================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 12:00:01 -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 0.850377 bohrs WARNING: grid spacing may be rescaled below!! Grid points are shifted from origin! shift vector = 0.5000 0.5000 0.5000 [units of grid spacing] Finite-difference expansion of order 12 Eigenvalue data: ---------------- Number of states: 81 Net cluster charge: 0.000 Fermi temperature = 80.0 [K] Self-consistency data: ---------------------- Max number of iterations is 50 Using ARPACK (implicitly restarted Arnoldi eigensolver) Self-consistency convergence criterion is 0.00020 Ry Diagonalization tolerance is 0.10000E-03 Tolerance in initial diagonalization 100.000 Buffer size in subspace is 1 Mixer data: ----------- Anderson mixer Initial Jacobian: 0.300 Mixing memory is 4 Atom data: ---------- Total # of atom types is 1 Atom coordinates input in lattice vector units There are 54 H atoms and their initial coordinates are: x [bohr] y [bohr] z [bohr] movable? 0.000000000 0.000000000 0.000000000 1 8.124109639 0.000000000 0.000000000 1 16.248219279 0.000000000 0.000000000 1 0.000000000 8.124109639 0.000000000 1 8.124109639 8.124109639 0.000000000 1 16.248219279 8.124109639 0.000000000 1 0.000000000 16.248219279 0.000000000 1 8.124109639 16.248219279 0.000000000 1 16.248219279 16.248219279 0.000000000 1 0.000000000 0.000000000 8.124109639 1 8.124109639 0.000000000 8.124109639 1 16.248219279 0.000000000 8.124109639 1 0.000000000 8.124109639 8.124109639 1 8.124109639 8.124109639 8.124109639 1 16.248219279 8.124109639 8.124109639 1 0.000000000 16.248219279 8.124109639 1 8.124109639 16.248219279 8.124109639 1 16.248219279 16.248219279 8.124109639 1 0.000000000 0.000000000 16.248219279 1 8.124109639 0.000000000 16.248219279 1 16.248219279 0.000000000 16.248219279 1 0.000000000 8.124109639 16.248219279 1 8.124109639 8.124109639 16.248219279 1 16.248219279 8.124109639 16.248219279 1 0.000000000 16.248219279 16.248219279 1 8.124109639 16.248219279 16.248219279 1 16.248219279 16.248219279 16.248219279 1 4.062054820 4.062054820 4.062054820 1 12.186164459 4.062054820 4.062054820 1 20.310274099 4.062054820 4.062054820 1 4.062054820 12.186164459 4.062054820 1 12.186164459 12.186164459 4.062054820 1 20.310274099 12.186164459 4.062054820 1 4.062054820 20.310274099 4.062054820 1 12.186164459 20.310274099 4.062054820 1 20.310274099 20.310274099 4.062054820 1 4.062054820 4.062054820 12.186164459 1 12.186164459 4.062054820 12.186164459 1 20.310274099 4.062054820 12.186164459 1 4.062054820 12.186164459 12.186164459 1 12.186164459 12.186164459 12.186164459 1 20.310274099 12.186164459 12.186164459 1 4.062054820 20.310274099 12.186164459 1 12.186164459 20.310274099 12.186164459 1 20.310274099 20.310274099 12.186164459 1 4.062054820 4.062054820 20.310274099 1 12.186164459 4.062054820 20.310274099 1 20.310274099 4.062054820 20.310274099 1 4.062054820 12.186164459 20.310274099 1 12.186164459 12.186164459 20.310274099 1 20.310274099 12.186164459 20.310274099 1 4.062054820 20.310274099 20.310274099 1 12.186164459 20.310274099 20.310274099 1 20.310274099 20.310274099 20.310274099 1 Total number of atoms = 54 Correlation data: ----------------- Exchange-Correlation functional is ca LDA, Ceperley-Alder, Perdew-Zunger parametrization Other input data: ----------------- Spin-polarized computation! Using new (r*V_ps) interpolation of pseudopot. ! No eigenvalue output File! OutEvFlag = 0 No minimization! No molecular dynamics! No polarizability! Pseudopotential messages ------------------------ Pseudopotential file for atom type 1 is H_POTRE.DAT H ca nrl nc ATM3 30-JUN- 4 Troullier-Martins 1s 1.00 r= 1.99/ ion charge = 1.000 logarithmic parameters of pseudopot. radial grid r(i) = a*[Exp(b(i-1)) - 1)] H : a = 0.247875E-02 b = 0.100000E-01 nr = 1079 NOTICE: No Core-Correction ! Occupancy of orbitals : 1.000 # of pseudopot= 1, Local component is l = 0, Core radius= 1.99 Using order 18 for calculating dV/dr in pseudo Normalization check and Kleinman-Bylander Integral s p d H Normalization 1.00001673 H K-B Integral -1.76269563 Performing Fourier transform of pseudopotentials: H nql= 496 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: ---------------------- 24389 g-vectors are set up in 680 stars - kmax = 14 14 14 Input grid spacing: 0.850 bohr Final grid spacings: 0.870 0.870 0.870 bohr Number of grid points along each direction: 28 28 28 Setup messages: --------------- The Hamiltonian matrix size is 21952 reduced size is 2744 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 = -14 -14 -14 pbc shift [latt. vect. units] = -0.4821 -0.4821 -0.4821 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 56 Sizes of all non-local blocks 56 52 52 52 52 52 52 52 52 52 52 52 52 48 48 52 48 48 52 52 52 52 48 48 52 48 48 48 52 48 52 52 52 48 52 48 52 52 52 52 56 52 52 52 52 48 52 48 52 52 52 48 52 48 Memory usage: ------------- estimated memory usage (no MPI) : 9.84 MB in fft for local potential n = 28 28 28 max and min of potential 0.0933 -1.9572 total electrons from atomic density is 54.00521 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.9828E-01 0.1575E-03 up Max and min values of charge density [e/bohr^3] 0.4562E-01 0.1575E-03 dn Hartree potential time [sec]: 0.04 Setup time [sec] : 5.39 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 250 278 302 304 246 342 340 346 total = 2408 Number of converged eigen-pairs per representation: 13 11 13 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 438 0 326 0 0 329 314 319 total = 1726 Number of converged eigen-pairs per representation: 16 11 13 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 421 0 0 0 0 341 339 349 total = 1450 Number of converged eigen-pairs per representation: 20 11 13 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 416 0 0 0 0 0 0 0 total = 416 Number of converged eigen-pairs per representation: 25 11 13 11 11 16 16 16 total = 119 Number of matrix-vector multiplications: 396 0 0 0 0 0 0 0 total = 396 Diagonalization time [sec] : 21.50 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 253 273 312 320 239 374 344 349 total = 2464 Number of converged eigen-pairs per representation: 13 11 11 13 11 13 13 13 total = 98 Number of matrix-vector multiplications: 365 0 0 319 0 314 323 321 total = 1642 Number of converged eigen-pairs per representation: 16 11 11 13 11 16 16 16 total = 110 Number of matrix-vector multiplications: 432 0 0 0 0 337 350 338 total = 1457 Number of converged eigen-pairs per representation: 20 11 11 13 11 16 16 16 total = 114 Number of matrix-vector multiplications: 418 0 0 0 0 0 0 0 total = 418 Number of converged eigen-pairs per representation: 25 11 11 13 11 16 16 16 total = 119 Number of matrix-vector multiplications: 413 0 0 0 0 0 0 0 total = 413 Diagonalization time [sec] : 21.55 Electrons in up, down spins: 35.18 18.82 Net magnetic moment (in Bohr magnetons): 16.35 Fermi level at -0.1069 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2378329552 -3.2359076214 1.0000 1 2 -0.2111309917 -2.8726060472 1.0000 8 3 -0.2111309917 -2.8726060472 1.0000 7 4 -0.2111309917 -2.8726060472 1.0000 6 5 -0.2062888820 -2.8067252703 1.0000 1 6 -0.1972226262 -2.6833716074 1.0000 1 7 -0.1972226262 -2.6833716074 1.0000 1 8 -0.1931098339 -2.6274137778 1.0000 4 9 -0.1931098339 -2.6274137778 1.0000 3 10 -0.1931098339 -2.6274137778 1.0000 2 11 -0.1864425734 -2.5367003651 1.0000 7 12 -0.1864425734 -2.5367003651 1.0000 8 13 -0.1864425734 -2.5367003651 1.0000 6 14 -0.1805599036 -2.4566619366 1.0000 5 15 -0.1800455711 -2.4496640308 1.0000 1 16 -0.1792744779 -2.4391726912 1.0000 8 17 -0.1792744779 -2.4391726912 1.0000 7 18 -0.1792744779 -2.4391726912 1.0000 6 19 -0.1750410610 -2.3815736680 1.0000 1 20 -0.1750410610 -2.3815736680 1.0000 1 21 -0.1734352214 -2.3597249352 1.0000 4 22 -0.1734352214 -2.3597249352 1.0000 3 23 -0.1734352214 -2.3597249352 1.0000 2 24 -0.1666433325 -2.2673158531 1.0000 8 25 -0.1666433325 -2.2673158531 1.0000 7 26 -0.1666433325 -2.2673158531 1.0000 6 27 -0.1637780205 -2.2283309909 1.0000 5 28 -0.1606445516 -2.1856976408 1.0000 3 29 -0.1606445516 -2.1856976408 1.0000 4 30 -0.1606445516 -2.1856976408 1.0000 2 31 -0.1603536139 -2.1817392003 1.0000 1 32 -0.1552355865 -2.1121043425 1.0000 6 33 -0.1552355865 -2.1121043425 1.0000 8 34 -0.1552355865 -2.1121043425 1.0000 7 35 -0.1464770835 -1.9929379021 1.0000 1 36 -0.1052542079 -1.4320677012 0.0405 1 37 -0.1052542079 -1.4320677012 0.0405 1 38 -0.1048382067 -1.4264076734 0.0182 6 39 -0.1048382067 -1.4264076734 0.0182 7 40 -0.1048382067 -1.4264076734 0.0182 8 41 -0.1046879833 -1.4243637635 0.0136 8 42 -0.1046879833 -1.4243637635 0.0136 6 43 -0.1046879833 -1.4243637635 0.0136 7 44 -0.1001126760 -1.3621130470 0.0000 1 45 -0.1001126760 -1.3621130470 0.0000 1 46 -0.0999364858 -1.3597158381 0.0000 1 47 -0.0990924830 -1.3482325048 0.0000 4 48 -0.0990924830 -1.3482325048 0.0000 3 49 -0.0990924830 -1.3482325048 0.0000 2 50 -0.0934888849 -1.2719910696 0.0000 8 51 -0.0934888849 -1.2719910696 0.0000 7 52 -0.0934888849 -1.2719910696 0.0000 6 53 -0.0895277668 -1.2180968896 0.0000 1 54 -0.0878486182 -1.1952507299 0.0000 1 55 0.3955467976 5.3817306191 0.0000 8 56 0.3955467976 5.3817306191 0.0000 7 57 0.3955467976 5.3817306191 0.0000 6 58 0.3957824327 5.3849366223 0.0000 8 59 0.3957824327 5.3849366223 0.0000 7 60 0.3957824327 5.3849366223 0.0000 6 61 0.3958683554 5.3861056693 0.0000 4 62 0.3958683554 5.3861056693 0.0000 3 63 0.3958683554 5.3861056693 0.0000 2 64 0.3960638353 5.3887653307 0.0000 1 65 0.3970685461 5.4024352249 0.0000 1 66 0.4014702487 5.4623239097 0.0000 4 67 0.4014702487 5.4623239097 0.0000 3 68 0.4014702487 5.4623239097 0.0000 2 69 0.4047482299 5.5069234667 0.0000 8 70 0.4047482299 5.5069234667 0.0000 7 71 0.4047482299 5.5069234667 0.0000 6 72 0.4059343790 5.5230619744 0.0000 5 73 0.4084052216 5.5566797635 0.0000 8 74 0.4084052216 5.5566797635 0.0000 6 75 0.4084052216 5.5566797635 0.0000 7 76 0.4084818884 5.5577228766 0.0000 1 77 0.4107720864 5.5888828528 0.0000 4 78 0.4107720864 5.5888828528 0.0000 3 79 0.4107720864 5.5888828528 0.0000 2 80 0.4110847088 5.5931363308 0.0000 1 81 0.4132354277 5.6223985816 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1771816714 -2.4106983851 1.0000 1 2 -0.1497395753 -2.0373267136 1.0000 1 3 -0.1497395753 -2.0373267136 1.0000 1 4 -0.1420562538 -1.9327889786 1.0000 6 5 -0.1420562538 -1.9327889786 1.0000 8 6 -0.1420562538 -1.9327889786 1.0000 7 7 -0.1343708316 -1.8282226599 1.0000 1 8 -0.1282277647 -1.7446413208 1.0000 6 9 -0.1282277647 -1.7446413208 1.0000 7 10 -0.1282277647 -1.7446413208 1.0000 8 11 -0.1247893214 -1.6978585489 1.0000 1 12 -0.1247893214 -1.6978585489 1.0000 1 13 -0.1188791904 -1.6174464890 1.0000 4 14 -0.1188791904 -1.6174464890 1.0000 3 15 -0.1188791904 -1.6174464890 1.0000 2 16 -0.1121755034 -1.5262374639 1.0000 8 17 -0.1121755034 -1.5262374639 1.0000 6 18 -0.1121755034 -1.5262374639 1.0000 7 19 -0.1076382237 -1.4645041440 0.8235 1 20 -0.0853222299 -1.1608771957 0.0000 1 21 -0.0670344794 -0.9120577200 0.0000 6 22 -0.0670344794 -0.9120577200 0.0000 7 23 -0.0670344794 -0.9120577200 0.0000 8 24 -0.0476341589 -0.6481008396 0.0000 2 25 -0.0476341589 -0.6481008396 0.0000 4 26 -0.0476341589 -0.6481008396 0.0000 3 27 -0.0285758387 -0.3887971466 0.0000 5 28 -0.0252395445 -0.3434041943 0.0000 7 29 -0.0252395445 -0.3434041943 0.0000 6 30 -0.0252395445 -0.3434041943 0.0000 8 31 -0.0250357607 -0.3406315535 0.0000 1 32 -0.0250357607 -0.3406315535 0.0000 1 33 -0.0234271168 -0.3187446653 0.0000 1 34 -0.0207395679 -0.2821784127 0.0000 6 35 -0.0207395679 -0.2821784127 0.0000 7 36 -0.0207395679 -0.2821784127 0.0000 8 37 -0.0181295701 -0.2466673052 0.0000 1 38 -0.0181295701 -0.2466673052 0.0000 1 39 -0.0140631691 -0.1913406656 0.0000 1 40 -0.0137579284 -0.1871876219 0.0000 2 41 -0.0137579284 -0.1871876219 0.0000 4 42 -0.0137579284 -0.1871876219 0.0000 3 43 -0.0076133244 -0.1035853694 0.0000 6 44 -0.0076133244 -0.1035853694 0.0000 7 45 -0.0076133244 -0.1035853694 0.0000 8 46 -0.0031451968 -0.0427929182 0.0000 1 47 0.0021819340 0.0296869572 0.0000 4 48 0.0021819340 0.0296869572 0.0000 3 49 0.0021819340 0.0296869572 0.0000 2 50 0.0024777934 0.0337123620 0.0000 5 51 0.0048223850 0.0656124061 0.0000 6 52 0.0048223850 0.0656124061 0.0000 7 53 0.0048223850 0.0656124061 0.0000 8 54 0.0280184742 0.3812137568 0.0000 1 55 0.3900066592 5.3063526035 0.0000 1 56 0.3903780511 5.3114056883 0.0000 2 57 0.3903780511 5.3114056883 0.0000 4 58 0.3903780511 5.3114056883 0.0000 3 59 0.3909036884 5.3185574037 0.0000 7 60 0.3909036884 5.3185574037 0.0000 6 61 0.3909036884 5.3185574037 0.0000 8 62 0.3911286769 5.3216185525 0.0000 1 63 0.3911745275 5.3222423863 0.0000 6 64 0.3911745275 5.3222423863 0.0000 7 65 0.3911745275 5.3222423863 0.0000 8 66 0.4172121913 5.6765056329 0.0000 4 67 0.4172121913 5.6765056329 0.0000 2 68 0.4172121913 5.6765056329 0.0000 3 69 0.4181221560 5.6888864299 0.0000 7 70 0.4181221560 5.6888864299 0.0000 8 71 0.4181221560 5.6888864299 0.0000 6 72 0.4192764369 5.7045913452 0.0000 1 73 0.4196079274 5.7091015382 0.0000 7 74 0.4196079274 5.7091015382 0.0000 8 75 0.4196079274 5.7091015382 0.0000 6 76 0.4207162682 5.7241814014 0.0000 1 77 0.4240099928 5.7689951603 0.0000 1 78 0.4242186101 5.7718335648 0.0000 5 79 0.4249615879 5.7819423721 0.0000 7 80 0.4249615879 5.7819423721 0.0000 6 81 0.4249615879 5.7819423721 0.0000 8 Max and min values of charge density [e/bohr^3] 0.1367E+00 0.9825E-04 up Max and min values of charge density [e/bohr^3] 0.8265E-01 0.2298E-04 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -8.76941053 [Ry] Hartree Energy = 9.35435970 [Ry] Integral_{Vxc*rho} = -20.49303851 [Ry] Exc = Integral{eps_xc*rho} = -27.81369466 [Ry] Electron-Ion energy = -51.20629552 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.84946812 [eV] Total Energy = -51.28899919 [Ry] Energy/atom = -12.92273824 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.2322107589 0.0302003828 0- 1 dn SRE of pot. & charge weighted pot = 2.1532894509 0.1209694650 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 360 206 207 206 110 328 324 300 total = 2041 Diagonalization time [sec] : 6.61 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 4 14 14 13 total = 88 Number of matrix-vector multiplications: 381 204 193 206 122 327 318 303 total = 2054 Diagonalization time [sec] : 6.69 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1110 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2356330068 -3.2059755635 1.0000 1 2 -0.2099664072 -2.8567609425 1.0000 8 3 -0.2099664072 -2.8567609425 1.0000 7 4 -0.2099664072 -2.8567609425 1.0000 6 5 -0.2053998803 -2.7946296917 1.0000 1 6 -0.1970024695 -2.6803761995 1.0000 1 7 -0.1970024695 -2.6803761995 1.0000 1 8 -0.1922762696 -2.6160724696 1.0000 2 9 -0.1922762696 -2.6160724696 1.0000 4 10 -0.1922762696 -2.6160724696 1.0000 3 11 -0.1868648879 -2.5424462917 1.0000 8 12 -0.1868648879 -2.5424462917 1.0000 7 13 -0.1868648879 -2.5424462917 1.0000 6 14 -0.1810835597 -2.4637866972 1.0000 7 15 -0.1810835597 -2.4637866972 1.0000 8 16 -0.1810835597 -2.4637866972 1.0000 6 17 -0.1804818319 -2.4555997079 1.0000 1 18 -0.1797747422 -2.4459791881 1.0000 5 19 -0.1769121754 -2.4070316764 1.0000 1 20 -0.1769121754 -2.4070316764 1.0000 1 21 -0.1741356125 -2.3692543172 1.0000 2 22 -0.1741356125 -2.3692543172 1.0000 4 23 -0.1741356125 -2.3692543172 1.0000 3 24 -0.1683287035 -2.2902466743 1.0000 8 25 -0.1683287035 -2.2902466743 1.0000 7 26 -0.1683287035 -2.2902466743 1.0000 6 27 -0.1613747185 -2.1956321443 1.0000 1 28 -0.1609659773 -2.1900708941 1.0000 5 29 -0.1599291744 -2.1759643611 1.0000 2 30 -0.1599291744 -2.1759643611 1.0000 4 31 -0.1599291744 -2.1759643611 1.0000 3 32 -0.1551750740 -2.1112810220 1.0000 8 33 -0.1551750740 -2.1112810220 1.0000 7 34 -0.1551750740 -2.1112810220 1.0000 6 35 -0.1430443539 -1.9462328697 1.0000 1 36 -0.0848076921 -1.1538764969 0.0000 1 37 -0.0784007620 -1.0667050876 0.0000 1 38 -0.0784007620 -1.0667050876 0.0000 1 39 -0.0760319423 -1.0344754012 0.0000 7 40 -0.0760319423 -1.0344754012 0.0000 6 41 -0.0760319423 -1.0344754012 0.0000 8 42 -0.0744054807 -1.0123460894 0.0000 7 43 -0.0744054807 -1.0123460894 0.0000 6 44 -0.0744054807 -1.0123460894 0.0000 8 45 -0.0702602955 -0.9559475291 0.0000 1 46 -0.0702602955 -0.9559475290 0.0000 1 47 -0.0671120391 -0.9131129822 0.0000 4 48 -0.0671120391 -0.9131129822 0.0000 2 49 -0.0671120391 -0.9131129822 0.0000 3 50 -0.0643494251 -0.8755254081 0.0000 1 51 -0.0623067080 -0.8477326075 0.0000 1 52 -0.0612717236 -0.8336508171 0.0000 6 53 -0.0612717236 -0.8336508171 0.0000 7 54 -0.0612717236 -0.8336508171 0.0000 8 55 0.3941328772 5.3624931005 0.0000 7 56 0.3941328772 5.3624931005 0.0000 6 57 0.3941328777 5.3624931079 0.0000 8 58 0.3951671090 5.3765646517 0.0000 6 59 0.3951671090 5.3765646520 0.0000 7 60 0.3951671091 5.3765646528 0.0000 8 61 0.3953134736 5.3785560596 0.0000 1 62 0.3955386933 5.3816203532 0.0000 3 63 0.3955386933 5.3816203532 0.0000 4 64 0.3955386933 5.3816203532 0.0000 2 65 0.3971247243 5.4031995742 0.0000 1 66 0.4019512205 5.4688679163 0.0000 3 67 0.4019512205 5.4688679163 0.0000 4 68 0.4019512206 5.4688679166 0.0000 2 69 0.4054214939 5.5160837621 0.0000 7 70 0.4054214940 5.5160837634 0.0000 6 71 0.4054214946 5.5160837706 0.0000 8 72 0.4056935813 5.5197857283 0.0000 5 73 0.4093060254 5.5689359207 0.0000 1 74 0.4106447987 5.5871510022 0.0000 7 75 0.4106447987 5.5871510027 0.0000 6 76 0.4106447998 5.5871510169 0.0000 8 77 0.4119008776 5.6042409604 0.0000 4 78 0.4119008776 5.6042409604 0.0000 3 79 0.4119008776 5.6042409605 0.0000 2 80 0.4137578591 5.6295066800 0.0000 1 81 0.4140998160 5.6341592771 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1989313375 -2.7066199924 1.0000 1 2 -0.1762636414 -2.3982078516 1.0000 1 3 -0.1762636414 -2.3982078516 1.0000 1 4 -0.1725468319 -2.3476376857 1.0000 1 5 -0.1688298454 -2.2970651108 1.0000 6 6 -0.1688298454 -2.2970651108 1.0000 8 7 -0.1688298454 -2.2970651107 1.0000 7 8 -0.1581290625 -2.1514723985 1.0000 6 9 -0.1581290625 -2.1514723985 1.0000 7 10 -0.1581290625 -2.1514723985 1.0000 8 11 -0.1569852671 -2.1359101473 1.0000 1 12 -0.1569852671 -2.1359101473 1.0000 1 13 -0.1497031486 -2.0368310987 1.0000 4 14 -0.1497031486 -2.0368310987 1.0000 3 15 -0.1497031486 -2.0368310986 1.0000 2 16 -0.1485803509 -2.0215545385 1.0000 1 17 -0.1459830654 -1.9862163907 1.0000 6 18 -0.1459830654 -1.9862163906 1.0000 8 19 -0.1459830654 -1.9862163906 1.0000 7 20 -0.0665187369 -0.9050406299 0.0000 1 21 -0.0487085627 -0.6627189625 0.0000 8 22 -0.0487085627 -0.6627189625 0.0000 7 23 -0.0487085627 -0.6627189625 0.0000 6 24 -0.0277149784 -0.3770844527 0.0000 2 25 -0.0277149784 -0.3770844527 0.0000 4 26 -0.0277149784 -0.3770844527 0.0000 3 27 -0.0158922453 -0.2162267117 0.0000 1 28 -0.0156610166 -0.2130806597 0.0000 1 29 -0.0156610166 -0.2130806597 0.0000 1 30 -0.0132096706 -0.1797281363 0.0000 8 31 -0.0132096706 -0.1797281363 0.0000 7 32 -0.0132096706 -0.1797281363 0.0000 6 33 -0.0073906725 -0.1005560124 0.0000 7 34 -0.0073906725 -0.1005560124 0.0000 8 35 -0.0073906725 -0.1005560124 0.0000 6 36 -0.0069626016 -0.0947317650 0.0000 5 37 -0.0026750208 -0.0363957986 0.0000 1 38 -0.0026750208 -0.0363957986 0.0000 1 39 -0.0002930739 -0.0039875045 0.0000 1 40 0.0029842023 0.0406024601 0.0000 2 41 0.0029842023 0.0406024601 0.0000 4 42 0.0029842023 0.0406024601 0.0000 3 43 0.0093552172 0.1272852139 0.0000 8 44 0.0093552172 0.1272852139 0.0000 7 45 0.0093552172 0.1272852139 0.0000 6 46 0.0217686389 0.2961797474 0.0000 1 47 0.0290016325 0.3945904113 0.0000 2 48 0.0290016325 0.3945904113 0.0000 4 49 0.0290016325 0.3945904113 0.0000 3 50 0.0315665344 0.4294879541 0.0000 5 51 0.0320267576 0.4357496579 0.0000 8 52 0.0320267576 0.4357496579 0.0000 7 53 0.0320267576 0.4357496580 0.0000 6 54 0.0575367685 0.7828337653 0.0000 1 55 0.3849669264 5.2377830072 0.0000 1 56 0.3885440841 5.2864530991 0.0000 3 57 0.3885440841 5.2864530991 0.0000 4 58 0.3885440841 5.2864530991 0.0000 2 59 0.3887431460 5.2891614962 0.0000 7 60 0.3887431460 5.2891614962 0.0000 8 61 0.3887431460 5.2891614962 0.0000 6 62 0.3894304104 5.2985122775 0.0000 1 63 0.3896896918 5.3020400084 0.0000 8 64 0.3896896918 5.3020400084 0.0000 7 65 0.3896896918 5.3020400084 0.0000 6 66 0.4110938063 5.5932601099 0.0000 7 67 0.4110938063 5.5932601099 0.0000 8 68 0.4110938063 5.5932601100 0.0000 6 69 0.4119538466 5.6049616458 0.0000 1 70 0.4129708301 5.6187985201 0.0000 4 71 0.4129708301 5.6187985201 0.0000 2 72 0.4129708304 5.6187985238 0.0000 3 73 0.4168651368 5.6717836789 0.0000 1 74 0.4185753442 5.6950524175 0.0000 7 75 0.4185753442 5.6950524175 0.0000 6 76 0.4185753444 5.6950524205 0.0000 8 77 0.4262603867 5.7996135688 0.0000 1 78 0.4282103142 5.8261438932 0.0000 5 79 0.4292297884 5.8400146554 0.0000 6 80 0.4292297884 5.8400146555 0.0000 7 81 0.4292297887 5.8400146592 0.0000 8 Max and min values of charge density [e/bohr^3] 0.1357E+00 0.8476E-04 up Max and min values of charge density [e/bohr^3] 0.9227E-01 0.3123E-05 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -9.35227457 [Ry] Hartree Energy = 9.66399919 [Ry] Integral_{Vxc*rho} = -21.74912041 [Ry] Exc = Integral{eps_xc*rho} = -28.51410891 [Ry] Electron-Ion energy = -52.21360914 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.07235322 [eV] Total Energy = -51.57616159 [Ry] Energy/atom = -12.99509147 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.4389177538 0.0269435920 0- 2 dn SRE of pot. & charge weighted pot = 1.4016198760 0.0773213991 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 373 199 206 200 111 317 290 308 total = 2004 Diagonalization time [sec] : 6.57 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 4 14 14 13 total = 88 Number of matrix-vector multiplications: 375 192 208 209 122 308 339 300 total = 2053 Number of converged eigen-pairs per representation: 22 7 7 7 4 14 14 16 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 0 303 total = 303 Diagonalization time [sec] : 7.76 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0715 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2390820077 -3.2529019798 1.0000 1 2 -0.2143588146 -2.9165231593 1.0000 8 3 -0.2143588146 -2.9165231593 1.0000 6 4 -0.2143588146 -2.9165231593 1.0000 7 5 -0.2069498922 -2.8157188435 1.0000 1 6 -0.2004478248 -2.7272530145 1.0000 1 7 -0.2004478248 -2.7272530145 1.0000 1 8 -0.1964612158 -2.6730120104 1.0000 3 9 -0.1964612158 -2.6730120104 1.0000 2 10 -0.1964612158 -2.6730120104 1.0000 4 11 -0.1898513005 -2.5830788239 1.0000 8 12 -0.1898513005 -2.5830788239 1.0000 6 13 -0.1898513005 -2.5830788239 1.0000 7 14 -0.1857528727 -2.5273164352 1.0000 8 15 -0.1857528727 -2.5273164352 1.0000 6 16 -0.1857528727 -2.5273164352 1.0000 7 17 -0.1848599637 -2.5151676947 1.0000 1 18 -0.1833811400 -2.4950471143 1.0000 1 19 -0.1833811400 -2.4950471142 1.0000 1 20 -0.1833143447 -2.4941383118 1.0000 5 21 -0.1777329462 -2.4181989196 1.0000 3 22 -0.1777329462 -2.4181989196 1.0000 2 23 -0.1777329462 -2.4181989196 1.0000 4 24 -0.1741327036 -2.3692147392 1.0000 8 25 -0.1741327036 -2.3692147391 1.0000 6 26 -0.1741327036 -2.3692147391 1.0000 7 27 -0.1691899091 -2.3019640647 1.0000 1 28 -0.1656071718 -2.2532180580 1.0000 5 29 -0.1655089852 -2.2518821506 1.0000 3 30 -0.1655089852 -2.2518821506 1.0000 2 31 -0.1655089852 -2.2518821505 1.0000 4 32 -0.1620172384 -2.2043741423 1.0000 8 33 -0.1620172384 -2.2043741423 1.0000 6 34 -0.1620172384 -2.2043741423 1.0000 7 35 -0.1505200498 -2.0479456930 1.0000 1 36 -0.0441569625 -0.6007908004 0.0000 1 37 -0.0441569625 -0.6007908004 0.0000 1 38 -0.0395046893 -0.5374929022 0.0000 7 39 -0.0395046893 -0.5374929022 0.0000 8 40 -0.0395046893 -0.5374929022 0.0000 6 41 -0.0384524164 -0.5231758866 0.0000 1 42 -0.0368203655 -0.5009705288 0.0000 7 43 -0.0368203655 -0.5009705288 0.0000 8 44 -0.0368203655 -0.5009705288 0.0000 6 45 -0.0313059457 -0.4259424363 0.0000 1 46 -0.0310065077 -0.4218683429 0.0000 1 47 -0.0310065077 -0.4218683428 0.0000 1 48 -0.0276828942 -0.3766479220 0.0000 2 49 -0.0276828942 -0.3766479220 0.0000 4 50 -0.0276828942 -0.3766479219 0.0000 3 51 -0.0197450554 -0.2686472743 0.0000 7 52 -0.0197450554 -0.2686472743 0.0000 8 53 -0.0197450554 -0.2686472743 0.0000 6 54 -0.0193099248 -0.2627269749 0.0000 1 55 0.3920666251 5.3343800884 0.0000 6 56 0.3920666252 5.3343800885 0.0000 8 57 0.3920666252 5.3343800886 0.0000 7 58 0.3930241739 5.3474083057 0.0000 6 59 0.3930241739 5.3474083058 0.0000 7 60 0.3930241739 5.3474083059 0.0000 8 61 0.3937206896 5.3568849580 0.0000 1 62 0.3944522783 5.3668388083 0.0000 2 63 0.3944522783 5.3668388083 0.0000 3 64 0.3944522784 5.3668388100 0.0000 4 65 0.3976517177 5.4103697411 0.0000 1 66 0.3991395098 5.4306123423 0.0000 3 67 0.3991395098 5.4306123424 0.0000 4 68 0.3991395098 5.4306123425 0.0000 2 69 0.4035387770 5.4904678916 0.0000 8 70 0.4035387770 5.4904678919 0.0000 7 71 0.4035387770 5.4904678923 0.0000 6 72 0.4037047768 5.4927264515 0.0000 5 73 0.4086251250 5.5596717258 0.0000 1 74 0.4143108730 5.6370308760 0.0000 7 75 0.4143108731 5.6370308771 0.0000 8 76 0.4143108732 5.6370308782 0.0000 6 77 0.4144379122 5.6387593462 0.0000 3 78 0.4144379122 5.6387593462 0.0000 4 79 0.4144379122 5.6387593463 0.0000 2 80 0.4177064378 5.6832302510 0.0000 1 81 0.4183510560 5.6920007972 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2151047493 -2.9266721976 1.0000 1 2 -0.1980567042 -2.6947199058 1.0000 1 3 -0.1980567042 -2.6947199057 1.0000 1 4 -0.1910428003 -2.5992901329 1.0000 7 5 -0.1910428003 -2.5992901329 1.0000 6 6 -0.1910428003 -2.5992901329 1.0000 8 7 -0.1871324994 -2.5460873597 1.0000 1 8 -0.1830601602 -2.4906799277 1.0000 7 9 -0.1830601602 -2.4906799277 1.0000 6 10 -0.1830601602 -2.4906799277 1.0000 8 11 -0.1797492285 -2.4456320532 1.0000 1 12 -0.1797492285 -2.4456320532 1.0000 1 13 -0.1752866641 -2.3849152947 1.0000 4 14 -0.1752866641 -2.3849152947 1.0000 2 15 -0.1752866641 -2.3849152947 1.0000 3 16 -0.1696251121 -2.3078853500 1.0000 7 17 -0.1696251121 -2.3078853500 1.0000 8 18 -0.1696251121 -2.3078853500 1.0000 6 19 -0.1686956459 -2.2952392190 1.0000 1 20 -0.0510051711 -0.6939661572 0.0000 1 21 -0.0331012645 -0.4503691843 0.0000 8 22 -0.0331012645 -0.4503691842 0.0000 6 23 -0.0331012645 -0.4503691842 0.0000 7 24 -0.0097823404 -0.1330965676 0.0000 3 25 -0.0097823404 -0.1330965676 0.0000 2 26 -0.0097823404 -0.1330965676 0.0000 4 27 -0.0032720826 -0.0445193008 0.0000 1 28 -0.0032720826 -0.0445193008 0.0000 1 29 -0.0014568015 -0.0198209502 0.0000 1 30 0.0037309576 0.0507626629 0.0000 8 31 0.0037309576 0.0507626629 0.0000 6 32 0.0037309576 0.0507626629 0.0000 7 33 0.0077958040 0.1060681506 0.0000 8 34 0.0077958040 0.1060681507 0.0000 6 35 0.0077958040 0.1060681507 0.0000 7 36 0.0124436868 0.1693063139 0.0000 1 37 0.0124436868 0.1693063140 0.0000 1 38 0.0133703513 0.1819143261 0.0000 5 39 0.0153205718 0.2084486352 0.0000 1 40 0.0219389131 0.2984964633 0.0000 3 41 0.0219389131 0.2984964633 0.0000 2 42 0.0219389131 0.2984964633 0.0000 4 43 0.0269036454 0.3660456193 0.0000 8 44 0.0269036455 0.3660456193 0.0000 6 45 0.0269036455 0.3660456193 0.0000 7 46 0.0434690520 0.5914312274 0.0000 1 47 0.0541343943 0.7365417414 0.0000 3 48 0.0541343943 0.7365417414 0.0000 2 49 0.0541343943 0.7365417414 0.0000 4 50 0.0559777810 0.7616224922 0.0000 8 51 0.0559777810 0.7616224922 0.0000 6 52 0.0559777810 0.7616224922 0.0000 7 53 0.0587116123 0.7988184548 0.0000 5 54 0.0853832357 1.1617072290 0.0000 1 55 0.3802742211 5.1739349979 0.0000 1 56 0.3861073189 5.2532989598 0.0000 2 57 0.3861073189 5.2532989598 0.0000 3 58 0.3861073189 5.2532989599 0.0000 4 59 0.3866749127 5.2610215274 0.0000 7 60 0.3866749127 5.2610215274 0.0000 8 61 0.3866749127 5.2610215274 0.0000 6 62 0.3878420788 5.2769017553 0.0000 1 63 0.3893813225 5.2978443972 0.0000 7 64 0.3893813225 5.2978443972 0.0000 8 65 0.3893813225 5.2978443972 0.0000 6 66 0.4095839512 5.5727173238 0.0000 7 67 0.4095839512 5.5727173238 0.0000 6 68 0.4095839512 5.5727173238 0.0000 8 69 0.4108151665 5.5894689917 0.0000 1 70 0.4111933568 5.5946145742 0.0000 3 71 0.4111933568 5.5946145742 0.0000 2 72 0.4111933570 5.5946145760 0.0000 4 73 0.4144776742 5.6393003390 0.0000 1 74 0.4170420609 5.6741908723 0.0000 7 75 0.4170420609 5.6741908727 0.0000 6 76 0.4170420611 5.6741908748 0.0000 8 77 0.4271110283 5.8111872283 0.0000 1 78 0.4299680331 5.8500590652 0.0000 8 79 0.4299680331 5.8500590652 0.0000 7 80 0.4299680342 5.8500590800 0.0000 6 81 0.4313153175 5.8683899467 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1355E+00 0.7074E-04 up Max and min values of charge density [e/bohr^3] 0.9695E-01 0.1005E-05 dn Hartree potential time [sec]: 0.12 Eigenvalue Energy = -9.94821847 [Ry] Hartree Energy = 9.88961769 [Ry] Integral_{Vxc*rho} = -22.45661814 [Ry] Exc = Integral{eps_xc*rho} = -28.89622196 [Ry] Electron-Ion energy = -52.88877440 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02200841 [eV] Total Energy = -51.66351066 [Ry] Energy/atom = -13.01709988 [eV] 0- 3 up SRE of pot. & charge weighted pot = 1.1495449464 0.0180735462 0- 3 dn SRE of pot. & charge weighted pot = 1.0525678897 0.0534463584 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 368 207 207 208 105 312 303 303 total = 2013 Number of converged eigen-pairs per representation: 21 8 8 8 4 16 13 13 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 328 0 0 total = 328 Diagonalization time [sec] : 7.73 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 370 196 198 202 134 316 315 314 total = 2045 Diagonalization time [sec] : 6.69 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0919 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2535125758 -3.4492414041 1.0000 1 2 -0.2294140004 -3.1213610070 1.0000 6 3 -0.2294140004 -3.1213610070 1.0000 7 4 -0.2294140004 -3.1213610070 1.0000 8 5 -0.2170373164 -2.9529663189 1.0000 1 6 -0.2128236978 -2.8956366670 1.0000 1 7 -0.2128236978 -2.8956366670 1.0000 1 8 -0.2112548508 -2.8742912487 1.0000 4 9 -0.2112548508 -2.8742912487 1.0000 3 10 -0.2112548508 -2.8742912487 1.0000 2 11 -0.2017239167 -2.7446152665 1.0000 6 12 -0.2017239167 -2.7446152665 1.0000 7 13 -0.2017239167 -2.7446152665 1.0000 8 14 -0.1996368657 -2.7162192675 1.0000 1 15 -0.1993789758 -2.7127104687 1.0000 6 16 -0.1993789758 -2.7127104687 1.0000 7 17 -0.1993789758 -2.7127104687 1.0000 8 18 -0.1993483964 -2.7122944118 1.0000 1 19 -0.1993483964 -2.7122944118 1.0000 1 20 -0.1976027234 -2.6885431342 1.0000 5 21 -0.1901616086 -2.5873008140 1.0000 4 22 -0.1901616086 -2.5873008140 1.0000 3 23 -0.1901616086 -2.5873008140 1.0000 2 24 -0.1891870930 -2.5740417504 1.0000 6 25 -0.1891870930 -2.5740417504 1.0000 7 26 -0.1891870930 -2.5740417504 1.0000 8 27 -0.1883592523 -2.5627783148 1.0000 1 28 -0.1814536710 -2.4688223573 1.0000 4 29 -0.1814536710 -2.4688223573 1.0000 3 30 -0.1814536710 -2.4688223573 1.0000 2 31 -0.1803303112 -2.4535381484 1.0000 5 32 -0.1793951175 -2.4408140898 1.0000 6 33 -0.1793951175 -2.4408140898 1.0000 7 34 -0.1793951175 -2.4408140898 1.0000 8 35 -0.1698816343 -2.3113755397 1.0000 1 36 0.0528408634 0.7189422186 0.0000 1 37 0.0528408634 0.7189422186 0.0000 1 38 0.0617376722 0.8399904204 0.0000 7 39 0.0617376722 0.8399904204 0.0000 8 40 0.0617376722 0.8399904204 0.0000 6 41 0.0629319997 0.8562402010 0.0000 1 42 0.0695827610 0.9467291301 0.0000 7 43 0.0695827610 0.9467291301 0.0000 8 44 0.0695827610 0.9467291302 0.0000 6 45 0.0717229104 0.9758475740 0.0000 1 46 0.0742261267 1.0099058352 0.0000 1 47 0.0742261267 1.0099058352 0.0000 1 48 0.0845432109 1.1502780188 0.0000 2 49 0.0845432109 1.1502780189 0.0000 4 50 0.0845432109 1.1502780189 0.0000 3 51 0.0932741984 1.2690700891 0.0000 7 52 0.0932741984 1.2690700891 0.0000 8 53 0.0932741984 1.2690700892 0.0000 6 54 0.0999872444 1.3604064497 0.0000 1 55 0.3784915721 5.1496806318 0.0000 7 56 0.3784915721 5.1496806318 0.0000 8 57 0.3784915721 5.1496806318 0.0000 6 58 0.3846648526 5.2336730512 0.0000 7 59 0.3846648526 5.2336730512 0.0000 8 60 0.3846648526 5.2336730512 0.0000 6 61 0.3856155506 5.2466080584 0.0000 1 62 0.3895249936 5.2997991583 0.0000 4 63 0.3895249936 5.2997991584 0.0000 2 64 0.3895249938 5.2997991613 0.0000 3 65 0.3902530836 5.3097054050 0.0000 3 66 0.3902530837 5.3097054059 0.0000 2 67 0.3902530838 5.3097054070 0.0000 4 68 0.3970207541 5.4017849756 0.0000 5 69 0.3990609296 5.4295431956 0.0000 7 70 0.3990609296 5.4295431956 0.0000 8 71 0.3990609296 5.4295431956 0.0000 6 72 0.3993665206 5.4337010066 0.0000 1 73 0.4003871810 5.4475879069 0.0000 1 74 0.4214473811 5.7341287774 0.0000 3 75 0.4214473811 5.7341287778 0.0000 2 76 0.4214473811 5.7341287783 0.0000 4 77 0.4282113768 5.8261583501 0.0000 6 78 0.4282113769 5.8261583515 0.0000 8 79 0.4282113773 5.8261583577 0.0000 7 80 0.4320140404 5.8778966312 0.0000 6 81 0.4320140418 5.8778966497 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2668412863 -3.6305891729 1.0000 1 2 -0.2570494575 -3.4973635089 1.0000 1 3 -0.2570494575 -3.4973635089 1.0000 1 4 -0.2512651488 -3.4186633609 1.0000 8 5 -0.2512651488 -3.4186633609 1.0000 7 6 -0.2512651488 -3.4186633609 1.0000 6 7 -0.2463808193 -3.3522081509 1.0000 8 8 -0.2463808193 -3.3522081509 1.0000 7 9 -0.2463808193 -3.3522081509 1.0000 6 10 -0.2417817669 -3.2896343643 1.0000 1 11 -0.2410165229 -3.2792226077 1.0000 1 12 -0.2410165229 -3.2792226077 1.0000 1 13 -0.2399745984 -3.2650463911 1.0000 2 14 -0.2399745984 -3.2650463911 1.0000 3 15 -0.2399745984 -3.2650463911 1.0000 4 16 -0.2328379471 -3.1679465405 1.0000 7 17 -0.2328379471 -3.1679465405 1.0000 8 18 -0.2328379471 -3.1679465405 1.0000 6 19 -0.2227966902 -3.0313272082 1.0000 1 20 -0.0070292228 -0.0956382000 0.0000 1 21 0.0111435069 0.1516163268 0.0000 6 22 0.0111435069 0.1516163268 0.0000 8 23 0.0111435069 0.1516163268 0.0000 7 24 0.0372372173 0.5066421310 0.0000 1 25 0.0372372173 0.5066421310 0.0000 1 26 0.0390411219 0.5311856957 0.0000 1 27 0.0391660478 0.5328854135 0.0000 3 28 0.0391660478 0.5328854135 0.0000 4 29 0.0391660478 0.5328854135 0.0000 2 30 0.0521036427 0.7089117413 0.0000 8 31 0.0521036427 0.7089117413 0.0000 6 32 0.0521036427 0.7089117413 0.0000 7 33 0.0547671016 0.7451502308 0.0000 6 34 0.0547671016 0.7451502308 0.0000 7 35 0.0547671016 0.7451502308 0.0000 8 36 0.0604878531 0.8229856311 0.0000 1 37 0.0604878531 0.8229856311 0.0000 1 38 0.0646349894 0.8794107392 0.0000 1 39 0.0679093791 0.9239614308 0.0000 5 40 0.0758155229 1.0315308419 0.0000 3 41 0.0758155229 1.0315308419 0.0000 4 42 0.0758155229 1.0315308419 0.0000 2 43 0.0806764943 1.0976682468 0.0000 6 44 0.0806764943 1.0976682468 0.0000 8 45 0.0806764943 1.0976682468 0.0000 7 46 0.1054290652 1.4344467752 0.0000 1 47 0.1241724114 1.6894649945 0.0000 8 48 0.1241724114 1.6894649945 0.0000 6 49 0.1241724114 1.6894649945 0.0000 7 50 0.1249554425 1.7001187596 0.0000 4 51 0.1249554425 1.7001187596 0.0000 3 52 0.1249554425 1.7001187596 0.0000 2 53 0.1328373794 1.8073588166 0.0000 5 54 0.1632787089 2.2215374577 0.0000 1 55 0.3680055641 5.0070101045 0.0000 1 56 0.3781966391 5.1456678322 0.0000 2 57 0.3781966391 5.1456678322 0.0000 4 58 0.3781966391 5.1456678322 0.0000 3 59 0.3786527013 5.1518729239 0.0000 6 60 0.3786527013 5.1518729239 0.0000 7 61 0.3786527013 5.1518729239 0.0000 8 62 0.3811483085 5.1858276559 0.0000 1 63 0.3841477221 5.2266370776 0.0000 7 64 0.3841477221 5.2266370776 0.0000 8 65 0.3841477221 5.2266370776 0.0000 6 66 0.4055138718 5.5173406364 0.0000 7 67 0.4055138718 5.5173406364 0.0000 8 68 0.4055138718 5.5173406364 0.0000 6 69 0.4058820726 5.5223503034 0.0000 2 70 0.4058820726 5.5223503035 0.0000 4 71 0.4058820727 5.5223503044 0.0000 3 72 0.4063597118 5.5288489670 0.0000 1 73 0.4110716094 5.5929581034 0.0000 1 74 0.4134299416 5.6250450990 0.0000 6 75 0.4134299416 5.6250450990 0.0000 8 76 0.4134299416 5.6250450992 0.0000 7 77 0.4281331086 5.8250934486 0.0000 7 78 0.4281331086 5.8250934486 0.0000 6 79 0.4281331086 5.8250934486 0.0000 8 80 0.4310177575 5.8643414053 0.0000 1 81 0.4329080160 5.8900598834 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1350E+00 0.5260E-04 up Max and min values of charge density [e/bohr^3] 0.1049E+00 0.9581E-07 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -11.61553981 [Ry] Hartree Energy = 10.30128270 [Ry] Integral_{Vxc*rho} = -23.54286634 [Ry] Exc = Integral{eps_xc*rho} = -29.46167401 [Ry] Electron-Ion energy = -54.10299154 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.01078580 [eV] Total Energy = -51.70631839 [Ry] Energy/atom = -13.02788568 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.2143145294 0.0037468690 0- 4 dn SRE of pot. & charge weighted pot = 0.2759586644 0.0195017533 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 383 217 222 213 105 341 331 306 total = 2118 Diagonalization time [sec] : 6.90 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 384 198 173 193 147 317 294 308 total = 2014 Diagonalization time [sec] : 6.57 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0799 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2513630409 -3.4199952621 1.0000 1 2 -0.2278014533 -3.0994210132 1.0000 8 3 -0.2278014533 -3.0994210132 1.0000 7 4 -0.2278014533 -3.0994210132 1.0000 6 5 -0.2166934550 -2.9482878101 1.0000 1 6 -0.2108131365 -2.8682813724 1.0000 1 7 -0.2108131365 -2.8682813724 1.0000 1 8 -0.2102711119 -2.8609066942 1.0000 3 9 -0.2102711119 -2.8609066942 1.0000 2 10 -0.2102711119 -2.8609066942 1.0000 4 11 -0.2015836294 -2.7427065442 1.0000 7 12 -0.2015836294 -2.7427065442 1.0000 8 13 -0.2015836294 -2.7427065442 1.0000 6 14 -0.1978938743 -2.6925044749 1.0000 1 15 -0.1978638595 -2.6920960991 1.0000 6 16 -0.1978638595 -2.6920960991 1.0000 8 17 -0.1978638595 -2.6920960991 1.0000 7 18 -0.1971616967 -2.6825426134 1.0000 5 19 -0.1964854853 -2.6733422160 1.0000 1 20 -0.1964854853 -2.6733422160 1.0000 1 21 -0.1902571727 -2.5886010406 1.0000 3 22 -0.1902571727 -2.5886010406 1.0000 4 23 -0.1902571727 -2.5886010406 1.0000 2 24 -0.1873808679 -2.5494666130 1.0000 8 25 -0.1873808679 -2.5494666130 1.0000 6 26 -0.1873808679 -2.5494666130 1.0000 7 27 -0.1848236660 -2.5146738343 1.0000 1 28 -0.1800246596 -2.4493795135 1.0000 5 29 -0.1800107895 -2.4491907999 1.0000 3 30 -0.1800107895 -2.4491907999 1.0000 4 31 -0.1800107895 -2.4491907999 1.0000 2 32 -0.1770971679 -2.4095486475 1.0000 7 33 -0.1770971679 -2.4095486475 1.0000 8 34 -0.1770971679 -2.4095486475 1.0000 6 35 -0.1671035606 -2.2735776255 1.0000 1 36 0.0453432790 0.6169315860 0.0000 1 37 0.0453432790 0.6169315861 0.0000 1 38 0.0530834754 0.7222431499 0.0000 1 39 0.0536021546 0.7293001951 0.0000 7 40 0.0536021546 0.7293001951 0.0000 8 41 0.0536021546 0.7293001951 0.0000 6 42 0.0608791581 0.8283096489 0.0000 1 43 0.0619397863 0.8427403445 0.0000 7 44 0.0619397863 0.8427403445 0.0000 6 45 0.0619397863 0.8427403445 0.0000 8 46 0.0645380279 0.8780914996 0.0000 1 47 0.0645380279 0.8780914997 0.0000 1 48 0.0763321405 1.0385598367 0.0000 4 49 0.0763321405 1.0385598367 0.0000 2 50 0.0763321405 1.0385598368 0.0000 3 51 0.0829973912 1.1292459056 0.0000 7 52 0.0829973912 1.1292459056 0.0000 8 53 0.0829973912 1.1292459056 0.0000 6 54 0.0860984929 1.1714388747 0.0000 1 55 0.3809196722 5.1827168761 0.0000 7 56 0.3809196722 5.1827168761 0.0000 8 57 0.3809196722 5.1827168761 0.0000 6 58 0.3861275228 5.2535738501 0.0000 7 59 0.3861275228 5.2535738501 0.0000 8 60 0.3861275228 5.2535738501 0.0000 6 61 0.3869496743 5.2647598788 0.0000 1 62 0.3911230528 5.3215420318 0.0000 3 63 0.3911230530 5.3215420339 0.0000 2 64 0.3911230533 5.3215420388 0.0000 4 65 0.3911697449 5.3221773150 0.0000 2 66 0.3911697449 5.3221773152 0.0000 3 67 0.3911697450 5.3221773161 0.0000 4 68 0.3977678123 5.4119493009 0.0000 5 69 0.3994442189 5.4347581540 0.0000 7 70 0.3994442189 5.4347581540 0.0000 8 71 0.3994442189 5.4347581540 0.0000 6 72 0.3997074460 5.4383395684 0.0000 1 73 0.4025615193 5.4771715190 0.0000 1 74 0.4211778387 5.7304614384 0.0000 2 75 0.4211778387 5.7304614384 0.0000 3 76 0.4211778387 5.7304614384 0.0000 4 77 0.4267124414 5.8057641351 0.0000 6 78 0.4267124417 5.8057641392 0.0000 7 79 0.4267124419 5.8057641417 0.0000 8 80 0.4303903690 5.8558052831 0.0000 6 81 0.4303903690 5.8558052831 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2519096618 -3.4274324766 1.0000 1 2 -0.2401388166 -3.2672807107 1.0000 1 3 -0.2401388166 -3.2672807107 1.0000 1 4 -0.2341311434 -3.1855415112 1.0000 7 5 -0.2341311434 -3.1855415112 1.0000 6 6 -0.2341311434 -3.1855415112 1.0000 8 7 -0.2281624212 -3.1043322708 1.0000 7 8 -0.2281624212 -3.1043322708 1.0000 6 9 -0.2281624212 -3.1043322708 1.0000 8 10 -0.2279432111 -3.1013497416 1.0000 1 11 -0.2249386058 -3.0604696834 1.0000 1 12 -0.2249386058 -3.0604696834 1.0000 1 13 -0.2214199773 -3.0125959270 1.0000 4 14 -0.2214199773 -3.0125959270 1.0000 2 15 -0.2214199773 -3.0125959270 1.0000 3 16 -0.2162534055 -2.9423005840 1.0000 7 17 -0.2162534055 -2.9423005840 1.0000 6 18 -0.2162534055 -2.9423005840 1.0000 8 19 -0.2125175303 -2.8914710132 1.0000 1 20 -0.0134047680 -0.1823825922 0.0000 1 21 0.0056134074 0.0763748984 0.0000 8 22 0.0056134074 0.0763748984 0.0000 6 23 0.0056134074 0.0763748984 0.0000 7 24 0.0330528709 0.4497107510 0.0000 3 25 0.0330528709 0.4497107510 0.0000 4 26 0.0330528709 0.4497107510 0.0000 2 27 0.0339042341 0.4612942285 0.0000 1 28 0.0339042341 0.4612942285 0.0000 1 29 0.0346665474 0.4716661110 0.0000 1 30 0.0464239875 0.6316354898 0.0000 8 31 0.0464239875 0.6316354898 0.0000 7 32 0.0464239875 0.6316354898 0.0000 6 33 0.0505539913 0.6878274950 0.0000 6 34 0.0505539913 0.6878274950 0.0000 8 35 0.0505539913 0.6878274950 0.0000 7 36 0.0560541209 0.7626611580 0.0000 1 37 0.0560541209 0.7626611580 0.0000 1 38 0.0593355895 0.8073081641 0.0000 1 39 0.0609085165 0.8287090942 0.0000 5 40 0.0699068019 0.9511379652 0.0000 3 41 0.0699068019 0.9511379652 0.0000 4 42 0.0699068019 0.9511379652 0.0000 2 43 0.0752818465 1.0242697472 0.0000 8 44 0.0752818465 1.0242697472 0.0000 6 45 0.0752818465 1.0242697472 0.0000 7 46 0.0961048934 1.3075839590 0.0000 1 47 0.1132545133 1.5409182573 0.0000 3 48 0.1132545133 1.5409182573 0.0000 4 49 0.1132545133 1.5409182573 0.0000 2 50 0.1134143361 1.5430927743 0.0000 8 51 0.1134143361 1.5430927743 0.0000 6 52 0.1134143361 1.5430927743 0.0000 7 53 0.1200190998 1.6329558680 0.0000 5 54 0.1487552161 2.0239337195 0.0000 1 55 0.3714025516 5.0532288367 0.0000 1 56 0.3801053473 5.1716373346 0.0000 2 57 0.3801053473 5.1716373346 0.0000 4 58 0.3801053473 5.1716373346 0.0000 3 59 0.3804847973 5.1768000551 0.0000 7 60 0.3804847973 5.1768000551 0.0000 6 61 0.3804847973 5.1768000551 0.0000 8 62 0.3825838019 5.2053586913 0.0000 1 63 0.3852079696 5.2410625922 0.0000 7 64 0.3852079696 5.2410625922 0.0000 8 65 0.3852079696 5.2410625922 0.0000 6 66 0.4065942803 5.5320404586 0.0000 6 67 0.4065942803 5.5320404586 0.0000 8 68 0.4065942811 5.5320404694 0.0000 7 69 0.4078762599 5.5494828174 0.0000 1 70 0.4079776525 5.5508623443 0.0000 4 71 0.4079776525 5.5508623450 0.0000 2 72 0.4079776526 5.5508623452 0.0000 3 73 0.4135378517 5.6265133033 0.0000 1 74 0.4161777499 5.6624312297 0.0000 6 75 0.4161777499 5.6624312297 0.0000 8 76 0.4161777500 5.6624312310 0.0000 7 77 0.4297281770 5.8467956303 0.0000 6 78 0.4297281770 5.8467956306 0.0000 8 79 0.4297281772 5.8467956331 0.0000 7 80 0.4315970216 5.8722227565 0.0000 1 81 0.4361937882 5.9347654434 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1352E+00 0.5367E-04 up Max and min values of charge density [e/bohr^3] 0.1028E+00 0.1637E-06 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -11.24888544 [Ry] Hartree Energy = 10.20801341 [Ry] Integral_{Vxc*rho} = -23.34208886 [Ry] Exc = Integral{eps_xc*rho} = -29.35333739 [Ry] Electron-Ion energy = -53.82029494 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00032505 [eV] Total Energy = -51.70760848 [Ry] Energy/atom = -13.02821073 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.2377822374 0.0028612179 0- 5 dn SRE of pot. & charge weighted pot = 0.1595015044 0.0035168356 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 384 215 206 216 111 329 321 322 total = 2104 Diagonalization time [sec] : 6.84 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 384 203 202 197 147 346 305 306 total = 2090 Diagonalization time [sec] : 6.84 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0827 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2540015886 -3.4558948140 1.0000 1 2 -0.2307618499 -3.1396995772 1.0000 7 3 -0.2307618499 -3.1396995772 1.0000 6 4 -0.2307618499 -3.1396995772 1.0000 8 5 -0.2194477941 -2.9857627973 1.0000 1 6 -0.2135567465 -2.9056103813 1.0000 2 7 -0.2135567465 -2.9056103813 1.0000 4 8 -0.2135567465 -2.9056103813 1.0000 3 9 -0.2129173793 -2.8969112793 1.0000 1 10 -0.2129173793 -2.8969112793 1.0000 1 11 -0.2047050082 -2.7851754010 1.0000 7 12 -0.2047050082 -2.7851754010 1.0000 6 13 -0.2047050082 -2.7851754010 1.0000 8 14 -0.2007167908 -2.7309125117 1.0000 5 15 -0.2006439430 -2.7299213596 1.0000 1 16 -0.2003963207 -2.7265522601 1.0000 7 17 -0.2003963207 -2.7265522601 1.0000 8 18 -0.2003963207 -2.7265522601 1.0000 6 19 -0.1985600263 -2.7015680058 1.0000 1 20 -0.1985600263 -2.7015680057 1.0000 1 21 -0.1935736291 -2.6337240832 1.0000 2 22 -0.1935736291 -2.6337240832 1.0000 4 23 -0.1935736291 -2.6337240832 1.0000 3 24 -0.1899478504 -2.5843924623 1.0000 7 25 -0.1899478504 -2.5843924623 1.0000 6 26 -0.1899478504 -2.5843924623 1.0000 8 27 -0.1871356497 -2.5461302223 1.0000 1 28 -0.1836101775 -2.4981633528 1.0000 5 29 -0.1831099262 -2.4913570333 1.0000 2 30 -0.1831099262 -2.4913570333 1.0000 4 31 -0.1831099262 -2.4913570333 1.0000 3 32 -0.1799020011 -2.4477106459 1.0000 7 33 -0.1799020011 -2.4477106459 1.0000 6 34 -0.1799020011 -2.4477106459 1.0000 8 35 -0.1700866612 -2.3141650945 1.0000 1 36 0.0639695119 0.8703563846 0.0000 1 37 0.0639695119 0.8703563846 0.0000 1 38 0.0697546348 0.9490676099 0.0000 1 39 0.0729135378 0.9920470123 0.0000 7 40 0.0729135378 0.9920470123 0.0000 6 41 0.0729135378 0.9920470123 0.0000 8 42 0.0803947364 1.0938347043 0.0000 1 43 0.0832524185 1.1327157556 0.0000 6 44 0.0832524185 1.1327157556 0.0000 7 45 0.0832524185 1.1327157556 0.0000 8 46 0.0842226290 1.1459162461 0.0000 1 47 0.0842226290 1.1459162461 0.0000 1 48 0.0990260379 1.3473284659 0.0000 4 49 0.0990260379 1.3473284659 0.0000 2 50 0.0990260379 1.3473284659 0.0000 3 51 0.1045868833 1.4229882166 0.0000 7 52 0.1045868833 1.4229882166 0.0000 6 53 0.1045868833 1.4229882166 0.0000 8 54 0.1069706270 1.4554209567 0.0000 1 55 0.3786353813 5.1516372703 0.0000 6 56 0.3786353813 5.1516372703 0.0000 7 57 0.3786353813 5.1516372703 0.0000 8 58 0.3847332435 5.2346035650 0.0000 6 59 0.3847332435 5.2346035650 0.0000 8 60 0.3847332435 5.2346035650 0.0000 7 61 0.3853060285 5.2423967621 0.0000 1 62 0.3895429624 5.3000436375 0.0000 2 63 0.3895429624 5.3000436376 0.0000 4 64 0.3895429624 5.3000436376 0.0000 3 65 0.3903788442 5.3114164778 0.0000 2 66 0.3903788442 5.3114164782 0.0000 3 67 0.3903788442 5.3114164782 0.0000 4 68 0.3963554596 5.3927331123 0.0000 5 69 0.3984106102 5.4206950804 0.0000 7 70 0.3984106102 5.4206950804 0.0000 6 71 0.3984106102 5.4206950804 0.0000 8 72 0.4001525622 5.4443957301 0.0000 1 73 0.4014489936 5.4620347165 0.0000 1 74 0.4228101425 5.7526702371 0.0000 2 75 0.4228101425 5.7526702371 0.0000 3 76 0.4228101425 5.7526702374 0.0000 4 77 0.4298529438 5.8484931832 0.0000 6 78 0.4298529438 5.8484931832 0.0000 8 79 0.4298529439 5.8484931835 0.0000 7 80 0.4333974499 5.8967190237 0.0000 6 81 0.4333974500 5.8967190252 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2552999372 -3.4735598861 1.0000 1 2 -0.2434938274 -3.3129283170 1.0000 1 3 -0.2434938274 -3.3129283170 1.0000 1 4 -0.2376016610 -3.2327606796 1.0000 6 5 -0.2376016610 -3.2327606796 1.0000 7 6 -0.2376016610 -3.2327606796 1.0000 8 7 -0.2329251122 -3.1691324916 1.0000 1 8 -0.2314389236 -3.1489117070 1.0000 6 9 -0.2314389236 -3.1489117070 1.0000 7 10 -0.2314389236 -3.1489117070 1.0000 8 11 -0.2291631795 -3.1179483870 1.0000 1 12 -0.2291631795 -3.1179483870 1.0000 1 13 -0.2247635672 -3.0580881422 1.0000 4 14 -0.2247635672 -3.0580881422 1.0000 3 15 -0.2247635672 -3.0580881422 1.0000 2 16 -0.2205509955 -3.0007727339 1.0000 6 17 -0.2205509955 -3.0007727339 1.0000 7 18 -0.2205509955 -3.0007727339 1.0000 8 19 -0.2182750717 -2.9698069705 1.0000 1 20 -0.0068014854 -0.0925396497 0.0000 1 21 0.0130487711 0.1775389692 0.0000 7 22 0.0130487711 0.1775389692 0.0000 6 23 0.0130487711 0.1775389692 0.0000 8 24 0.0414043309 0.5633390450 0.0000 4 25 0.0414043309 0.5633390450 0.0000 2 26 0.0414043309 0.5633390450 0.0000 3 27 0.0424635331 0.5777503381 0.0000 1 28 0.0424635331 0.5777503381 0.0000 1 29 0.0425647059 0.5791268752 0.0000 1 30 0.0553264691 0.7527608726 0.0000 6 31 0.0553264691 0.7527608726 0.0000 7 32 0.0553264691 0.7527608726 0.0000 8 33 0.0602000826 0.8190702836 0.0000 7 34 0.0602000826 0.8190702836 0.0000 8 35 0.0602000826 0.8190702836 0.0000 6 36 0.0655848316 0.8923341016 0.0000 1 37 0.0655848316 0.8923341016 0.0000 1 38 0.0687445342 0.9353243831 0.0000 1 39 0.0702827930 0.9562536250 0.0000 5 40 0.0802276800 1.0915617680 0.0000 4 41 0.0802276800 1.0915617680 0.0000 2 42 0.0802276800 1.0915617680 0.0000 3 43 0.0858788604 1.1684505988 0.0000 7 44 0.0858788604 1.1684505988 0.0000 6 45 0.0858788604 1.1684505988 0.0000 8 46 0.1052231099 1.4316445890 0.0000 1 47 0.1232160135 1.6764524365 0.0000 2 48 0.1232160135 1.6764524365 0.0000 4 49 0.1232160135 1.6764524365 0.0000 3 50 0.1232698345 1.6771847138 0.0000 7 51 0.1232698345 1.6771847138 0.0000 6 52 0.1232698345 1.6771847138 0.0000 8 53 0.1299264756 1.7677536415 0.0000 5 54 0.1580279225 2.1500963078 0.0000 1 55 0.3704877498 5.0407822263 0.0000 1 56 0.3791841105 5.1591031710 0.0000 4 57 0.3791841105 5.1591031710 0.0000 2 58 0.3791841105 5.1591031710 0.0000 3 59 0.3795151802 5.1636076386 0.0000 8 60 0.3795151802 5.1636076386 0.0000 6 61 0.3795151802 5.1636076386 0.0000 7 62 0.3816146625 5.1921727745 0.0000 1 63 0.3842862341 5.2285216438 0.0000 6 64 0.3842862341 5.2285216438 0.0000 7 65 0.3842862341 5.2285216438 0.0000 8 66 0.4067265324 5.5338398548 0.0000 6 67 0.4067265324 5.5338398548 0.0000 7 68 0.4067265324 5.5338398552 0.0000 8 69 0.4081152811 5.5527348919 0.0000 1 70 0.4083117943 5.5554086109 0.0000 2 71 0.4083117943 5.5554086109 0.0000 3 72 0.4083117943 5.5554086109 0.0000 4 73 0.4148500897 5.6443673509 0.0000 1 74 0.4172110462 5.6764900517 0.0000 6 75 0.4172110462 5.6764900517 0.0000 8 76 0.4172110462 5.6764900519 0.0000 7 77 0.4298966460 5.8490877856 0.0000 6 78 0.4298966460 5.8490877856 0.0000 8 79 0.4298966461 5.8490877872 0.0000 7 80 0.4333495847 5.8960677797 0.0000 1 81 0.4351445273 5.9204894098 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1353E+00 0.5104E-04 up Max and min values of charge density [e/bohr^3] 0.1030E+00 0.1397E-06 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -11.42133699 [Ry] Hartree Energy = 10.22860358 [Ry] Integral_{Vxc*rho} = -23.41048752 [Ry] Exc = Integral{eps_xc*rho} = -29.38467678 [Ry] Electron-Ion energy = -53.87289250 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00008938 [eV] Total Energy = -51.70796320 [Ry] Energy/atom = -13.02830011 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0196352905 0.0005448439 0- 6 dn SRE of pot. & charge weighted pot = 0.0197593739 0.0006896515 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 383 223 215 221 119 321 321 313 total = 2116 Diagonalization time [sec] : 6.86 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 383 198 199 208 142 305 314 305 total = 2054 Diagonalization time [sec] : 6.69 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0821 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2535202346 -3.4493456075 1.0000 1 2 -0.2302214956 -3.1323476253 1.0000 7 3 -0.2302214956 -3.1323476253 1.0000 6 4 -0.2302214956 -3.1323476253 1.0000 8 5 -0.2188361393 -2.9774407441 1.0000 1 6 -0.2129338695 -2.8971356419 1.0000 4 7 -0.2129338695 -2.8971356419 1.0000 3 8 -0.2129338695 -2.8971356419 1.0000 2 9 -0.2125328957 -2.8916800721 1.0000 1 10 -0.2125328957 -2.8916800721 1.0000 1 11 -0.2040316295 -2.7760135446 1.0000 7 12 -0.2040316295 -2.7760135446 1.0000 6 13 -0.2040316295 -2.7760135446 1.0000 8 14 -0.2001028800 -2.7225597645 1.0000 1 15 -0.2000154004 -2.7213695348 1.0000 5 16 -0.1999253640 -2.7201445174 1.0000 7 17 -0.1999253640 -2.7201445174 1.0000 6 18 -0.1999253640 -2.7201445174 1.0000 8 19 -0.1982168794 -2.6968992177 1.0000 1 20 -0.1982168794 -2.6968992177 1.0000 1 21 -0.1928681853 -2.6241259553 1.0000 4 22 -0.1928681853 -2.6241259553 1.0000 2 23 -0.1928681853 -2.6241259553 1.0000 3 24 -0.1894751026 -2.5779603504 1.0000 7 25 -0.1894751026 -2.5779603504 1.0000 6 26 -0.1894751026 -2.5779603504 1.0000 8 27 -0.1867365470 -2.5407001110 1.0000 1 28 -0.1829016584 -2.4885233839 1.0000 5 29 -0.1825529189 -2.4837785044 1.0000 4 30 -0.1825529189 -2.4837785044 1.0000 2 31 -0.1825529189 -2.4837785044 1.0000 3 32 -0.1794297604 -2.4412854347 1.0000 7 33 -0.1794297604 -2.4412854347 1.0000 8 34 -0.1794297604 -2.4412854347 1.0000 6 35 -0.1695650619 -2.3070683190 1.0000 1 36 0.0620450558 0.8441726200 0.0000 1 37 0.0620450558 0.8441726200 0.0000 1 38 0.0681905603 0.9277871247 0.0000 1 39 0.0709295534 0.9650533174 0.0000 7 40 0.0709295534 0.9650533174 0.0000 6 41 0.0709295534 0.9650533174 0.0000 8 42 0.0784985711 1.0680358590 0.0000 1 43 0.0810462170 1.1026986186 0.0000 6 44 0.0810462170 1.1026986186 0.0000 7 45 0.0810462170 1.1026986186 0.0000 8 46 0.0821720566 1.1180165672 0.0000 1 47 0.0821720566 1.1180165673 0.0000 1 48 0.0966971803 1.3156424959 0.0000 4 49 0.0966971803 1.3156424959 0.0000 3 50 0.0966971803 1.3156424959 0.0000 2 51 0.1023603931 1.3926950363 0.0000 7 52 0.1023603931 1.3926950363 0.0000 6 53 0.1023603931 1.3926950363 0.0000 8 54 0.1049528853 1.4279679673 0.0000 1 55 0.3790523328 5.1573102302 0.0000 7 56 0.3790523328 5.1573102302 0.0000 6 57 0.3790523328 5.1573102302 0.0000 8 58 0.3849478372 5.2375232840 0.0000 6 59 0.3849478372 5.2375232840 0.0000 8 60 0.3849478372 5.2375232840 0.0000 7 61 0.3855342940 5.2455024976 0.0000 1 62 0.3897899586 5.3034042191 0.0000 2 63 0.3897899586 5.3034042191 0.0000 4 64 0.3897899586 5.3034042192 0.0000 3 65 0.3904673801 5.3126210800 0.0000 4 66 0.3904673802 5.3126210813 0.0000 2 67 0.3904673802 5.3126210815 0.0000 3 68 0.3965849763 5.3958558708 0.0000 5 69 0.3985725333 5.4228981736 0.0000 7 70 0.3985725333 5.4228981736 0.0000 6 71 0.3985725333 5.4228981736 0.0000 8 72 0.3999824171 5.4420807706 0.0000 1 73 0.4017198187 5.4657195088 0.0000 1 74 0.4227641999 5.7520451507 0.0000 4 75 0.4227641999 5.7520451507 0.0000 3 76 0.4227641999 5.7520451508 0.0000 2 77 0.4295835759 5.8448282168 0.0000 7 78 0.4295835762 5.8448282205 0.0000 8 79 0.4295835762 5.8448282215 0.0000 6 80 0.4330887236 5.8925185554 0.0000 6 81 0.4330887237 5.8925185566 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2545421813 -3.4632500104 1.0000 1 2 -0.2428320493 -3.3039242959 1.0000 1 3 -0.2428320493 -3.3039242959 1.0000 1 4 -0.2369057880 -3.2232927697 1.0000 6 5 -0.2369057880 -3.2232927697 1.0000 7 6 -0.2369057880 -3.2232927697 1.0000 8 7 -0.2316760782 -3.1521383850 1.0000 1 8 -0.2308433259 -3.1408081233 1.0000 6 9 -0.2308433259 -3.1408081233 1.0000 7 10 -0.2308433259 -3.1408081233 1.0000 8 11 -0.2282249396 -3.1051828831 1.0000 1 12 -0.2282249396 -3.1051828831 1.0000 1 13 -0.2241516865 -3.0497630156 1.0000 4 14 -0.2241516865 -3.0497630156 1.0000 3 15 -0.2241516865 -3.0497630156 1.0000 2 16 -0.2195953745 -2.9877707460 1.0000 6 17 -0.2195953745 -2.9877707460 1.0000 7 18 -0.2195953745 -2.9877707460 1.0000 8 19 -0.2168168038 -2.9499660691 1.0000 1 20 -0.0077738860 -0.1057699376 0.0000 1 21 0.0122709965 0.1669567237 0.0000 6 22 0.0122709965 0.1669567237 0.0000 7 23 0.0122709965 0.1669567237 0.0000 8 24 0.0407146100 0.5539548409 0.0000 4 25 0.0407146100 0.5539548409 0.0000 3 26 0.0407146100 0.5539548409 0.0000 2 27 0.0417742655 0.5683723011 0.0000 1 28 0.0417742655 0.5683723011 0.0000 1 29 0.0422487174 0.5748275985 0.0000 1 30 0.0547959852 0.7455432158 0.0000 8 31 0.0547959852 0.7455432158 0.0000 7 32 0.0547959852 0.7455432158 0.0000 6 33 0.0594703170 0.8091412389 0.0000 6 34 0.0594703170 0.8091412389 0.0000 7 35 0.0594703170 0.8091412389 0.0000 8 36 0.0645488525 0.8782387778 0.0000 1 37 0.0645488525 0.8782387778 0.0000 1 38 0.0679172074 0.9240679409 0.0000 1 39 0.0696507236 0.9476538155 0.0000 5 40 0.0795855295 1.0828247977 0.0000 4 41 0.0795855295 1.0828247977 0.0000 3 42 0.0795855295 1.0828247977 0.0000 2 43 0.0849280099 1.1555135165 0.0000 6 44 0.0849280099 1.1555135165 0.0000 7 45 0.0849280099 1.1555135165 0.0000 8 46 0.1037610657 1.4117523083 0.0000 1 47 0.1217723720 1.6568105391 0.0000 4 48 0.1217723720 1.6568105391 0.0000 3 49 0.1217723720 1.6568105391 0.0000 2 50 0.1217861053 1.6569973915 0.0000 8 51 0.1217861053 1.6569973915 0.0000 7 52 0.1217861053 1.6569973915 0.0000 6 53 0.1284581278 1.7477755946 0.0000 5 54 0.1562055327 2.1253012365 0.0000 1 55 0.3705560753 5.0417118494 0.0000 1 56 0.3793178345 5.1609225925 0.0000 2 57 0.3793178345 5.1609225925 0.0000 4 58 0.3793178345 5.1609225925 0.0000 3 59 0.3796969307 5.1660805002 0.0000 6 60 0.3796969307 5.1660805002 0.0000 8 61 0.3796969307 5.1660805002 0.0000 7 62 0.3817721430 5.1943154234 0.0000 1 63 0.3844769733 5.2311168037 0.0000 7 64 0.3844769733 5.2311168037 0.0000 8 65 0.3844769733 5.2311168037 0.0000 6 66 0.4069846373 5.5373515777 0.0000 7 67 0.4069846373 5.5373515777 0.0000 6 68 0.4069846373 5.5373515777 0.0000 8 69 0.4082909994 5.5551256793 0.0000 1 70 0.4084844236 5.5577573706 0.0000 4 71 0.4084844236 5.5577573706 0.0000 3 72 0.4084844236 5.5577573706 0.0000 2 73 0.4147784811 5.6433930578 0.0000 1 74 0.4171524282 5.6756925076 0.0000 7 75 0.4171524282 5.6756925076 0.0000 6 76 0.4171524283 5.6756925090 0.0000 8 77 0.4299617159 5.8499731135 0.0000 8 78 0.4299617159 5.8499731135 0.0000 6 79 0.4299617159 5.8499731141 0.0000 7 80 0.4331796364 5.8937554968 0.0000 1 81 0.4352818215 5.9223574072 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1353E+00 0.5144E-04 up Max and min values of charge density [e/bohr^3] 0.1030E+00 0.1438E-06 dn Hartree potential time [sec]: 0.13 Eigenvalue Energy = -11.38713001 [Ry] Hartree Energy = 10.22187403 [Ry] Integral_{Vxc*rho} = -23.39457330 [Ry] Exc = Integral{eps_xc*rho} = -29.37649686 [Ry] Electron-Ion energy = -53.85295787 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000007 [eV] Total Energy = -51.70796350 [Ry] Energy/atom = -13.02830018 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0200813403 0.0001887638 0- 7 dn SRE of pot. & charge weighted pot = 0.0163718195 0.0005613577 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 394 206 214 222 111 340 321 321 total = 2129 Diagonalization time [sec] : 6.94 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 383 199 191 202 141 314 295 316 total = 2041 Diagonalization time [sec] : 6.66 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0824 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2536588768 -3.4512319465 1.0000 1 2 -0.2303587341 -3.1342148643 1.0000 8 3 -0.2303587341 -3.1342148643 1.0000 7 4 -0.2303587341 -3.1342148643 1.0000 6 5 -0.2188999973 -2.9783095829 1.0000 1 6 -0.2130595844 -2.8988460932 1.0000 4 7 -0.2130595844 -2.8988460932 1.0000 3 8 -0.2130595844 -2.8988460932 1.0000 2 9 -0.2126531642 -2.8933164218 1.0000 1 10 -0.2126531642 -2.8933164218 1.0000 1 11 -0.2041060522 -2.7770261246 1.0000 8 12 -0.2041060522 -2.7770261246 1.0000 7 13 -0.2041060522 -2.7770261246 1.0000 6 14 -0.2002235225 -2.7242012028 1.0000 1 15 -0.2001269880 -2.7228877737 1.0000 5 16 -0.2000466981 -2.7217953654 1.0000 6 17 -0.2000466981 -2.7217953654 1.0000 7 18 -0.2000466981 -2.7217953654 1.0000 8 19 -0.1983701136 -2.6989840921 1.0000 1 20 -0.1983701136 -2.6989840921 1.0000 1 21 -0.1929471211 -2.6251999401 1.0000 4 22 -0.1929471211 -2.6251999401 1.0000 3 23 -0.1929471211 -2.6251999401 1.0000 2 24 -0.1896059520 -2.5797406615 1.0000 6 25 -0.1896059520 -2.5797406615 1.0000 8 26 -0.1896059520 -2.5797406615 1.0000 7 27 -0.1869074634 -2.5430255655 1.0000 1 28 -0.1830117423 -2.4900211640 1.0000 5 29 -0.1826936653 -2.4856934718 1.0000 4 30 -0.1826936653 -2.4856934718 1.0000 3 31 -0.1826936653 -2.4856934718 1.0000 2 32 -0.1795922169 -2.4434957842 1.0000 8 33 -0.1795922169 -2.4434957842 1.0000 7 34 -0.1795922169 -2.4434957842 1.0000 6 35 -0.1697366470 -2.3094028718 1.0000 1 36 0.0635111490 0.8641199913 0.0000 1 37 0.0635111490 0.8641199913 0.0000 1 38 0.0696587167 0.9477625674 0.0000 1 39 0.0724639670 0.9859302420 0.0000 6 40 0.0724639670 0.9859302420 0.0000 8 41 0.0724639670 0.9859302420 0.0000 7 42 0.0801445308 1.0904304570 0.0000 1 43 0.0827182426 1.1254478657 0.0000 6 44 0.0827182426 1.1254478657 0.0000 8 45 0.0827182426 1.1254478657 0.0000 7 46 0.0837562244 1.1395704377 0.0000 1 47 0.0837562244 1.1395704378 0.0000 1 48 0.0984955654 1.3401109639 0.0000 3 49 0.0984955654 1.3401109639 0.0000 4 50 0.0984955654 1.3401109639 0.0000 2 51 0.1041101386 1.4165017241 0.0000 8 52 0.1041101386 1.4165017241 0.0000 7 53 0.1041101386 1.4165017241 0.0000 6 54 0.1067742737 1.4527494125 0.0000 1 55 0.3789203500 5.1555144987 0.0000 8 56 0.3789203500 5.1555144987 0.0000 6 57 0.3789203500 5.1555144987 0.0000 7 58 0.3848486595 5.2361738910 0.0000 6 59 0.3848486595 5.2361738910 0.0000 8 60 0.3848486595 5.2361738910 0.0000 7 61 0.3854122547 5.2438420553 0.0000 1 62 0.3896730988 5.3018142478 0.0000 4 63 0.3896730988 5.3018142479 0.0000 3 64 0.3896730988 5.3018142479 0.0000 2 65 0.3903981232 5.3116787846 0.0000 4 66 0.3903981232 5.3116787846 0.0000 3 67 0.3903981232 5.3116787847 0.0000 2 68 0.3965035383 5.3947478420 0.0000 5 69 0.3985114803 5.4220674988 0.0000 7 70 0.3985114803 5.4220674988 0.0000 8 71 0.3985114803 5.4220674988 0.0000 6 72 0.3999472606 5.4416024381 0.0000 1 73 0.4016631601 5.4649486240 0.0000 1 74 0.4229450706 5.7545060422 0.0000 4 75 0.4229450706 5.7545060422 0.0000 3 76 0.4229450707 5.7545060423 0.0000 2 77 0.4298766522 5.8488157547 0.0000 6 78 0.4298766522 5.8488157548 0.0000 8 79 0.4298766522 5.8488157548 0.0000 7 80 0.4333586331 5.8961908907 0.0000 6 81 0.4333586332 5.8961908916 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2549158108 -3.4683335381 1.0000 1 2 -0.2432886188 -3.3101362899 1.0000 1 3 -0.2432886188 -3.3101362899 1.0000 1 4 -0.2373655301 -3.2295479294 1.0000 8 5 -0.2373655301 -3.2295479294 1.0000 6 6 -0.2373655301 -3.2295479294 1.0000 7 7 -0.2319783601 -3.1562511716 1.0000 1 8 -0.2313488023 -3.1476855347 1.0000 6 9 -0.2313488023 -3.1476855347 1.0000 8 10 -0.2313488023 -3.1476855347 1.0000 7 11 -0.2286454921 -3.1109048359 1.0000 1 12 -0.2286454921 -3.1109048359 1.0000 1 13 -0.2246649429 -3.0567462802 1.0000 3 14 -0.2246649429 -3.0567462802 1.0000 4 15 -0.2246649429 -3.0567462802 1.0000 2 16 -0.2200272019 -2.9936461038 1.0000 8 17 -0.2200272019 -2.9936461038 1.0000 7 18 -0.2200272019 -2.9936461038 1.0000 6 19 -0.2170837883 -2.9535986063 1.0000 1 20 -0.0073114401 -0.0994779919 0.0000 1 21 0.0129133858 0.1756969441 0.0000 7 22 0.0129133858 0.1756969441 0.0000 6 23 0.0129133858 0.1756969441 0.0000 8 24 0.0415243764 0.5649723603 0.0000 4 25 0.0415243764 0.5649723603 0.0000 3 26 0.0415243764 0.5649723603 0.0000 2 27 0.0425547613 0.5789915713 0.0000 1 28 0.0425547613 0.5789915713 0.0000 1 29 0.0431461904 0.5870384370 0.0000 1 30 0.0557408545 0.7583989186 0.0000 8 31 0.0557408545 0.7583989186 0.0000 7 32 0.0557408545 0.7583989186 0.0000 6 33 0.0603877049 0.8216230353 0.0000 6 34 0.0603877049 0.8216230353 0.0000 7 35 0.0603877049 0.8216230353 0.0000 8 36 0.0652995863 0.8884531116 0.0000 1 37 0.0652995863 0.8884531116 0.0000 1 38 0.0687744857 0.9357318978 0.0000 1 39 0.0706308341 0.9609890028 0.0000 5 40 0.0806642829 1.0975021008 0.0000 4 41 0.0806642829 1.0975021008 0.0000 3 42 0.0806642829 1.0975021008 0.0000 2 43 0.0858782728 1.1684426044 0.0000 6 44 0.0858782728 1.1684426044 0.0000 7 45 0.0858782728 1.1684426044 0.0000 8 46 0.1043488402 1.4197494493 0.0000 1 47 0.1224860069 1.6665201120 0.0000 7 48 0.1224860069 1.6665201120 0.0000 8 49 0.1224860069 1.6665201120 0.0000 6 50 0.1225308777 1.6671306162 0.0000 4 51 0.1225308777 1.6671306162 0.0000 3 52 0.1225308777 1.6671306162 0.0000 2 53 0.1292235848 1.7581902496 0.0000 5 54 0.1567397534 2.1325697365 0.0000 1 55 0.3704092281 5.0397138759 0.0000 1 56 0.3792295083 5.1597208438 0.0000 4 57 0.3792295083 5.1597208438 0.0000 2 58 0.3792295083 5.1597208438 0.0000 3 59 0.3796267119 5.1651251174 0.0000 6 60 0.3796267119 5.1651251174 0.0000 8 61 0.3796267119 5.1651251174 0.0000 7 62 0.3816980624 5.1933074980 0.0000 1 63 0.3844350291 5.2305461187 0.0000 8 64 0.3844350291 5.2305461187 0.0000 6 65 0.3844350291 5.2305461188 0.0000 7 66 0.4071031470 5.5389639978 0.0000 6 67 0.4071031470 5.5389639978 0.0000 8 68 0.4071031470 5.5389639978 0.0000 7 69 0.4083778641 5.5563075440 0.0000 1 70 0.4085691931 5.5589107278 0.0000 4 71 0.4085691931 5.5589107278 0.0000 3 72 0.4085691935 5.5589107324 0.0000 2 73 0.4148611797 5.6445182390 0.0000 1 74 0.4171996482 5.6763349737 0.0000 8 75 0.4171996482 5.6763349739 0.0000 6 76 0.4171996483 5.6763349742 0.0000 7 77 0.4299770108 5.8501812136 0.0000 6 78 0.4299770108 5.8501812141 0.0000 8 79 0.4299770109 5.8501812147 0.0000 7 80 0.4333072270 5.8954914696 0.0000 1 81 0.4351514597 5.9205837309 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1353E+00 0.5131E-04 up Max and min values of charge density [e/bohr^3] 0.1030E+00 0.1415E-06 dn Hartree potential time [sec]: 0.14 Eigenvalue Energy = -11.39990748 [Ry] Hartree Energy = 10.22316011 [Ry] Integral_{Vxc*rho} = -23.39939217 [Ry] Exc = Integral{eps_xc*rho} = -29.37862744 [Ry] Electron-Ion energy = -53.85592787 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000081 [eV] Total Energy = -51.70796673 [Ry] Energy/atom = -13.02830099 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0010574725 0.0000276136 0- 8 dn SRE of pot. & charge weighted pot = 0.0010688170 0.0000600486 Time for self-consistent field [sec] : 140.51 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 0.027456 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.027456 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.027456 0.000000 5 8.124110 8.124110 0.000000 0.028146 0.028146 0.000000 6 -8.124110 8.124110 0.000000 -0.028146 0.028146 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.027456 0.000000 8 8.124110 -8.124110 0.000000 0.028146 -0.028146 0.000000 9 -8.124110 -8.124110 0.000000 -0.028146 -0.028146 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.027456 11 8.124110 0.000000 8.124110 0.028146 0.000000 0.028146 12 -8.124110 0.000000 8.124110 -0.028146 0.000000 0.028146 13 0.000000 8.124110 8.124110 0.000000 0.028146 0.028146 14 8.124110 8.124110 8.124110 0.029288 0.029288 0.029288 15 -8.124110 8.124110 8.124110 -0.029288 0.029288 0.029288 16 0.000000 -8.124110 8.124110 0.000000 -0.028146 0.028146 17 8.124110 -8.124110 8.124110 0.029288 -0.029288 0.029288 18 -8.124110 -8.124110 8.124110 -0.029288 -0.029288 0.029288 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.027456 20 8.124110 0.000000 -8.124110 0.028146 0.000000 -0.028146 21 -8.124110 0.000000 -8.124110 -0.028146 0.000000 -0.028146 22 0.000000 8.124110 -8.124110 0.000000 0.028146 -0.028146 23 8.124110 8.124110 -8.124110 0.029288 0.029288 -0.029288 24 -8.124110 8.124110 -8.124110 -0.029288 0.029288 -0.029288 25 0.000000 -8.124110 -8.124110 0.000000 -0.028146 -0.028146 26 8.124110 -8.124110 -8.124110 0.029288 -0.029288 -0.029288 27 -8.124110 -8.124110 -8.124110 -0.029288 -0.029288 -0.029288 28 4.062055 4.062055 4.062055 -0.029068 -0.029068 -0.029068 29 -12.186164 4.062055 4.062055 0.000000 -0.027296 -0.027296 30 -4.062055 4.062055 4.062055 0.029068 -0.029068 -0.029068 31 4.062055 -12.186164 4.062055 -0.027296 0.000000 -0.027296 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 -0.025763 33 -4.062055 -12.186164 4.062055 0.027296 0.000000 -0.027296 34 4.062055 -4.062055 4.062055 -0.029068 0.029068 -0.029068 35 -12.186164 -4.062055 4.062055 0.000000 0.027296 -0.027296 36 -4.062055 -4.062055 4.062055 0.029068 0.029068 -0.029068 37 4.062055 4.062055 -12.186164 -0.027296 -0.027296 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 -0.025763 0.000000 39 -4.062055 4.062055 -12.186164 0.027296 -0.027296 0.000000 40 4.062055 -12.186164 -12.186164 -0.025763 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 0.025763 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 -0.027296 0.027296 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 0.025763 0.000000 45 -4.062055 -4.062055 -12.186164 0.027296 0.027296 0.000000 46 4.062055 4.062055 -4.062055 -0.029068 -0.029068 0.029068 47 -12.186164 4.062055 -4.062055 0.000000 -0.027296 0.027296 48 -4.062055 4.062055 -4.062055 0.029068 -0.029068 0.029068 49 4.062055 -12.186164 -4.062055 -0.027296 0.000000 0.027296 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 0.025763 51 -4.062055 -12.186164 -4.062055 0.027296 0.000000 0.027296 52 4.062055 -4.062055 -4.062055 -0.029068 0.029068 0.029068 53 -12.186164 -4.062055 -4.062055 0.000000 0.027296 0.027296 54 -4.062055 -4.062055 -4.062055 0.029068 0.029068 0.029068 Time for movement 0 is [sec]: 140.87 ================================================================= Total CPU time [sec] : 146.26 Wall-clock time [sec] : 146.29 Current date/time: 18-OCT-2006 12:02:27 -0400 UTC =================================================================