728422765 -2.3516574461 1.0000 1 15 -0.1719359161 -2.3393256878 1.0000 1 16 -0.1719359161 -2.3393256878 1.0000 1 17 -0.1711152680 -2.3281601136 1.0000 6 18 -0.1711152680 -2.3281601136 1.0000 8 19 -0.1711152680 -2.3281601136 1.0000 7 20 -0.1674784007 -2.2786776249 1.0000 5 21 -0.1602564453 -2.1804171437 1.0000 1 22 -0.1602139770 -2.1798393282 1.0000 3 23 -0.1602139770 -2.1798393282 1.0000 4 24 -0.1602139770 -2.1798393282 1.0000 2 25 -0.1596965022 -2.1727986702 1.0000 6 26 -0.1596965022 -2.1727986702 1.0000 8 27 -0.1596965022 -2.1727986702 1.0000 7 28 -0.1491502606 -2.0293086157 1.0000 3 29 -0.1491502606 -2.0293086157 1.0000 4 30 -0.1491502606 -2.0293086157 1.0000 2 31 -0.1476145449 -2.0084139745 1.0000 5 32 -0.1475577650 -2.0076414387 1.0000 6 33 -0.1475577650 -2.0076414387 1.0000 8 34 -0.1475577650 -2.0076414387 1.0000 7 35 -0.1382724913 -1.8813078628 1.0000 1 36 0.0481081749 0.6545502055 0.0000 1 37 0.0481081749 0.6545502055 0.0000 1 38 0.0562454814 0.7652647710 0.0000 7 39 0.0562454814 0.7652647710 0.0000 6 40 0.0562454814 0.7652647710 0.0000 8 41 0.0590000028 0.8027422376 0.0000 1 42 0.0633319845 0.8616823146 0.0000 7 43 0.0633319845 0.8616823146 0.0000 6 44 0.0633319845 0.8616823146 0.0000 8 45 0.0643334536 0.8753081031 0.0000 1 46 0.0664231639 0.9037402831 0.0000 1 47 0.0664231639 0.9037402831 0.0000 1 48 0.0776699320 1.0567615606 0.0000 4 49 0.0776699320 1.0567615606 0.0000 2 50 0.0776699320 1.0567615606 0.0000 3 51 0.0847059918 1.1524927827 0.0000 7 52 0.0847059918 1.1524927827 0.0000 6 53 0.0847059918 1.1524927827 0.0000 8 54 0.0877510287 1.1939229467 0.0000 1 55 0.3818138724 5.1948831851 0.0000 8 56 0.3818138724 5.1948831851 0.0000 6 57 0.3818138724 5.1948831851 0.0000 7 58 0.3858358950 5.2496060202 0.0000 8 59 0.3858358950 5.2496060202 0.0000 6 60 0.3858358950 5.2496060202 0.0000 7 61 0.3864474741 5.2579270429 0.0000 1 62 0.3909563396 5.3192737652 0.0000 3 63 0.3909563396 5.3192737652 0.0000 2 64 0.3909563396 5.3192737652 0.0000 4 65 0.3990041220 5.4287702827 0.0000 1 66 0.3997663780 5.4391413853 0.0000 3 67 0.3997663780 5.4391413853 0.0000 2 68 0.3997663780 5.4391413853 0.0000 4 69 0.4053623974 5.5152797067 0.0000 5 70 0.4059568265 5.5233673897 0.0000 8 71 0.4059568265 5.5233673897 0.0000 6 72 0.4059568265 5.5233673898 0.0000 7 73 0.4085258927 5.5583215913 0.0000 1 74 0.4258938011 5.7946258791 0.0000 4 75 0.4258938011 5.7946258791 0.0000 3 76 0.4258938011 5.7946258791 0.0000 2 77 0.4311264253 5.8658199180 0.0000 8 78 0.4311264253 5.8658199180 0.0000 6 79 0.4311264253 5.8658199180 0.0000 7 80 0.4344268915 5.9107254001 0.0000 8 81 0.4344268915 5.9107254001 0.0000 7 82 0.4344268915 5.9107254001 0.0000 6 83 0.4350676840 5.9194438947 0.0000 1 84 0.4353613476 5.9234394230 0.0000 1 85 0.4510565520 6.1369852357 0.0000 4 86 0.4510565520 6.1369852357 0.0000 3 87 0.4510565520 6.1369852357 0.0000 2 88 0.4534250481 6.1692105195 0.0000 5 89 0.4538275877 6.1746873929 0.0000 1 90 0.4554458183 6.1967047140 0.0000 1 91 0.4583176522 6.2357783125 0.0000 6 92 0.4583176522 6.2357783127 0.0000 7 93 0.4583176524 6.2357783149 0.0000 8 94 0.4586615240 6.2404569631 0.0000 7 95 0.4586615240 6.2404569633 0.0000 6 96 0.4586615240 6.2404569635 0.0000 8 97 0.4598365638 6.2564443201 0.0000 3 98 0.4598365638 6.2564443201 0.0000 2 99 0.4598365638 6.2564443201 0.0000 4 100 0.4614168346 6.2779451687 0.0000 7 101 0.4614168346 6.2779451687 0.0000 8 102 0.4614168347 6.2779451698 0.0000 6 103 0.4641844667 6.3156010165 0.0000 1 104 0.4945185789 6.7283208811 0.0000 1 105 0.5016638955 6.8255386294 0.0000 6 106 0.5016638955 6.8255386294 0.0000 8 107 0.5016638955 6.8255386294 0.0000 7 108 0.5284472463 7.1899475441 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2312148607 -3.1458631522 1.0000 1 2 -0.2162822066 -2.9426924469 1.0000 1 3 -0.2162822066 -2.9426924469 1.0000 1 4 -0.2095455432 -2.8510347515 1.0000 6 5 -0.2095455432 -2.8510347515 1.0000 7 6 -0.2095455432 -2.8510347515 1.0000 8 7 -0.2061831119 -2.8052861843 1.0000 1 8 -0.2015496750 -2.7422445688 1.0000 6 9 -0.2015496750 -2.7422445688 1.0000 7 10 -0.2015496750 -2.7422445688 1.0000 8 11 -0.2004402922 -2.7271505282 1.0000 1 12 -0.2004402922 -2.7271505282 1.0000 1 13 -0.1938343596 -2.6372715301 1.0000 4 14 -0.1938343596 -2.6372715301 1.0000 3 15 -0.1938343596 -2.6372715301 1.0000 2 16 -0.1905611700 -2.5927371672 1.0000 6 17 -0.1905611700 -2.5927371672 1.0000 7 18 -0.1905611700 -2.5927371672 1.0000 8 19 -0.1896928192 -2.5809225597 1.0000 1 20 -0.0102660262 -0.1396774987 0.0000 1 21 0.0070881626 0.0964401230 0.0000 6 22 0.0070881626 0.0964401230 0.0000 8 23 0.0070881626 0.0964401230 0.0000 7 24 0.0334231576 0.4547487974 0.0000 3 25 0.0334231576 0.4547487974 0.0000 4 26 0.0334231576 0.4547487974 0.0000 2 27 0.0365445154 0.4972173682 0.0000 1 28 0.0365445154 0.4972173682 0.0000 1 29 0.0370080170 0.5035236777 0.0000 1 30 0.0470525592 0.6401877103 0.0000 8 31 0.0470525592 0.6401877103 0.0000 6 32 0.0470525592 0.6401877103 0.0000 7 33 0.0519219571 0.7064397645 0.0000 6 34 0.0519219571 0.7064397645 0.0000 8 35 0.0519219571 0.7064397645 0.0000 7 36 0.0581152016 0.7907038105 0.0000 1 37 0.0581152016 0.7907038105 0.0000 1 38 0.0607375801 0.8263833676 0.0000 5 39 0.0611995337 0.8326686159 0.0000 1 40 0.0702547801 0.9558724877 0.0000 3 41 0.0702547801 0.9558724877 0.0000 4 42 0.0702547801 0.9558724877 0.0000 2 43 0.0764759641 1.0405166720 0.0000 6 44 0.0764759641 1.0405166720 0.0000 8 45 0.0764759641 1.0405166720 0.0000 7 46 0.0991181063 1.3485811308 0.0000 1 47 0.1147511656 1.5612814085 0.0000 3 48 0.1147511656 1.5612814085 0.0000 4 49 0.1147511656 1.5612814085 0.0000 2 50 0.1151073835 1.5661280388 0.0000 6 51 0.1151073835 1.5661280388 0.0000 8 52 0.1151073835 1.5661280388 0.0000 7 53 0.1214711197 1.6527117606 0.0000 5 54 0.1521999846 2.0708025499 0.0000 1 55 0.3704489905 5.0402548755 0.0000 1 56 0.3803391877 5.1748189203 0.0000 3 57 0.3803391877 5.1748189203 0.0000 2 58 0.3803391877 5.1748189203 0.0000 4 59 0.3807159212 5.1799446813 0.0000 6 60 0.3807159212 5.1799446813 0.0000 7 61 0.3807159212 5.1799446813 0.0000 8 62 0.3823486224 5.2021588873 0.0000 1 63 0.3853096607 5.2424461811 0.0000 8 64 0.3853096607 5.2424461811 0.0000 7 65 0.3853096607 5.2424461811 0.0000 6 66 0.4102216673 5.5813939613 0.0000 7 67 0.4102216673 5.5813939613 0.0000 8 68 0.4102216673 5.5813939613 0.0000 6 69 0.4105253066 5.5855252166 0.0000 1 70 0.4125323640 5.6128328378 0.0000 4 71 0.4125323640 5.6128328378 0.0000 3 72 0.4125323640 5.6128328378 0.0000 2 73 0.4177951748 5.6844375897 0.0000 1 74 0.4203408271 5.7190732256 0.0000 7 75 0.4203408271 5.7190732256 0.0000 8 76 0.4203408271 5.7190732256 0.0000 6 77 0.4341997911 5.9076355181 0.0000 8 78 0.4341997911 5.9076355181 0.0000 6 79 0.4341997911 5.9076355181 0.0000 7 80 0.4359704832 5.9317272006 0.0000 1 81 0.4380011917 5.9593566145 0.0000 1 82 0.4427100402 6.0234242646 0.0000 2 83 0.4427100402 6.0234242646 0.0000 3 84 0.4427100402 6.0234242646 0.0000 4 85 0.4428107647 6.0247947029 0.0000 5 86 0.4500886417 6.1238160416 0.0000 5 87 0.4501587587 6.1247700389 0.0000 3 88 0.4501587587 6.1247700389 0.0000 2 89 0.4501587587 6.1247700389 0.0000 4 90 0.4518811016 6.1482038919 0.0000 8 91 0.4518811016 6.1482038919 0.0000 7 92 0.4518811016 6.1482038919 0.0000 6 93 0.4569815737 6.2175998958 0.0000 1 94 0.4601242877 6.2603590333 0.0000 7 95 0.4601242877 6.2603590335 0.0000 6 96 0.4601242878 6.2603590352 0.0000 8 97 0.4680921036 6.3687675435 0.0000 1 98 0.4751450174 6.4647280778 0.0000 3 99 0.4751450174 6.4647280778 0.0000 2 100 0.4751450174 6.4647280778 0.0000 4 101 0.4766809394 6.4856255247 0.0000 8 102 0.4766809394 6.4856255247 0.0000 7 103 0.4766809394 6.4856255247 0.0000 6 104 0.5273060716 7.1744209492 0.0000 1 105 0.5411184353 7.3623492075 0.0000 8 106 0.5411184353 7.3623492075 0.0000 7 107 0.5411184353 7.3623492076 0.0000 6 108 0.5452944297 7.4191669515 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5124E-01 0.7572E-04 up Max and min values of charge density [e/bohr^3] 0.5004E-01 0.3094E-06 dn Hartree potential time [sec]: 0.16 Eigenvalue Energy = -9.82219627 [Ry] Hartree Energy = 8.71265895 [Ry] Integral_{Vxc*rho} = -20.87041425 [Ry] Exc = Integral{eps_xc*rho} = -27.79659225 [Ry] Electron-Ion energy = -46.21973324 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00040173 [eV] Total Energy = -49.72731816 [Ry] Energy/atom = -12.52925825 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.2507073373 0.0033431418 0- 5 dn SRE of pot. & charge weighted pot = 0.1792612815 0.0043817375 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 320 234 242 234 126 283 285 283 total = 2007 Diagonalization time [sec] : 8.56 SPIN DOWN Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 319 296 250 305 115 275 287 263 total = 2110 Diagonalization time [sec] : 9.00 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0386 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2336572044 -3.1790931916 1.0000 1 2 -0.2070946675 -2.8176886276 1.0000 8 3 -0.2070946675 -2.8176886276 1.0000 6 4 -0.2070946675 -2.8176886276 1.0000 7 5 -0.1954821858 -2.6596915231 1.0000 1 6 -0.1897088269 -2.5811403564 1.0000 1 7 -0.1897088269 -2.5811403564 1.0000 1 8 -0.1868817336 -2.5426754910 1.0000 2 9 -0.1868817336 -2.5426754910 1.0000 4 10 -0.1868817336 -2.5426754910 1.0000 3 11 -0.1774544341 -2.4144095397 1.0000 8 12 -0.1774544341 -2.4144095397 1.0000 6 13 -0.1774544341 -2.4144095397 1.0000 7 14 -0.1758288217 -2.3922917827 1.0000 1 15 -0.1744219201 -2.3731497610 1.0000 1 16 -0.1744219201 -2.3731497610 1.0000 1 17 -0.1742286137 -2.3705196725 1.0000 7 18 -0.1742286137 -2.3705196725 1.0000 8 19 -0.1742286137 -2.3705196725 1.0000 6 20 -0.1714732085 -2.3330301806 1.0000 5 21 -0.1639510258 -2.2306848669 1.0000 2 22 -0.1639510258 -2.2306848669 1.0000 4 23 -0.1639510258 -2.2306848669 1.0000 3 24 -0.1629032144 -2.2164285545 1.0000 1 25 -0.1627702705 -2.2146197462 1.0000 8 26 -0.1627702705 -2.2146197462 1.0000 6 27 -0.1627702705 -2.2146197462 1.0000 7 28 -0.1528771676 -2.0800161675 1.0000 2 29 -0.1528771676 -2.0800161675 1.0000 4 30 -0.1528771676 -2.0800161675 1.0000 3 31 -0.1516580354 -2.0634288979 1.0000 5 32 -0.1509246001 -2.0534499246 1.0000 8 33 -0.1509246001 -2.0534499246 1.0000 6 34 -0.1509246001 -2.0534499246 1.0000 7 35 -0.1415129080 -1.9253963238 1.0000 1 36 0.0674148414 0.9172328494 0.0000 1 37 0.0674148414 0.9172328494 0.0000 1 38 0.0762899141 1.0379853136 0.0000 6 39 0.0762899141 1.0379853136 0.0000 7 40 0.0762899141 1.0379853136 0.0000 8 41 0.0767555444 1.0443205855 0.0000 1 42 0.0848724252 1.1547572426 0.0000 1 43 0.0853381642 1.1610939943 0.0000 6 44 0.0853381642 1.1610939943 0.0000 7 45 0.0853381642 1.1610939943 0.0000 8 46 0.0868279303 1.1813634538 0.0000 1 47 0.0868279303 1.1813634539 0.0000 1 48 0.1011300220 1.3759548535 0.0000 4 49 0.1011300220 1.3759548535 0.0000 3 50 0.1011300220 1.3759548535 0.0000 2 51 0.1071548309 1.4579271978 0.0000 7 52 0.1071548309 1.4579271978 0.0000 6 53 0.1071548309 1.4579271978 0.0000 8 54 0.1099552847 1.4960296129 0.0000 1 55 0.3797002734 5.1661259798 0.0000 6 56 0.3797002734 5.1661259798 0.0000 8 57 0.3797002734 5.1661259798 0.0000 7 58 0.3843128659 5.2288839907 0.0000 7 59 0.3843128659 5.2288839907 0.0000 6 60 0.3843128659 5.2288839907 0.0000 8 61 0.3847393208 5.2346862511 0.0000 1 62 0.3901254975 5.3079694938 0.0000 3 63 0.3901254975 5.3079694938 0.0000 4 64 0.3901254975 5.3079694938 0.0000 2 65 0.3979582087 5.4145397964 0.0000 2 66 0.3979582087 5.4145397964 0.0000 3 67 0.3979582087 5.4145397964 0.0000 4 68 0.3993375833 5.4333072902 0.0000 1 69 0.4038227988 5.4943322366 0.0000 5 70 0.4049292101 5.5093858470 0.0000 6 71 0.4049292101 5.5093858470 0.0000 8 72 0.4049292101 5.5093858470 0.0000 7 73 0.4078451283 5.5490592465 0.0000 1 74 0.4270037946 5.8097282281 0.0000 3 75 0.4270037946 5.8097282281 0.0000 4 76 0.4270037946 5.8097282281 0.0000 2 77 0.4339710912 5.9045238720 0.0000 7 78 0.4339710912 5.9045238720 0.0000 8 79 0.4339710912 5.9045238720 0.0000 6 80 0.4375104877 5.9526801939 0.0000 6 81 0.4375104877 5.9526801939 0.0000 7 82 0.4375104877 5.9526801939 0.0000 8 83 0.4381161926 5.9609212928 0.0000 1 84 0.4383807381 5.9645206466 0.0000 1 85 0.4507480073 6.1327872376 0.0000 4 86 0.4507480073 6.1327872376 0.0000 3 87 0.4507480073 6.1327872376 0.0000 2 88 0.4521261059 6.1515373713 0.0000 5 89 0.4532058026 6.1662275093 0.0000 1 90 0.4554251058 6.1964229041 0.0000 1 91 0.4580580809 6.2322466373 0.0000 7 92 0.4580580810 6.2322466379 0.0000 6 93 0.4580580813 6.2322466426 0.0000 8 94 0.4583611689 6.2363703925 0.0000 7 95 0.4583611691 6.2363703945 0.0000 8 96 0.4583611694 6.2363703988 0.0000 6 97 0.4593088359 6.2492641600 0.0000 3 98 0.4593088359 6.2492641600 0.0000 4 99 0.4593088359 6.2492641600 0.0000 2 100 0.4615896733 6.2802967771 0.0000 7 101 0.4615896733 6.2802967771 0.0000 8 102 0.4615896733 6.2802967771 0.0000 6 103 0.4645126776 6.3200665890 0.0000 1 104 0.4976855827 6.7714105011 0.0000 1 105 0.5063423959 6.8891933707 0.0000 7 106 0.5063423959 6.8891933707 0.0000 6 107 0.5063423959 6.8891933707 0.0000 8 108 0.5377456477 7.3164597331 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2348203999 -3.1949193967 1.0000 1 2 -0.2202984796 -2.9973370542 1.0000 1 3 -0.2202984796 -2.9973370542 1.0000 1 4 -0.2136720162 -2.9071787182 1.0000 7 5 -0.2136720162 -2.9071787182 1.0000 6 6 -0.2136720162 -2.9071787182 1.0000 8 7 -0.2104544627 -2.8634013289 1.0000 1 8 -0.2056683023 -2.7982817876 1.0000 7 9 -0.2056683023 -2.7982817876 1.0000 6 10 -0.2056683023 -2.7982817876 1.0000 8 11 -0.2050129480 -2.7893651685 1.0000 1 12 -0.2050129480 -2.7893651685 1.0000 1 13 -0.1980436956 -2.6945429132 1.0000 4 14 -0.1980436956 -2.6945429132 1.0000 2 15 -0.1980436956 -2.6945429132 1.0000 3 16 -0.1952388997 -2.6563814212 1.0000 6 17 -0.1952388997 -2.6563814212 1.0000 7 18 -0.1952388997 -2.6563814212 1.0000 8 19 -0.1944063253 -2.6450535801 1.0000 1 20 -0.0031562069 -0.0429427200 0.0000 1 21 0.0151766067 0.2064898756 0.0000 8 22 0.0151766067 0.2064898756 0.0000 6 23 0.0151766067 0.2064898756 0.0000 7 24 0.0426133999 0.5797893961 0.0000 2 25 0.0426133999 0.5797893961 0.0000 3 26 0.0426133999 0.5797893961 0.0000 4 27 0.0458828210 0.6242724863 0.0000 1 28 0.0458828210 0.6242724863 0.0000 1 29 0.0459911466 0.6257463430 0.0000 1 30 0.0570667668 0.7764390163 0.0000 8 31 0.0570667668 0.7764390163 0.0000 6 32 0.0570667668 0.7764390163 0.0000 7 33 0.0624742652 0.8500123581 0.0000 7 34 0.0624742652 0.8500123581 0.0000 8 35 0.0624742652 0.8500123581 0.0000 6 36 0.0685598691 0.9328118667 0.0000 1 37 0.0685598691 0.9328118667 0.0000 1 38 0.0711643856 0.9682483969 0.0000 5 39 0.0715945676 0.9741013673 0.0000 1 40 0.0817149793 1.1117976657 0.0000 2 41 0.0817149793 1.1117976657 0.0000 3 42 0.0817149793 1.1117976657 0.0000 4 43 0.0881060176 1.1987528544 0.0000 8 44 0.0881060176 1.1987528544 0.0000 6 45 0.0881060176 1.1987528544 0.0000 7 46 0.1091353484 1.4848737229 0.0000 1 47 0.1253186913 1.7050610502 0.0000 2 48 0.1253186913 1.7050610502 0.0000 4 49 0.1253186913 1.7050610502 0.0000 3 50 0.1256295767 1.7092908949 0.0000 8 51 0.1256295767 1.7092908949 0.0000 6 52 0.1256295767 1.7092908949 0.0000 7 53 0.1319432251 1.7951931314 0.0000 5 54 0.1622300027 2.2072689704 0.0000 1 55 0.3691706193 5.0228616123 0.0000 1 56 0.3792305932 5.1597356043 0.0000 3 57 0.3792305932 5.1597356043 0.0000 4 58 0.3792305932 5.1597356043 0.0000 2 59 0.3796383751 5.1652838045 0.0000 7 60 0.3796383751 5.1652838045 0.0000 6 61 0.3796383751 5.1652838045 0.0000 8 62 0.3813232869 5.1882083767 0.0000 1 63 0.3844546472 5.2308130391 0.0000 6 64 0.3844546472 5.2308130391 0.0000 8 65 0.3844546472 5.2308130391 0.0000 7 66 0.4106597808 5.5873548459 0.0000 6 67 0.4106597808 5.5873548459 0.0000 7 68 0.4106597808 5.5873548459 0.0000 8 69 0.4110037433 5.5920347301 0.0000 1 70 0.4128172886 5.6167094648 0.0000 4 71 0.4128172886 5.6167094648 0.0000 3 72 0.4128172886 5.6167094648 0.0000 2 73 0.4190936390 5.7021042333 0.0000 1 74 0.4210717435 5.7290179279 0.0000 7 75 0.4210717435 5.7290179279 0.0000 6 76 0.4210717435 5.7290179279 0.0000 8 77 0.4340924462 5.9061750040 0.0000 6 78 0.4340924462 5.9061750040 0.0000 7 79 0.4340924462 5.9061750040 0.0000 8 80 0.4366833311 5.9414260657 0.0000 1 81 0.4379828498 5.9591070579 0.0000 1 82 0.4415319000 6.0073947249 0.0000 3 83 0.4415319000 6.0073947249 0.0000 2 84 0.4415319000 6.0073947249 0.0000 4 85 0.4450071271 6.0546779701 0.0000 5 86 0.4491572142 6.1111432251 0.0000 5 87 0.4517888270 6.1469484227 0.0000 6 88 0.4517888270 6.1469484227 0.0000 7 89 0.4517888270 6.1469484229 0.0000 8 90 0.4522907521 6.1537775148 0.0000 3 91 0.4522907521 6.1537775148 0.0000 2 92 0.4522907521 6.1537775148 0.0000 4 93 0.4566011608 6.2124240730 0.0000 1 94 0.4603034908 6.2627972347 0.0000 7 95 0.4603034908 6.2627972347 0.0000 6 96 0.4603034908 6.2627972348 0.0000 8 97 0.4684116976 6.3731158755 0.0000 1 98 0.4759481552 6.4756554103 0.0000 2 99 0.4759481552 6.4756554103 0.0000 3 100 0.4759481552 6.4756554103 0.0000 4 101 0.4792492526 6.5205694814 0.0000 7 102 0.4792492526 6.5205694814 0.0000 6 103 0.4792492526 6.5205694814 0.0000 8 104 0.5321038617 7.2396987219 0.0000 1 105 0.5454778773 7.4216629030 0.0000 7 106 0.5454778773 7.4216629030 0.0000 6 107 0.5454778777 7.4216629085 0.0000 8 108 0.5500745559 7.4842043924 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7237E-04 up Max and min values of charge density [e/bohr^3] 0.5018E-01 0.2516E-06 dn Hartree potential time [sec]: 0.15 Eigenvalue Energy = -10.01749740 [Ry] Hartree Energy = 8.73927366 [Ry] Integral_{Vxc*rho} = -20.96422403 [Ry] Exc = Integral{eps_xc*rho} = -27.84048012 [Ry] Electron-Ion energy = -46.28787658 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00015851 [eV] Total Energy = -49.72794727 [Ry] Energy/atom = -12.52941676 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0183890717 0.0006364718 0- 6 dn SRE of pot. & charge weighted pot = 0.0158149669 0.0003643283 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 320 234 211 242 138 296 283 284 total = 2008 Diagonalization time [sec] : 8.60 SPIN DOWN Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 319 275 321 277 114 286 275 288 total = 2155 Diagonalization time [sec] : 9.16 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0384 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2332013604 -3.1728910694 1.0000 1 2 -0.2064830603 -2.8093672215 1.0000 8 3 -0.2064830603 -2.8093672215 1.0000 6 4 -0.2064830603 -2.8093672215 1.0000 7 5 -0.1948457125 -2.6510317951 1.0000 1 6 -0.1892827568 -2.5753433323 1.0000 1 7 -0.1892827568 -2.5753433323 1.0000 1 8 -0.1861104662 -2.5321817809 1.0000 2 9 -0.1861104662 -2.5321817809 1.0000 4 10 -0.1861104662 -2.5321817809 1.0000 3 11 -0.1766850720 -2.4039417531 1.0000 6 12 -0.1766850720 -2.4039417531 1.0000 8 13 -0.1766850720 -2.4039417531 1.0000 7 14 -0.1752852441 -2.3848959737 1.0000 1 15 -0.1740743320 -2.3684205459 1.0000 1 16 -0.1740743320 -2.3684205459 1.0000 1 17 -0.1735585104 -2.3614023808 1.0000 7 18 -0.1735585104 -2.3614023808 1.0000 8 19 -0.1735585104 -2.3614023808 1.0000 6 20 -0.1706023869 -2.3211819562 1.0000 5 21 -0.1630322690 -2.2181844453 1.0000 2 22 -0.1630322690 -2.2181844453 1.0000 4 23 -0.1630322690 -2.2181844453 1.0000 3 24 -0.1625633372 -2.2118042536 1.0000 1 25 -0.1621697219 -2.2064488026 1.0000 8 26 -0.1621697219 -2.2064488026 1.0000 6 27 -0.1621697219 -2.2064488026 1.0000 7 28 -0.1521479886 -2.0700951034 1.0000 2 29 -0.1521479886 -2.0700951034 1.0000 4 30 -0.1521479886 -2.0700951034 1.0000 3 31 -0.1507772789 -2.0514455011 1.0000 5 32 -0.1503849450 -2.0461074847 1.0000 8 33 -0.1503849450 -2.0461074847 1.0000 6 34 -0.1503849450 -2.0461074847 1.0000 7 35 -0.1410417120 -1.9189853256 1.0000 1 36 0.0648713432 0.8826265214 0.0000 1 37 0.0648713432 0.8826265214 0.0000 1 38 0.0736589642 1.0021891357 0.0000 7 39 0.0736589642 1.0021891357 0.0000 6 40 0.0736589642 1.0021891357 0.0000 8 41 0.0744047872 1.0123366542 0.0000 1 42 0.0821474858 1.1176822627 0.0000 1 43 0.0824340771 1.1215815661 0.0000 6 44 0.0824340771 1.1215815661 0.0000 7 45 0.0824340771 1.1215815661 0.0000 8 46 0.0841012855 1.1442652709 0.0000 1 47 0.0841012855 1.1442652709 0.0000 1 48 0.0980469995 1.3340078660 0.0000 4 49 0.0980469995 1.3340078660 0.0000 3 50 0.0980469995 1.3340078660 0.0000 2 51 0.1041642822 1.4172383913 0.0000 7 52 0.1041642822 1.4172383913 0.0000 6 53 0.1041642822 1.4172383913 0.0000 8 54 0.1069501373 1.4551421785 0.0000 1 55 0.3799811921 5.1699481036 0.0000 6 56 0.3799811921 5.1699481036 0.0000 8 57 0.3799811921 5.1699481036 0.0000 7 58 0.3845251359 5.2317720936 0.0000 7 59 0.3845251359 5.2317720936 0.0000 8 60 0.3845251359 5.2317720936 0.0000 6 61 0.3849672064 5.2377868170 0.0000 1 62 0.3902511353 5.3096788964 0.0000 3 63 0.3902511353 5.3096788964 0.0000 4 64 0.3902511353 5.3096788964 0.0000 2 65 0.3982160946 5.4180485399 0.0000 3 66 0.3982160946 5.4180485399 0.0000 2 67 0.3982160946 5.4180485399 0.0000 4 68 0.3992530685 5.4321573989 0.0000 1 69 0.4041314752 5.4985320246 0.0000 5 70 0.4050923508 5.5116055066 0.0000 6 71 0.4050923508 5.5116055066 0.0000 8 72 0.4050923508 5.5116055066 0.0000 7 73 0.4078921910 5.5496995728 0.0000 1 74 0.4269757957 5.8093472808 0.0000 3 75 0.4269757957 5.8093472808 0.0000 4 76 0.4269757957 5.8093472808 0.0000 2 77 0.4336751203 5.9004969511 0.0000 7 78 0.4336751203 5.9004969511 0.0000 8 79 0.4336751203 5.9004969511 0.0000 6 80 0.4371098571 5.9472292938 0.0000 6 81 0.4371098571 5.9472292938 0.0000 7 82 0.4371098571 5.9472292938 0.0000 8 83 0.4377422454 5.9558334430 0.0000 1 84 0.4379450790 5.9585931560 0.0000 1 85 0.4508606312 6.1343195758 0.0000 4 86 0.4508606312 6.1343195758 0.0000 3 87 0.4508606312 6.1343195758 0.0000 2 88 0.4523743606 6.1549150758 0.0000 5 89 0.4532935482 6.1674213583 0.0000 1 90 0.4554004210 6.1960870484 0.0000 1 91 0.4581526159 6.2335328613 0.0000 6 92 0.4581526159 6.2335328613 0.0000 7 93 0.4581526160 6.2335328622 0.0000 8 94 0.4583386642 6.2360641970 0.0000 6 95 0.4583386642 6.2360641974 0.0000 8 96 0.4583386643 6.2360641993 0.0000 7 97 0.4593671778 6.2500579474 0.0000 3 98 0.4593671778 6.2500579474 0.0000 4 99 0.4593671778 6.2500579474 0.0000 2 100 0.4615593214 6.2798838156 0.0000 7 101 0.4615593214 6.2798838156 0.0000 6 102 0.4615593214 6.2798838156 0.0000 8 103 0.4644017953 6.3185579465 0.0000 1 104 0.4972773487 6.7658561512 0.0000 1 105 0.5057969598 6.8817722760 0.0000 7 106 0.5057969598 6.8817722760 0.0000 8 107 0.5057969598 6.8817722760 0.0000 6 108 0.5365525804 7.3002270986 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2344240870 -3.1895272425 1.0000 1 2 -0.2198908288 -2.9917906385 1.0000 1 3 -0.2198908288 -2.9917906385 1.0000 1 4 -0.2132438733 -2.9013534917 1.0000 7 5 -0.2132438733 -2.9013534917 1.0000 6 6 -0.2132438733 -2.9013534917 1.0000 8 7 -0.2100225858 -2.8575252976 1.0000 1 8 -0.2052909764 -2.7931479672 1.0000 7 9 -0.2052909764 -2.7931479672 1.0000 6 10 -0.2052909764 -2.7931479672 1.0000 8 11 -0.2044995544 -2.7823800368 1.0000 1 12 -0.2044995544 -2.7823800368 1.0000 1 13 -0.1976553137 -2.6892586672 1.0000 4 14 -0.1976553137 -2.6892586672 1.0000 2 15 -0.1976553137 -2.6892586672 1.0000 3 16 -0.1947147892 -2.6492504794 1.0000 6 17 -0.1947147892 -2.6492504794 1.0000 7 18 -0.1947147892 -2.6492504794 1.0000 8 19 -0.1938894715 -2.6380213718 1.0000 1 20 -0.0043044018 -0.0585648296 0.0000 1 21 0.0141779982 0.1929030078 0.0000 8 22 0.0141779982 0.1929030078 0.0000 6 23 0.0141779982 0.1929030078 0.0000 7 24 0.0416695737 0.5669478861 0.0000 2 25 0.0416695737 0.5669478861 0.0000 3 26 0.0416695737 0.5669478861 0.0000 4 27 0.0448624782 0.6103899058 0.0000 1 28 0.0448624782 0.6103899058 0.0000 1 29 0.0452456497 0.6156032611 0.0000 1 30 0.0561162894 0.7635070097 0.0000 6 31 0.0561162894 0.7635070097 0.0000 8 32 0.0561162894 0.7635070097 0.0000 7 33 0.0613868406 0.8352170753 0.0000 8 34 0.0613868406 0.8352170753 0.0000 6 35 0.0613868406 0.8352170753 0.0000 7 36 0.0670869703 0.9127719009 0.0000 1 37 0.0670869703 0.9127719010 0.0000 1 38 0.0702037986 0.9551788426 0.0000 5 39 0.0704055279 0.9579235315 0.0000 1 40 0.0806392688 1.0971617636 0.0000 3 41 0.0806392688 1.0971617636 0.0000 2 42 0.0806392688 1.0971617636 0.0000 4 43 0.0867217497 1.1799187818 0.0000 6 44 0.0867217497 1.1799187818 0.0000 8 45 0.0867217497 1.1799187818 0.0000 7 46 0.1073900984 1.4611282004 0.0000 1 47 0.1237822609 1.6841566857 0.0000 3 48 0.1237822609 1.6841566857 0.0000 2 49 0.1237822609 1.6841566857 0.0000 4 50 0.1239896376 1.6869782118 0.0000 6 51 0.1239896376 1.6869782118 0.0000 8 52 0.1239896376 1.6869782118 0.0000 7 53 0.1304101808 1.7743348375 0.0000 5 54 0.1603575704 2.1817930308 0.0000 1 55 0.3693110385 5.0247721280 0.0000 1 56 0.3794034790 5.1620878552 0.0000 3 57 0.3794034790 5.1620878552 0.0000 2 58 0.3794034790 5.1620878552 0.0000 4 59 0.3798121949 5.1676487613 0.0000 6 60 0.3798121949 5.1676487613 0.0000 7 61 0.3798121949 5.1676487613 0.0000 8 62 0.3814713457 5.1902228350 0.0000 1 63 0.3845802497 5.2325219617 0.0000 6 64 0.3845802497 5.2325219617 0.0000 8 65 0.3845802497 5.2325219617 0.0000 7 66 0.4106988553 5.5878864850 0.0000 6 67 0.4106988553 5.5878864850 0.0000 7 68 0.4106988553 5.5878864850 0.0000 8 69 0.4109799300 5.5917107313 0.0000 1 70 0.4129031045 5.6178770592 0.0000 4 71 0.4129031045 5.6178770592 0.0000 3 72 0.4129031045 5.6178770592 0.0000 2 73 0.4189118977 5.6996314982 0.0000 1 74 0.4209716924 5.7276566530 0.0000 6 75 0.4209716924 5.7276566530 0.0000 7 76 0.4209716924 5.7276566530 0.0000 8 77 0.4341398189 5.9068195477 0.0000 6 78 0.4341398189 5.9068195477 0.0000 8 79 0.4341398189 5.9068195477 0.0000 7 80 0.4368314129 5.9434408380 0.0000 1 81 0.4376377170 5.9544112505 0.0000 1 82 0.4416634712 6.0091848569 0.0000 3 83 0.4416634712 6.0091848569 0.0000 2 84 0.4416634712 6.0091848569 0.0000 4 85 0.4447572886 6.0512787172 0.0000 5 86 0.4493174587 6.1133234794 0.0000 5 87 0.4517449353 6.1463512412 0.0000 8 88 0.4517449353 6.1463512412 0.0000 6 89 0.4517449353 6.1463512412 0.0000 7 90 0.4520246690 6.1501572409 0.0000 3 91 0.4520246690 6.1501572409 0.0000 2 92 0.4520246690 6.1501572409 0.0000 4 93 0.4566426782 6.2129889516 0.0000 1 94 0.4602893961 6.2626054656 0.0000 6 95 0.4602893961 6.2626054656 0.0000 8 96 0.4602893961 6.2626054656 0.0000 7 97 0.4683727285 6.3725856693 0.0000 1 98 0.4758338000 6.4740995166 0.0000 2 99 0.4758338000 6.4740995166 0.0000 3 100 0.4758338000 6.4740995166 0.0000 4 101 0.4788744590 6.5154701145 0.0000 6 102 0.4788744590 6.5154701145 0.0000 8 103 0.4788744590 6.5154701145 0.0000 7 104 0.5315014467 7.2315023835 0.0000 1 105 0.5448899984 7.4136643398 0.0000 6 106 0.5448899984 7.4136643398 0.0000 8 107 0.5448899984 7.4136643398 0.0000 7 108 0.5495213814 7.4766780117 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7301E-04 up Max and min values of charge density [e/bohr^3] 0.5017E-01 0.2596E-06 dn Hartree potential time [sec]: 0.16 Eigenvalue Energy = -9.98657908 [Ry] Hartree Energy = 8.73476140 [Ry] Integral_{Vxc*rho} = -20.95014521 [Ry] Exc = Integral{eps_xc*rho} = -27.83380717 [Ry] Electron-Ion energy = -46.27594357 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = 0.00000105 [eV] Total Energy = -49.72794309 [Ry] Energy/atom = -12.52941570 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0278369588 0.0003138877 0- 7 dn SRE of pot. & charge weighted pot = 0.0220931020 0.0006699087 SPIN UP Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 336 209 236 234 119 274 281 296 total = 1985 Diagonalization time [sec] : 8.54 SPIN DOWN Number of converged eigen-pairs per representation: 26 10 10 10 5 18 18 18 total = 115 Number of matrix-vector multiplications: 334 260 291 308 112 274 276 273 total = 2128 Diagonalization time [sec] : 9.14 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0387 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2334771502 -3.1766434105 1.0000 1 2 -0.2067570862 -2.8130955636 1.0000 8 3 -0.2067570862 -2.8130955636 1.0000 6 4 -0.2067570862 -2.8130955636 1.0000 7 5 -0.1950227648 -2.6534407333 1.0000 1 6 -0.1894982977 -2.5782759382 1.0000 1 7 -0.1894982977 -2.5782759382 1.0000 1 8 -0.1863741118 -2.5357688908 1.0000 2 9 -0.1863741118 -2.5357688908 1.0000 4 10 -0.1863741118 -2.5357688908 1.0000 3 11 -0.1768821549 -2.4066232226 1.0000 6 12 -0.1768821549 -2.4066232226 1.0000 8 13 -0.1768821549 -2.4066232226 1.0000 7 14 -0.1755503332 -2.3885027230 1.0000 1 15 -0.1743463518 -2.3721215936 1.0000 1 16 -0.1743463518 -2.3721215936 1.0000 1 17 -0.1737689003 -2.3642649041 1.0000 7 18 -0.1737689003 -2.3642649041 1.0000 6 19 -0.1737689003 -2.3642649041 1.0000 8 20 -0.1708627305 -2.3247241392 1.0000 5 21 -0.1632222701 -2.2207695622 1.0000 3 22 -0.1632222701 -2.2207695622 1.0000 4 23 -0.1632222701 -2.2207695622 1.0000 2 24 -0.1628701657 -2.2159789002 1.0000 1 25 -0.1624101984 -2.2097206771 1.0000 6 26 -0.1624101984 -2.2097206771 1.0000 8 27 -0.1624101984 -2.2097206771 1.0000 7 28 -0.1524325045 -2.0739661696 1.0000 2 29 -0.1524325045 -2.0739661696 1.0000 4 30 -0.1524325045 -2.0739661696 1.0000 3 31 -0.1510386930 -2.0550022497 1.0000 5 32 -0.1507069885 -2.0504891441 1.0000 6 33 -0.1507069885 -2.0504891441 1.0000 8 34 -0.1507069885 -2.0504891441 1.0000 7 35 -0.1413844187 -1.9236481234 1.0000 1 36 0.0669353954 0.9107096025 0.0000 1 37 0.0669353954 0.9107096025 0.0000 1 38 0.0758124667 1.0314892593 0.0000 8 39 0.0758124667 1.0314892593 0.0000 7 40 0.0758124667 1.0314892593 0.0000 6 41 0.0762964121 1.0380737237 0.0000 1 42 0.0843533300 1.1476945371 0.0000 1 43 0.0848065480 1.1538609312 0.0000 8 44 0.0848065480 1.1538609312 0.0000 7 45 0.0848065480 1.1538609312 0.0000 6 46 0.0862858784 1.1739884045 0.0000 1 47 0.0862858784 1.1739884045 0.0000 1 48 0.1005924104 1.3686402176 0.0000 3 49 0.1005924104 1.3686402176 0.0000 2 50 0.1005924104 1.3686402176 0.0000 4 51 0.1065814093 1.4501253381 0.0000 8 52 0.1065814093 1.4501253381 0.0000 7 53 0.1065814093 1.4501253381 0.0000 6 54 0.1093116580 1.4872725560 0.0000 1 55 0.3797372314 5.1666288224 0.0000 6 56 0.3797372314 5.1666288224 0.0000 8 57 0.3797372314 5.1666288224 0.0000 7 58 0.3843563542 5.2294756837 0.0000 7 59 0.3843563542 5.2294756837 0.0000 6 60 0.3843563542 5.2294756837 0.0000 8 61 0.3847722515 5.2351342996 0.0000 1 62 0.3901622767 5.3084699042 0.0000 3 63 0.3901622767 5.3084699042 0.0000 4 64 0.3901622767 5.3084699042 0.0000 2 65 0.3980193410 5.4153715496 0.0000 4 66 0.3980193410 5.4153715496 0.0000 3 67 0.3980193410 5.4153715496 0.0000 2 68 0.3992650657 5.4323206307 0.0000 1 69 0.4040134122 5.4969256832 0.0000 5 70 0.4049850594 5.5101457209 0.0000 6 71 0.4049850594 5.5101457209 0.0000 7 72 0.4049850594 5.5101457209 0.0000 8 73 0.4077792601 5.5481630570 0.0000 1 74 0.4271439415 5.8116350392 0.0000 3 75 0.4271439415 5.8116350392 0.0000 2 76 0.4271439415 5.8116350392 0.0000 4 77 0.4340355858 5.9054013728 0.0000 8 78 0.4340355858 5.9054013728 0.0000 6 79 0.4340355858 5.9054013733 0.0000 7 80 0.4374751449 5.9521993269 0.0000 8 81 0.4374751449 5.9521993269 0.0000 7 82 0.4374751449 5.9521993269 0.0000 6 83 0.4380609445 5.9601695986 0.0000 1 84 0.4382953150 5.9633583965 0.0000 1 85 0.4509102163 6.1349942204 0.0000 4 86 0.4509102163 6.1349942204 0.0000 3 87 0.4509102163 6.1349942204 0.0000 2 88 0.4522668889 6.1534528375 0.0000 5 89 0.4532253369 6.1664932884 0.0000 1 90 0.4554137822 6.1962688380 0.0000 1 91 0.4580794358 6.2325371871 0.0000 6 92 0.4580794358 6.2325371876 0.0000 8 93 0.4580794359 6.2325371888 0.0000 7 94 0.4583532454 6.2362625858 0.0000 8 95 0.4583532456 6.2362625891 0.0000 7 96 0.4583532456 6.2362625891 0.0000 6 97 0.4592962046 6.2490923000 0.0000 4 98 0.4592962046 6.2490923000 0.0000 3 99 0.4592962046 6.2490923000 0.0000 2 100 0.4615756426 6.2801058779 0.0000 8 101 0.4615756426 6.2801058780 0.0000 6 102 0.4615756426 6.2801058785 0.0000 7 103 0.4644028086 6.3185717327 0.0000 1 104 0.4976546487 6.7709896197 0.0000 1 105 0.5063859494 6.8897859506 0.0000 8 106 0.5063859494 6.8897859506 0.0000 7 107 0.5063859494 6.8897859506 0.0000 6 108 0.5376521594 7.3151877509 0.0000 1 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2349332345 -3.1964546015 1.0000 1 2 -0.2204699500 -2.9996700459 1.0000 1 3 -0.2204699500 -2.9996700459 1.0000 1 4 -0.2138333060 -2.9093731953 1.0000 8 5 -0.2138333060 -2.9093731953 1.0000 6 6 -0.2138333060 -2.9093731953 1.0000 7 7 -0.2106371815 -2.8658873639 1.0000 1 8 -0.2059063572 -2.8015207146 1.0000 8 9 -0.2059063572 -2.8015207146 1.0000 7 10 -0.2059063572 -2.8015207146 1.0000 6 11 -0.2051246996 -2.7908856381 1.0000 1 12 -0.2051246996 -2.7908856381 1.0000 1 13 -0.1982825855 -2.6977932015 1.0000 2 14 -0.1982825855 -2.6977932015 1.0000 4 15 -0.1982825855 -2.6977932015 1.0000 3 16 -0.1953551661 -2.6579633189 1.0000 8 17 -0.1953551661 -2.6579633189 1.0000 6 18 -0.1953551661 -2.6579633189 1.0000 7 19 -0.1945416355 -2.6468945840 1.0000 1 20 -0.0036535465 -0.0497094225 0.0000 1 21 0.0150915394 0.2053324668 0.0000 6 22 0.0150915394 0.2053324668 0.0000 8 23 0.0150915394 0.2053324668 0.0000 7 24 0.0428157818 0.5825429637 0.0000 3 25 0.0428157818 0.5825429637 0.0000 4 26 0.0428157818 0.5825429637 0.0000 2 27 0.0459947173 0.6257949248 0.0000 1 28 0.0459947173 0.6257949248 0.0000 1 29 0.0464670710 0.6322216748 0.0000 1 30 0.0574140587 0.7811641997 0.0000 6 31 0.0574140587 0.7811641997 0.0000 8 32 0.0574140587 0.7811641997 0.0000 7 33 0.0627120796 0.8532480124 0.0000 6 34 0.0627120796 0.8532480124 0.0000 8 35 0.0627120796 0.8532480124 0.0000 7 36 0.0681646031 0.9274339573 0.0000 1 37 0.0681646031 0.9274339573 0.0000 1 38 0.0715660868 0.9737138643 0.0000 5 39 0.0716374955 0.9746854365 0.0000 1 40 0.0821407751 1.1175909574 0.0000 4 41 0.0821407751 1.1175909574 0.0000 3 42 0.0821407751 1.1175909574 0.0000 2 43 0.0880778609 1.1983697599 0.0000 6 44 0.0880778609 1.1983697599 0.0000 8 45 0.0880778609 1.1983697599 0.0000 7 46 0.1082438038 1.4727435464 0.0000 1 47 0.1248734180 1.6990027501 0.0000 3 48 0.1248734180 1.6990027501 0.0000 4 49 0.1248734180 1.6990027501 0.0000 2 50 0.1250006486 1.7007338241 0.0000 6 51 0.1250006486 1.7007338241 0.0000 8 52 0.1250006486 1.7007338241 0.0000 7 53 0.1314898445 1.7890245263 0.0000 5 54 0.1611497202 2.1925708630 0.0000 1 55 0.3691466329 5.0225352581 0.0000 1 56 0.3792894727 5.1605367075 0.0000 2 57 0.3792894727 5.1605367075 0.0000 3 58 0.3792894727 5.1605367075 0.0000 4 59 0.3797032669 5.1661667085 0.0000 8 60 0.3797032669 5.1661667085 0.0000 6 61 0.3797032669 5.1661667085 0.0000 7 62 0.3813583291 5.1886851541 0.0000 1 63 0.3844869906 5.2312530961 0.0000 6 64 0.3844869906 5.2312530961 0.0000 8 65 0.3844869906 5.2312530961 0.0000 7 66 0.4108002433 5.5892659499 0.0000 6 67 0.4108002433 5.5892659499 0.0000 8 68 0.4108002433 5.5892659499 0.0000 7 69 0.4110536930 5.5927143367 0.0000 1 70 0.4130006074 5.6192036641 0.0000 3 71 0.4130006074 5.6192036641 0.0000 2 72 0.4130006074 5.6192036641 0.0000 4 73 0.4190493274 5.7015013389 0.0000 1 74 0.4210440104 5.7286405969 0.0000 8 75 0.4210440104 5.7286405969 0.0000 6 76 0.4210440104 5.7286405969 0.0000 7 77 0.4341335304 5.9067339880 0.0000 7 78 0.4341335304 5.9067339880 0.0000 6 79 0.4341335304 5.9067339880 0.0000 8 80 0.4366621911 5.9411384394 0.0000 1 81 0.4378165389 5.9568442646 0.0000 1 82 0.4415111397 6.0071122650 0.0000 3 83 0.4415111397 6.0071122650 0.0000 2 84 0.4415111397 6.0071122650 0.0000 4 85 0.4450285573 6.0549695442 0.0000 5 86 0.4492314244 6.1121529142 0.0000 5 87 0.4517010648 6.1457543476 0.0000 6 88 0.4517010648 6.1457543476 0.0000 7 89 0.4517010649 6.1457543483 0.0000 8 90 0.4522649419 6.1534263463 0.0000 4 91 0.4522649419 6.1534263463 0.0000 3 92 0.4522649419 6.1534263463 0.0000 2 93 0.4565920019 6.2122994599 0.0000 1 94 0.4603235835 6.2630706121 0.0000 7 95 0.4603235835 6.2630706121 0.0000 8 96 0.4603235835 6.2630706121 0.0000 6 97 0.4684105822 6.3731006993 0.0000 1 98 0.4759323424 6.4754402647 0.0000 2 99 0.4759323424 6.4754402647 0.0000 3 100 0.4759323424 6.4754402647 0.0000 4 101 0.4791470556 6.5191790091 0.0000 6 102 0.4791470556 6.5191790091 0.0000 8 103 0.4791470556 6.5191790091 0.0000 7 104 0.5320560939 7.2390488017 0.0000 1 105 0.5453597848 7.4200561598 0.0000 8 106 0.5453597848 7.4200561598 0.0000 7 107 0.5453597848 7.4200561598 0.0000 6 108 0.5501002786 7.4845543707 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7279E-04 up Max and min values of charge density [e/bohr^3] 0.5020E-01 0.2536E-06 dn Hartree potential time [sec]: 0.14 Eigenvalue Energy = -10.00699179 [Ry] Hartree Energy = 8.73739602 [Ry] Integral_{Vxc*rho} = -20.95961482 [Ry] Exc = Integral{eps_xc*rho} = -27.83821707 [Ry] Electron-Ion energy = -46.28261995 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000199 [eV] Total Energy = -49.72795098 [Ry] Energy/atom = -12.52941769 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0007603941 0.0000342151 0- 8 dn SRE of pot. & charge weighted pot = 0.0008680585 0.0000219761 Time for self-consistent field [sec] : 187.64 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 0.004994 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.004994 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.004994 0.000000 5 8.124110 8.124110 0.000000 0.002471 0.002471 0.000000 6 -8.124110 8.124110 0.000000 -0.002471 0.002471 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.004994 0.000000 8 8.124110 -8.124110 0.000000 0.002471 -0.002471 0.000000 9 -8.124110 -8.124110 0.000000 -0.002471 -0.002471 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.004994 11 8.124110 0.000000 8.124110 0.002471 0.000000 0.002471 12 -8.124110 0.000000 8.124110 -0.002471 0.000000 0.002471 13 0.000000 8.124110 8.124110 0.000000 0.002471 0.002471 14 8.124110 8.124110 8.124110 0.000483 0.000483 0.000483 15 -8.124110 8.124110 8.124110 -0.000483 0.000483 0.000483 16 0.000000 -8.124110 8.124110 0.000000 -0.002471 0.002471 17 8.124110 -8.124110 8.124110 0.000483 -0.000483 0.000483 18 -8.124110 -8.124110 8.124110 -0.000483 -0.000483 0.000483 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.004994 20 8.124110 0.000000 -8.124110 0.002471 0.000000 -0.002471 21 -8.124110 0.000000 -8.124110 -0.002471 0.000000 -0.002471 22 0.000000 8.124110 -8.124110 0.000000 0.002471 -0.002471 23 8.124110 8.124110 -8.124110 0.000483 0.000483 -0.000483 24 -8.124110 8.124110 -8.124110 -0.000483 0.000483 -0.000483 25 0.000000 -8.124110 -8.124110 0.000000 -0.002471 -0.002471 26 8.124110 -8.124110 -8.124110 0.000483 -0.000483 -0.000483 27 -8.124110 -8.124110 -8.124110 -0.000483 -0.000483 -0.000483 28 4.062055 4.062055 4.062055 0.000105 0.000105 0.000105 29 -12.186164 4.062055 4.062055 0.000000 -0.001468 -0.001468 30 -4.062055 4.062055 4.062055 -0.000105 0.000105 0.000105 31 4.062055 -12.186164 4.062055 -0.001468 0.000000 -0.001468 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 -0.002952 33 -4.062055 -12.186164 4.062055 0.001468 0.000000 -0.001468 34 4.062055 -4.062055 4.062055 0.000105 -0.000105 0.000105 35 -12.186164 -4.062055 4.062055 0.000000 0.001468 -0.001468 36 -4.062055 -4.062055 4.062055 -0.000105 -0.000105 0.000105 37 4.062055 4.062055 -12.186164 -0.001468 -0.001468 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 -0.002952 0.000000 39 -4.062055 4.062055 -12.186164 0.001468 -0.001468 0.000000 40 4.062055 -12.186164 -12.186164 -0.002952 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 0.002952 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 -0.001468 0.001468 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 0.002952 0.000000 45 -4.062055 -4.062055 -12.186164 0.001468 0.001468 0.000000 46 4.062055 4.062055 -4.062055 0.000105 0.000105 -0.000105 47 -12.186164 4.062055 -4.062055 0.000000 -0.001468 0.001468 48 -4.062055 4.062055 -4.062055 -0.000105 0.000105 -0.000105 49 4.062055 -12.186164 -4.062055 -0.001468 0.000000 0.001468 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 0.002952 51 -4.062055 -12.186164 -4.062055 0.001468 0.000000 0.001468 52 4.062055 -4.062055 -4.062055 0.000105 -0.000105 -0.000105 53 -12.186164 -4.062055 -4.062055 0.000000 0.001468 0.001468 54 -4.062055 -4.062055 -4.062055 -0.000105 -0.000105 -0.000105 Time for movement 0 is [sec]: 188.16 ================================================================= Total CPU time [sec] : 193.18 Wall-clock time [sec] : 257.49 Current date/time: 18-OCT-2006 15:07:39 -0400 UTC =================================================================