================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 12:02:27 -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 0.755891 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= 558 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: ---------------------- 35937 g-vectors are set up in 969 stars - kmax = 16 16 16 Input grid spacing: 0.756 bohr Final grid spacings: 0.762 0.762 0.762 bohr Number of grid points along each direction: 32 32 32 Setup messages: --------------- The Hamiltonian matrix size is 32768 reduced size is 4096 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 = -16 -16 -16 pbc shift [latt. vect. units] = -0.4844 -0.4844 -0.4844 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 88 Sizes of all non-local blocks 88 72 72 72 70 70 72 70 70 72 70 70 70 81 81 70 81 81 72 70 70 70 81 81 70 81 81 81 70 81 70 72 70 81 70 81 70 72 70 72 88 72 70 72 70 81 70 81 70 72 70 81 70 81 Memory usage: ------------- estimated memory usage (no MPI) : 14.23 MB in fft for local potential n = 32 32 32 max and min of potential 0.1074 -1.9020 total electrons from atomic density is 54.00571 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.9983E-01 0.1568E-03 up Max and min values of charge density [e/bohr^3] 0.4835E-01 0.1568E-03 dn Hartree potential time [sec]: 0.09 Setup time [sec] : 8.06 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 289 349 355 355 287 395 401 415 total = 2846 Number of converged eigen-pairs per representation: 13 11 11 13 11 13 13 13 total = 98 Number of matrix-vector multiplications: 525 0 0 368 0 374 371 389 total = 2027 Number of converged eigen-pairs per representation: 16 11 11 13 11 16 16 16 total = 110 Number of matrix-vector multiplications: 486 0 0 0 0 398 387 400 total = 1671 Number of converged eigen-pairs per representation: 20 11 11 13 11 16 16 16 total = 114 Number of matrix-vector multiplications: 484 0 0 0 0 0 0 0 total = 484 Number of converged eigen-pairs per representation: 25 11 11 13 11 16 16 16 total = 119 Number of matrix-vector multiplications: 461 0 0 0 0 0 0 0 total = 461 Diagonalization time [sec] : 41.25 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 305 372 364 343 355 418 398 396 total = 2951 Number of converged eigen-pairs per representation: 13 11 11 13 11 13 13 13 total = 98 Number of matrix-vector multiplications: 420 0 0 403 0 365 366 355 total = 1909 Number of converged eigen-pairs per representation: 16 11 11 13 11 16 16 16 total = 110 Number of matrix-vector multiplications: 504 0 0 0 0 368 396 379 total = 1647 Number of converged eigen-pairs per representation: 20 11 11 13 11 16 16 16 total = 114 Number of matrix-vector multiplications: 486 0 0 0 0 0 0 0 total = 486 Number of converged eigen-pairs per representation: 25 11 11 13 11 16 16 16 total = 119 Number of matrix-vector multiplications: 477 0 0 0 0 0 0 0 total = 477 Diagonalization time [sec] : 41.16 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1089 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2362299632 -3.2140976331 1.0000 1 2 -0.2079941651 -2.8299270115 1.0000 6 3 -0.2079941651 -2.8299270115 1.0000 8 4 -0.2079941651 -2.8299270115 1.0000 7 5 -0.2038630107 -2.7737193504 1.0000 1 6 -0.1973180281 -2.6846696269 1.0000 1 7 -0.1973180281 -2.6846696269 1.0000 1 8 -0.1883621859 -2.5628182291 1.0000 2 9 -0.1883621859 -2.5628182291 1.0000 4 10 -0.1883621859 -2.5628182291 1.0000 3 11 -0.1821961426 -2.4789242767 1.0000 8 12 -0.1821961426 -2.4789242767 1.0000 6 13 -0.1821961426 -2.4789242767 1.0000 7 14 -0.1790812595 -2.4365438002 1.0000 1 15 -0.1782252161 -2.4248966458 1.0000 8 16 -0.1782252161 -2.4248966458 1.0000 6 17 -0.1782252161 -2.4248966458 1.0000 7 18 -0.1771192593 -2.4098492186 1.0000 1 19 -0.1771192593 -2.4098492186 1.0000 1 20 -0.1743575831 -2.3722744037 1.0000 5 21 -0.1679914439 -2.2856579877 1.0000 4 22 -0.1679914439 -2.2856579877 1.0000 3 23 -0.1679914439 -2.2856579877 1.0000 2 24 -0.1655116440 -2.2519183263 1.0000 6 25 -0.1655116440 -2.2519183263 1.0000 8 26 -0.1655116440 -2.2519183263 1.0000 7 27 -0.1638631483 -2.2294892228 1.0000 1 28 -0.1571448812 -2.1380818242 1.0000 2 29 -0.1571448812 -2.1380818242 1.0000 3 30 -0.1571448812 -2.1380818242 1.0000 4 31 -0.1568706395 -2.1343505475 1.0000 5 32 -0.1546191825 -2.1037176733 1.0000 8 33 -0.1546191825 -2.1037176733 1.0000 6 34 -0.1546191825 -2.1037176733 1.0000 7 35 -0.1478180944 -2.0111834294 1.0000 1 36 -0.1052295563 -1.4317322977 0.0008 1 37 -0.1052295563 -1.4317322977 0.0008 1 38 -0.1043967493 -1.4204012911 0.0001 7 39 -0.1043967493 -1.4204012911 0.0001 8 40 -0.1043967493 -1.4204012911 0.0001 6 41 -0.1038001081 -1.4122835106 0.0000 8 42 -0.1038001081 -1.4122835106 0.0000 6 43 -0.1038001081 -1.4122835106 0.0000 7 44 -0.1027004388 -1.3973216306 0.0000 1 45 -0.1026486162 -1.3966165421 0.0000 1 46 -0.1026486162 -1.3966165420 0.0000 1 47 -0.0979915844 -1.3332538994 0.0000 3 48 -0.0979915844 -1.3332538994 0.0000 4 49 -0.0979915844 -1.3332538994 0.0000 2 50 -0.0952719670 -1.2962513292 0.0000 6 51 -0.0952719670 -1.2962513292 0.0000 8 52 -0.0952719670 -1.2962513292 0.0000 7 53 -0.0937855910 -1.2760279938 0.0000 1 54 -0.0877273517 -1.1936008019 0.0000 1 55 0.3956583197 5.3832479665 0.0000 7 56 0.3956583197 5.3832479665 0.0000 6 57 0.3956583197 5.3832479665 0.0000 8 58 0.3958901915 5.3864027670 0.0000 7 59 0.3958901915 5.3864027670 0.0000 8 60 0.3958901915 5.3864027670 0.0000 6 61 0.3960062799 5.3879822424 0.0000 1 62 0.3961565155 5.3900263190 0.0000 2 63 0.3961565155 5.3900263190 0.0000 4 64 0.3961565155 5.3900263190 0.0000 3 65 0.3969908008 5.4013774369 0.0000 1 66 0.4039898058 5.4966044994 0.0000 4 67 0.4039898058 5.4966044994 0.0000 2 68 0.4039898058 5.4966044994 0.0000 3 69 0.4051978054 5.5130403002 0.0000 7 70 0.4051978054 5.5130403002 0.0000 6 71 0.4051978054 5.5130403002 0.0000 8 72 0.4069002531 5.5362034643 0.0000 1 73 0.4085138090 5.5581571830 0.0000 5 74 0.4088549662 5.5627988997 0.0000 8 75 0.4088549662 5.5627988997 0.0000 6 76 0.4088549662 5.5627988997 0.0000 7 77 0.4094862547 5.5713880840 0.0000 1 78 0.4119494915 5.6049023909 0.0000 2 79 0.4119494915 5.6049023909 0.0000 4 80 0.4119494915 5.6049023909 0.0000 3 81 0.4129078239 5.6179412709 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1774778556 -2.4147282074 1.0000 1 2 -0.1498749855 -2.0391690780 1.0000 1 3 -0.1498749855 -2.0391690780 1.0000 1 4 -0.1419977111 -1.9319924580 1.0000 6 5 -0.1419977111 -1.9319924580 1.0000 7 6 -0.1419977111 -1.9319924580 1.0000 8 7 -0.1367569677 -1.8606879505 1.0000 1 8 -0.1274347231 -1.7338513559 1.0000 7 9 -0.1274347231 -1.7338513559 1.0000 8 10 -0.1274347231 -1.7338513559 1.0000 6 11 -0.1264425804 -1.7203524609 1.0000 1 12 -0.1264425804 -1.7203524609 1.0000 1 13 -0.1180230035 -1.6057973813 1.0000 3 14 -0.1180230035 -1.6057973813 1.0000 2 15 -0.1180230035 -1.6057973813 1.0000 4 16 -0.1141652367 -1.5533093777 1.0000 7 17 -0.1141652367 -1.5533093777 1.0000 8 18 -0.1141652367 -1.5533093777 1.0000 6 19 -0.1120159659 -1.5240668287 0.9980 1 20 -0.0844556228 -1.1490863129 0.0000 1 21 -0.0659145966 -0.8968208186 0.0000 6 22 -0.0659145966 -0.8968208186 0.0000 7 23 -0.0659145966 -0.8968208186 0.0000 8 24 -0.0456640813 -0.6212963570 0.0000 2 25 -0.0456640813 -0.6212963570 0.0000 4 26 -0.0456640813 -0.6212963570 0.0000 3 27 -0.0255424799 -0.3475258727 0.0000 5 28 -0.0253877729 -0.3454209604 0.0000 1 29 -0.0253877729 -0.3454209604 0.0000 1 30 -0.0228787794 -0.3112840963 0.0000 6 31 -0.0228787794 -0.3112840963 0.0000 7 32 -0.0228787794 -0.3112840963 0.0000 8 33 -0.0220929638 -0.3005924471 0.0000 1 34 -0.0203388895 -0.2767268621 0.0000 6 35 -0.0203388895 -0.2767268621 0.0000 8 36 -0.0203388895 -0.2767268621 0.0000 7 37 -0.0194365032 -0.2644491752 0.0000 1 38 -0.0194365032 -0.2644491752 0.0000 1 39 -0.0144376873 -0.1964362865 0.0000 1 40 -0.0107340128 -0.1460448310 0.0000 2 41 -0.0107340128 -0.1460448310 0.0000 3 42 -0.0107340128 -0.1460448310 0.0000 4 43 -0.0073175644 -0.0995613181 0.0000 6 44 -0.0073175644 -0.0995613181 0.0000 7 45 -0.0073175644 -0.0995613181 0.0000 8 46 -0.0047265455 -0.0643084326 0.0000 1 47 0.0040707390 0.0553856611 0.0000 3 48 0.0040707390 0.0553856611 0.0000 2 49 0.0040707390 0.0553856611 0.0000 4 50 0.0057375303 0.0780636898 0.0000 6 51 0.0057375303 0.0780636898 0.0000 8 52 0.0057375303 0.0780636898 0.0000 7 53 0.0062566767 0.0851270917 0.0000 5 54 0.0290906509 0.3958015776 0.0000 1 55 0.3898569273 5.3043153812 0.0000 1 56 0.3906163057 5.3146473315 0.0000 2 57 0.3906163057 5.3146473315 0.0000 4 58 0.3906163057 5.3146473315 0.0000 3 59 0.3910104234 5.3200096183 0.0000 7 60 0.3910104234 5.3200096183 0.0000 6 61 0.3910104234 5.3200096183 0.0000 8 62 0.3910679294 5.3207920334 0.0000 1 63 0.3912961142 5.3238966705 0.0000 8 64 0.3912961142 5.3238966705 0.0000 7 65 0.3912961142 5.3238966705 0.0000 6 66 0.4179007928 5.6858746071 0.0000 1 67 0.4179496112 5.6865388195 0.0000 8 68 0.4179496112 5.6865388195 0.0000 7 69 0.4179496112 5.6865388195 0.0000 6 70 0.4185059825 5.6941086965 0.0000 2 71 0.4185059825 5.6941086965 0.0000 3 72 0.4185059825 5.6941086965 0.0000 4 73 0.4194087314 5.7063913180 0.0000 1 74 0.4199053905 5.7131487619 0.0000 7 75 0.4199053905 5.7131487619 0.0000 8 76 0.4199053905 5.7131487619 0.0000 6 77 0.4229206426 5.7541736793 0.0000 1 78 0.4252940233 5.7864654228 0.0000 7 79 0.4252940233 5.7864654228 0.0000 8 80 0.4252940233 5.7864654228 0.0000 6 81 0.4262747658 5.7998092083 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1305E+00 0.1058E-03 up Max and min values of charge density [e/bohr^3] 0.8624E-01 0.2261E-04 dn Hartree potential time [sec]: 0.23 Eigenvalue Energy = -8.70082578 [Ry] Hartree Energy = 9.24159909 [Ry] Integral_{Vxc*rho} = -20.39183705 [Ry] Exc = Integral{eps_xc*rho} = -27.74064476 [Ry] Electron-Ion energy = -50.80954144 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.84050313 [eV] Total Energy = -51.25341809 [Ry] Energy/atom = -12.91377326 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.2911240581 0.0296997057 0- 1 dn SRE of pot. & charge weighted pot = 2.0251785934 0.1164982063 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 445 239 238 246 128 371 394 382 total = 2443 Diagonalization time [sec] : 12.88 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 448 236 247 236 167 410 385 364 total = 2493 Diagonalization time [sec] : 13.21 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1106 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2351873443 -3.1999119685 1.0000 1 2 -0.2085546992 -2.8375535265 1.0000 7 3 -0.2085546992 -2.8375535265 1.0000 8 4 -0.2085546992 -2.8375535265 1.0000 6 5 -0.2026503148 -2.7572196524 1.0000 1 6 -0.1978147609 -2.6914280745 1.0000 1 7 -0.1978147609 -2.6914280745 1.0000 1 8 -0.1894779778 -2.5779994706 1.0000 4 9 -0.1894779778 -2.5779994706 1.0000 3 10 -0.1894779778 -2.5779994706 1.0000 2 11 -0.1837721360 -2.5003669283 1.0000 8 12 -0.1837721360 -2.5003669283 1.0000 6 13 -0.1837721360 -2.5003669283 1.0000 7 14 -0.1812329449 -2.4658192013 1.0000 7 15 -0.1812329449 -2.4658192013 1.0000 6 16 -0.1812329449 -2.4658192013 1.0000 8 17 -0.1800778676 -2.4501034506 1.0000 1 18 -0.1794898906 -2.4421035534 1.0000 1 19 -0.1794898906 -2.4421035534 1.0000 1 20 -0.1753939921 -2.3863755773 1.0000 5 21 -0.1709247299 -2.3255676896 1.0000 2 22 -0.1709247299 -2.3255676896 1.0000 4 23 -0.1709247299 -2.3255676896 1.0000 3 24 -0.1688596980 -2.2974712796 1.0000 8 25 -0.1688596980 -2.2974712796 1.0000 7 26 -0.1688596980 -2.2974712796 1.0000 6 27 -0.1654627268 -2.2512527680 1.0000 1 28 -0.1575789863 -2.1439881718 1.0000 4 29 -0.1575789863 -2.1439881718 1.0000 3 30 -0.1575789863 -2.1439881718 1.0000 2 31 -0.1565664410 -2.1302116829 1.0000 5 32 -0.1548216719 -2.1064727033 1.0000 8 33 -0.1548216719 -2.1064727033 1.0000 6 34 -0.1548216719 -2.1064727033 1.0000 7 35 -0.1452050954 -1.9756314866 1.0000 1 36 -0.0789714560 -1.0744698358 0.0000 1 37 -0.0789714560 -1.0744698358 0.0000 1 38 -0.0754914632 -1.0271217505 0.0000 6 39 -0.0754914632 -1.0271217505 0.0000 7 40 -0.0754914632 -1.0271217505 0.0000 8 41 -0.0749201706 -1.0193488576 0.0000 6 42 -0.0749201706 -1.0193488576 0.0000 8 43 -0.0749201706 -1.0193488576 0.0000 7 44 -0.0705844720 -0.9603582086 0.0000 1 45 -0.0679629441 -0.9246902249 0.0000 1 46 -0.0679629441 -0.9246902249 0.0000 1 47 -0.0674782010 -0.9180949071 0.0000 3 48 -0.0674782010 -0.9180949071 0.0000 4 49 -0.0674782010 -0.9180949071 0.0000 2 50 -0.0624399178 -0.8495450332 0.0000 1 51 -0.0591861906 -0.8052754722 0.0000 7 52 -0.0591861906 -0.8052754722 0.0000 6 53 -0.0591861906 -0.8052754722 0.0000 8 54 -0.0561970123 -0.7646053095 0.0000 1 55 0.3950081887 5.3744024143 0.0000 7 56 0.3950081888 5.3744024147 0.0000 8 57 0.3950081889 5.3744024168 0.0000 6 58 0.3950624659 5.3751408990 0.0000 8 59 0.3950624660 5.3751408999 0.0000 6 60 0.3950624665 5.3751409062 0.0000 7 61 0.3952591046 5.3778163247 0.0000 1 62 0.3953163340 5.3785949770 0.0000 2 63 0.3953163340 5.3785949770 0.0000 3 64 0.3953163340 5.3785949770 0.0000 4 65 0.3960001190 5.3878984192 0.0000 1 66 0.4032109969 5.4860081823 0.0000 4 67 0.4032109969 5.4860081823 0.0000 2 68 0.4032109970 5.4860081825 0.0000 3 69 0.4057638045 5.5207411719 0.0000 7 70 0.4057638045 5.5207411719 0.0000 8 71 0.4057638045 5.5207411719 0.0000 6 72 0.4073251947 5.5419851340 0.0000 5 73 0.4083998114 5.5566061540 0.0000 1 74 0.4108868516 5.5904443254 0.0000 7 75 0.4108868516 5.5904443262 0.0000 8 76 0.4108868518 5.5904443289 0.0000 6 77 0.4118571978 5.6036466622 0.0000 1 78 0.4132581739 5.6227080626 0.0000 2 79 0.4132581739 5.6227080626 0.0000 4 80 0.4132581739 5.6227080626 0.0000 3 81 0.4148764989 5.6447266689 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1974335353 -2.6862411951 1.0000 1 2 -0.1770964042 -2.4095382560 1.0000 1 3 -0.1770964042 -2.4095382560 1.0000 1 4 -0.1695781458 -2.3072463355 1.0000 6 5 -0.1695781458 -2.3072463355 1.0000 8 6 -0.1695781458 -2.3072463355 1.0000 7 7 -0.1627615928 -2.2145016790 1.0000 1 8 -0.1602194015 -2.1799131326 1.0000 6 9 -0.1602194015 -2.1799131326 1.0000 8 10 -0.1602194015 -2.1799131326 1.0000 7 11 -0.1555397431 -2.1162426368 1.0000 1 12 -0.1555397431 -2.1162426368 1.0000 1 13 -0.1517982697 -2.0653368983 1.0000 3 14 -0.1517982697 -2.0653368983 1.0000 4 15 -0.1517982697 -2.0653368983 1.0000 2 16 -0.1444584165 -1.9654723236 1.0000 8 17 -0.1444584165 -1.9654723236 1.0000 6 18 -0.1444584165 -1.9654723236 1.0000 7 19 -0.1417697074 -1.9288902846 1.0000 1 20 -0.0675379384 -0.9189076821 0.0000 1 21 -0.0492971709 -0.6707274478 0.0000 7 22 -0.0492971709 -0.6707274478 0.0000 8 23 -0.0492971709 -0.6707274478 0.0000 6 24 -0.0273210797 -0.3717251456 0.0000 4 25 -0.0273210797 -0.3717251456 0.0000 3 26 -0.0273210797 -0.3717251456 0.0000 2 27 -0.0166255037 -0.2262032788 0.0000 1 28 -0.0166255037 -0.2262032788 0.0000 1 29 -0.0130821599 -0.1779932514 0.0000 1 30 -0.0113170443 -0.1539774415 0.0000 8 31 -0.0113170443 -0.1539774415 0.0000 6 32 -0.0113170443 -0.1539774415 0.0000 7 33 -0.0082059810 -0.1116489366 0.0000 7 34 -0.0082059810 -0.1116489366 0.0000 6 35 -0.0082059810 -0.1116489366 0.0000 8 36 -0.0053374393 -0.0726201322 0.0000 5 37 -0.0045436649 -0.0618201959 0.0000 1 38 -0.0045436649 -0.0618201959 0.0000 1 39 -0.0012323727 -0.0167674172 0.0000 1 40 0.0043423627 0.0590813179 0.0000 3 41 0.0043423627 0.0590813179 0.0000 2 42 0.0043423627 0.0590813179 0.0000 4 43 0.0084856266 0.1154537381 0.0000 8 44 0.0084856266 0.1154537381 0.0000 6 45 0.0084856266 0.1154537381 0.0000 7 46 0.0196500320 0.2673544058 0.0000 1 47 0.0293310781 0.3990727826 0.0000 4 48 0.0293310781 0.3990727826 0.0000 2 49 0.0293310781 0.3990727826 0.0000 3 50 0.0316740510 0.4309508037 0.0000 8 51 0.0316740510 0.4309508037 0.0000 7 52 0.0316740510 0.4309508037 0.0000 6 53 0.0329196671 0.4478984064 0.0000 5 54 0.0568457208 0.7734315079 0.0000 1 55 0.3836193832 5.2194486034 0.0000 1 56 0.3884622886 5.2853402059 0.0000 3 57 0.3884622886 5.2853402059 0.0000 2 58 0.3884622886 5.2853402059 0.0000 4 59 0.3893962852 5.2980479769 0.0000 7 60 0.3893962852 5.2980479769 0.0000 8 61 0.3893962852 5.2980479769 0.0000 6 62 0.3897925422 5.3034393704 0.0000 1 63 0.3912280373 5.3229704301 0.0000 6 64 0.3912280373 5.3229704301 0.0000 7 65 0.3912280373 5.3229704301 0.0000 8 66 0.4131108117 5.6207030817 0.0000 6 67 0.4131108117 5.6207030817 0.0000 7 68 0.4131108117 5.6207030817 0.0000 8 69 0.4134269081 5.6250038264 0.0000 1 70 0.4147872624 5.6435125342 0.0000 3 71 0.4147872624 5.6435125342 0.0000 2 72 0.4147872627 5.6435125391 0.0000 4 73 0.4152145710 5.6493264099 0.0000 1 74 0.4176948779 5.6830729703 0.0000 6 75 0.4176948779 5.6830729703 0.0000 8 76 0.4176948780 5.6830729705 0.0000 7 77 0.4248935184 5.7810162331 0.0000 1 78 0.4289055089 5.8356025732 0.0000 7 79 0.4289055089 5.8356025732 0.0000 6 80 0.4289055089 5.8356025732 0.0000 8 81 0.4291514825 5.8389492407 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1298E+00 0.8434E-04 up Max and min values of charge density [e/bohr^3] 0.9673E-01 0.3025E-05 dn Hartree potential time [sec]: 0.24 Eigenvalue Energy = -9.30622145 [Ry] Hartree Energy = 9.57688771 [Ry] Integral_{Vxc*rho} = -21.63433330 [Ry] Exc = Integral{eps_xc*rho} = -28.43591721 [Ry] Electron-Ion energy = -51.86923872 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.06398704 [eV] Total Energy = -51.50737596 [Ry] Energy/atom = -12.97776029 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3737423628 0.0255315139 0- 2 dn SRE of pot. & charge weighted pot = 1.4236845512 0.0785669050 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 445 238 239 238 127 369 350 359 total = 2365 Diagonalization time [sec] : 12.49 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 430 233 242 242 160 360 360 360 total = 2387 Diagonalization time [sec] : 12.63 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0722 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2410865843 -3.2801758488 1.0000 1 2 -0.2160018363 -2.9388777846 1.0000 7 3 -0.2160018363 -2.9388777846 1.0000 6 4 -0.2160018363 -2.9388777846 1.0000 8 5 -0.2074724126 -2.8228281520 1.0000 1 6 -0.2030187952 -2.7622331238 1.0000 1 7 -0.2030187952 -2.7622331238 1.0000 1 8 -0.1972526266 -2.6837797876 1.0000 4 9 -0.1972526266 -2.6837797876 1.0000 2 10 -0.1972526266 -2.6837797876 1.0000 3 11 -0.1904536772 -2.5912746414 1.0000 7 12 -0.1904536772 -2.5912746414 1.0000 6 13 -0.1904536772 -2.5912746414 1.0000 8 14 -0.1881147810 -2.5594520872 1.0000 7 15 -0.1881147810 -2.5594520872 1.0000 6 16 -0.1881147810 -2.5594520872 1.0000 8 17 -0.1879910886 -2.5577691537 1.0000 1 18 -0.1879910886 -2.5577691537 1.0000 1 19 -0.1876985558 -2.5537890098 1.0000 1 20 -0.1830951111 -2.4911554625 1.0000 5 21 -0.1780591247 -2.4226368393 1.0000 4 22 -0.1780591247 -2.4226368393 1.0000 2 23 -0.1780591247 -2.4226368393 1.0000 3 24 -0.1772712418 -2.4119170623 1.0000 7 25 -0.1772712418 -2.4119170623 1.0000 6 26 -0.1772712418 -2.4119170623 1.0000 8 27 -0.1757996191 -2.3918944570 1.0000 1 28 -0.1663084119 -2.2627589905 1.0000 4 29 -0.1663084119 -2.2627589905 1.0000 2 30 -0.1663084119 -2.2627589905 1.0000 3 31 -0.1650003585 -2.2449618778 1.0000 5 32 -0.1642790760 -2.2351482529 1.0000 7 33 -0.1642790760 -2.2351482529 1.0000 6 34 -0.1642790760 -2.2351482529 1.0000 8 35 -0.1547153166 -2.1050256551 1.0000 1 36 -0.0228925448 -0.3114713857 0.0000 1 37 -0.0228925448 -0.3114713857 0.0000 1 38 -0.0169428090 -0.2305204700 0.0000 8 39 -0.0169428090 -0.2305204700 0.0000 6 40 -0.0169428090 -0.2305204700 0.0000 7 41 -0.0134081066 -0.1824280172 0.0000 8 42 -0.0134081066 -0.1824280172 0.0000 6 43 -0.0134081066 -0.1824280172 0.0000 7 44 -0.0115003319 -0.1564712153 0.0000 1 45 -0.0104152482 -0.1417077838 0.0000 1 46 -0.0079421738 -0.1080596289 0.0000 1 47 -0.0079421738 -0.1080596289 0.0000 1 48 -0.0030850314 -0.0419743199 0.0000 3 49 -0.0030850314 -0.0419743199 0.0000 2 50 -0.0030850314 -0.0419743199 0.0000 4 51 0.0048837263 0.0664470032 0.0000 8 52 0.0048837263 0.0664470032 0.0000 6 53 0.0048837263 0.0664470032 0.0000 7 54 0.0080297186 0.1092507456 0.0000 1 55 0.3897512827 5.3028780027 0.0000 6 56 0.3897512827 5.3028780027 0.0000 8 57 0.3897512828 5.3028780042 0.0000 7 58 0.3916275800 5.3284065276 0.0000 8 59 0.3916275800 5.3284065276 0.0000 6 60 0.3916275800 5.3284065276 0.0000 7 61 0.3922481341 5.3368496634 0.0000 1 62 0.3941515967 5.3627477945 0.0000 3 63 0.3941515967 5.3627477945 0.0000 2 64 0.3941515967 5.3627477945 0.0000 4 65 0.3977977177 5.4123561875 0.0000 1 66 0.3992794311 5.4325160834 0.0000 2 67 0.3992794311 5.4325160834 0.0000 3 68 0.3992794311 5.4325160835 0.0000 4 69 0.4030200089 5.4834096375 0.0000 8 70 0.4030200089 5.4834096375 0.0000 6 71 0.4030200089 5.4834096375 0.0000 7 72 0.4048355488 5.5081115100 0.0000 5 73 0.4057724874 5.5208593092 0.0000 1 74 0.4171053384 5.6750518136 0.0000 6 75 0.4171053385 5.6750518141 0.0000 8 76 0.4171053387 5.6750518169 0.0000 7 77 0.4172403610 5.6768889041 0.0000 3 78 0.4172403610 5.6768889042 0.0000 2 79 0.4172403611 5.6768889055 0.0000 4 80 0.4190829059 5.7019582012 0.0000 1 81 0.4209607479 5.7275077443 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2272657681 -3.0921325875 1.0000 1 2 -0.2122426759 -2.8877314000 1.0000 1 3 -0.2122426759 -2.8877314000 1.0000 1 4 -0.2056143809 -2.7975481435 1.0000 8 5 -0.2056143809 -2.7975481435 1.0000 6 6 -0.2056143809 -2.7975481435 1.0000 7 7 -0.2005876497 -2.7291554443 1.0000 1 8 -0.1983498094 -2.6987078369 1.0000 8 9 -0.1983498094 -2.6987078369 1.0000 6 10 -0.1983498094 -2.6987078369 1.0000 7 11 -0.1952813502 -2.6569589941 1.0000 1 12 -0.1952813502 -2.6569589941 1.0000 1 13 -0.1909579854 -2.5981361576 1.0000 3 14 -0.1909579854 -2.5981361576 1.0000 2 15 -0.1909579854 -2.5981361576 1.0000 4 16 -0.1857498113 -2.5272747822 1.0000 8 17 -0.1857498113 -2.5272747822 1.0000 6 18 -0.1857498113 -2.5272747822 1.0000 7 19 -0.1837795914 -2.5004683640 1.0000 1 20 -0.0410765934 -0.5588799151 0.0000 1 21 -0.0234061055 -0.3184587896 0.0000 7 22 -0.0234061055 -0.3184587896 0.0000 6 23 -0.0234061055 -0.3184587896 0.0000 8 24 0.0007291680 0.0099209136 0.0000 4 25 0.0007291680 0.0099209136 0.0000 2 26 0.0007291680 0.0099209136 0.0000 3 27 0.0045056841 0.0613034367 0.0000 1 28 0.0045056841 0.0613034367 0.0000 1 29 0.0061379534 0.0835117668 0.0000 1 30 0.0134564271 0.1830854561 0.0000 7 31 0.0134564271 0.1830854561 0.0000 6 32 0.0134564271 0.1830854561 0.0000 8 33 0.0171648734 0.2335418341 0.0000 7 34 0.0171648734 0.2335418341 0.0000 6 35 0.0171648734 0.2335418341 0.0000 8 36 0.0222420397 0.3026207444 0.0000 1 37 0.0222420397 0.3026207444 0.0000 1 38 0.0248589759 0.3382262546 0.0000 5 39 0.0251155943 0.3417177531 0.0000 1 40 0.0328416582 0.4468370338 0.0000 4 41 0.0328416582 0.4468370338 0.0000 2 42 0.0328416582 0.4468370338 0.0000 3 43 0.0378138202 0.5144872749 0.0000 7 44 0.0378138202 0.5144872749 0.0000 6 45 0.0378138202 0.5144872749 0.0000 8 46 0.0571609970 0.7777210927 0.0000 1 47 0.0702194335 0.9553915679 0.0000 4 48 0.0702194335 0.9553915679 0.0000 2 49 0.0702194335 0.9553915679 0.0000 3 50 0.0714121699 0.9716197018 0.0000 7 51 0.0714121699 0.9716197018 0.0000 6 52 0.0714121699 0.9716197018 0.0000 8 53 0.0758145557 1.0315176819 0.0000 5 54 0.1032272245 1.4044889709 0.0000 1 55 0.3770335050 5.1298424619 0.0000 1 56 0.3849961723 5.2381809204 0.0000 3 57 0.3849961723 5.2381809204 0.0000 4 58 0.3849961723 5.2381809204 0.0000 2 59 0.3853146007 5.2425133944 0.0000 8 60 0.3853146007 5.2425133944 0.0000 6 61 0.3853146007 5.2425133944 0.0000 7 62 0.3862930133 5.2558254802 0.0000 1 63 0.3885989926 5.2872001731 0.0000 6 64 0.3885989926 5.2872001731 0.0000 7 65 0.3885989926 5.2872001731 0.0000 8 66 0.4082193294 5.5541505526 0.0000 7 67 0.4082193294 5.5541505526 0.0000 6 68 0.4082193295 5.5541505533 0.0000 8 69 0.4083099372 5.5553833433 0.0000 1 70 0.4108011234 5.5892779244 0.0000 3 71 0.4108011234 5.5892779244 0.0000 2 72 0.4108011234 5.5892779245 0.0000 4 73 0.4119452280 5.6048443832 0.0000 1 74 0.4158389983 5.6578222433 0.0000 7 75 0.4158389983 5.6578222435 0.0000 8 76 0.4158389984 5.6578222448 0.0000 6 77 0.4264504257 5.8021992018 0.0000 1 78 0.4305210502 5.8575833048 0.0000 6 79 0.4305210502 5.8575833048 0.0000 7 80 0.4305210503 5.8575833060 0.0000 8 81 0.4345544018 5.9124602797 0.0000 5 Max and min values of charge density [e/bohr^3] 0.1296E+00 0.6477E-04 up Max and min values of charge density [e/bohr^3] 0.1037E+00 0.5302E-06 dn Hartree potential time [sec]: 0.23 Eigenvalue Energy = -10.29880707 [Ry] Hartree Energy = 9.92104631 [Ry] Integral_{Vxc*rho} = -22.66446767 [Ry] Exc = Integral{eps_xc*rho} = -28.98917089 [Ry] Electron-Ion energy = -52.89814922 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02748084 [eV] Total Energy = -51.61644454 [Ry] Energy/atom = -13.00524113 [eV] 0- 3 up SRE of pot. & charge weighted pot = 0.9611513731 0.0143358291 0- 3 dn SRE of pot. & charge weighted pot = 0.8043722948 0.0365679034 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 436 252 253 270 126 363 377 369 total = 2446 Diagonalization time [sec] : 12.91 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 439 244 235 232 158 349 357 367 total = 2381 Diagonalization time [sec] : 12.56 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0918 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2529218738 -3.4412044301 1.0000 1 2 -0.2285042642 -3.1089833173 1.0000 7 3 -0.2285042642 -3.1089833173 1.0000 6 4 -0.2285042642 -3.1089833173 1.0000 8 5 -0.2170772841 -2.9535101118 1.0000 1 6 -0.2127634185 -2.8948165196 1.0000 1 7 -0.2127634185 -2.8948165196 1.0000 1 8 -0.2100357908 -2.8577049618 1.0000 4 9 -0.2100357908 -2.8577049618 1.0000 2 10 -0.2100357908 -2.8577049618 1.0000 3 11 -0.2014332014 -2.7406598510 1.0000 7 12 -0.2014332014 -2.7406598510 1.0000 6 13 -0.2014332014 -2.7406598510 1.0000 8 14 -0.2000565182 -2.7219289753 1.0000 1 15 -0.1996209408 -2.7160025961 1.0000 1 16 -0.1996209408 -2.7160025961 1.0000 1 17 -0.1989597171 -2.7070061186 1.0000 7 18 -0.1989597171 -2.7070061186 1.0000 6 19 -0.1989597171 -2.7070061186 1.0000 8 20 -0.1961073190 -2.6681969614 1.0000 5 21 -0.1894620067 -2.5777821704 1.0000 4 22 -0.1894620067 -2.5777821704 1.0000 2 23 -0.1894620067 -2.5777821704 1.0000 3 24 -0.1892055904 -2.5742934221 1.0000 1 25 -0.1890207586 -2.5717786377 1.0000 7 26 -0.1890207586 -2.5717786377 1.0000 6 27 -0.1890207586 -2.5717786377 1.0000 8 28 -0.1799169819 -2.4479144728 1.0000 4 29 -0.1799169819 -2.4479144728 1.0000 2 30 -0.1799169819 -2.4479144728 1.0000 3 31 -0.1786231785 -2.4303112423 1.0000 5 32 -0.1782334046 -2.4250080557 1.0000 7 33 -0.1782334046 -2.4250080557 1.0000 6 34 -0.1782334046 -2.4250080557 1.0000 8 35 -0.1692772367 -2.3031522275 1.0000 1 36 0.0550054729 0.7483934632 0.0000 1 37 0.0550054729 0.7483934632 0.0000 1 38 0.0628455682 0.8550642322 0.0000 1 39 0.0640712575 0.8717407152 0.0000 8 40 0.0640712575 0.8717407152 0.0000 6 41 0.0640712575 0.8717407152 0.0000 7 42 0.0712115668 0.9688903356 0.0000 1 43 0.0728240262 0.9908291356 0.0000 8 44 0.0728240262 0.9908291356 0.0000 6 45 0.0728240262 0.9908291356 0.0000 7 46 0.0750906452 1.0216682998 0.0000 1 47 0.0750906452 1.0216682999 0.0000 1 48 0.0880385225 1.1978345294 0.0000 3 49 0.0880385225 1.1978345294 0.0000 2 50 0.0880385225 1.1978345294 0.0000 4 51 0.0945916139 1.2869945806 0.0000 8 52 0.0945916139 1.2869945806 0.0000 6 53 0.0945916139 1.2869945806 0.0000 7 54 0.0975958261 1.3278692910 0.0000 1 55 0.3786051232 5.1512255854 0.0000 7 56 0.3786051232 5.1512255854 0.0000 8 57 0.3786051232 5.1512255854 0.0000 6 58 0.3852709535 5.2419195389 0.0000 7 59 0.3852709535 5.2419195389 0.0000 6 60 0.3852709535 5.2419195389 0.0000 8 61 0.3855932270 5.2463043275 0.0000 1 62 0.3912855801 5.3237533454 0.0000 4 63 0.3912855801 5.3237533457 0.0000 2 64 0.3912855801 5.3237533458 0.0000 3 65 0.3918938242 5.3320289938 0.0000 4 66 0.3918938242 5.3320289939 0.0000 3 67 0.3918938242 5.3320289939 0.0000 2 68 0.3993490204 5.4334629023 0.0000 1 69 0.3995107875 5.4356638724 0.0000 7 70 0.3995107875 5.4356638724 0.0000 6 71 0.3995107875 5.4356638724 0.0000 8 72 0.3996618167 5.4377187456 0.0000 1 73 0.3999619333 5.4418020721 0.0000 5 74 0.4233308475 5.7597548453 0.0000 3 75 0.4233308475 5.7597548453 0.0000 2 76 0.4233308475 5.7597548453 0.0000 4 77 0.4283262128 5.8277207862 0.0000 6 78 0.4283262130 5.8277207883 0.0000 8 79 0.4283262130 5.8277207885 0.0000 7 80 0.4317114461 5.8737795935 0.0000 1 81 0.4318058440 5.8750639523 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2667416350 -3.6292333377 1.0000 1 2 -0.2552392973 -3.4727348311 1.0000 1 3 -0.2552392973 -3.4727348311 1.0000 1 4 -0.2496124385 -3.3961769156 1.0000 8 5 -0.2496124385 -3.3961769156 1.0000 6 6 -0.2496124385 -3.3961769156 1.0000 7 7 -0.2461867835 -3.3495681387 1.0000 1 8 -0.2432514816 -3.3096310085 1.0000 8 9 -0.2432514816 -3.3096310085 1.0000 6 10 -0.2432514816 -3.3096310085 1.0000 7 11 -0.2423733795 -3.2976837271 1.0000 1 12 -0.2423733795 -3.2976837271 1.0000 1 13 -0.2367965626 -3.2218066718 1.0000 3 14 -0.2367965626 -3.2218066718 1.0000 2 15 -0.2367965626 -3.2218066718 1.0000 4 16 -0.2340996922 -3.1851135915 1.0000 8 17 -0.2340996922 -3.1851135915 1.0000 6 18 -0.2340996922 -3.1851135915 1.0000 7 19 -0.2327581027 -3.1668601938 1.0000 1 20 -0.0063548061 -0.0864622205 0.0000 1 21 0.0116407087 0.1583811544 0.0000 7 22 0.0116407087 0.1583811544 0.0000 6 23 0.0116407087 0.1583811544 0.0000 8 24 0.0373646805 0.5083763701 0.0000 1 25 0.0380666974 0.5179278719 0.0000 1 26 0.0380666974 0.5179278719 0.0000 1 27 0.0390553321 0.5313790372 0.0000 4 28 0.0390553321 0.5313790372 0.0000 2 29 0.0390553321 0.5313790372 0.0000 3 30 0.0511505643 0.6959443480 0.0000 7 31 0.0511505643 0.6959443480 0.0000 6 32 0.0511505643 0.6959443480 0.0000 8 33 0.0556962788 0.7577924294 0.0000 7 34 0.0556962788 0.7577924294 0.0000 6 35 0.0556962788 0.7577924294 0.0000 8 36 0.0620914173 0.8448034055 0.0000 1 37 0.0620914173 0.8448034055 0.0000 1 38 0.0650179178 0.8846207867 0.0000 1 39 0.0669453205 0.9108446422 0.0000 5 40 0.0754570706 1.0266538118 0.0000 4 41 0.0754570706 1.0266538118 0.0000 2 42 0.0754570706 1.0266538118 0.0000 3 43 0.0817312504 1.1120190470 0.0000 7 44 0.0817312504 1.1120190470 0.0000 6 45 0.0817312504 1.1120190470 0.0000 8 46 0.1063415715 1.4468621536 0.0000 1 47 0.1243145603 1.6913990439 0.0000 7 48 0.1243145603 1.6913990439 0.0000 6 49 0.1243145603 1.6913990439 0.0000 8 50 0.1245860493 1.6950928690 0.0000 4 51 0.1245860493 1.6950928690 0.0000 2 52 0.1245860493 1.6950928690 0.0000 3 53 0.1320481396 1.7966205782 0.0000 5 54 0.1634784372 2.2242549202 0.0000 1 55 0.3683115746 5.0111736223 0.0000 1 56 0.3787728280 5.1535073433 0.0000 8 57 0.3787728280 5.1535073433 0.0000 6 58 0.3787728280 5.1535073433 0.0000 7 59 0.3791391058 5.1584908455 0.0000 3 60 0.3791391058 5.1584908455 0.0000 2 61 0.3791391058 5.1584908455 0.0000 4 62 0.3804608407 5.1764741065 0.0000 1 63 0.3836379825 5.2197016623 0.0000 8 64 0.3836379825 5.2197016623 0.0000 7 65 0.3836379825 5.2197016623 0.0000 6 66 0.4039322160 5.4958209442 0.0000 8 67 0.4039322160 5.4958209442 0.0000 7 68 0.4039322160 5.4958209442 0.0000 6 69 0.4039520515 5.4960908228 0.0000 1 70 0.4067019409 5.5335052671 0.0000 2 71 0.4067019409 5.5335052671 0.0000 4 72 0.4067019409 5.5335052672 0.0000 3 73 0.4104733399 5.5848181682 0.0000 1 74 0.4139163340 5.6316628566 0.0000 8 75 0.4139163340 5.6316628566 0.0000 6 76 0.4139163343 5.6316628612 0.0000 7 77 0.4289915066 5.8367726411 0.0000 8 78 0.4289915068 5.8367726428 0.0000 7 79 0.4289915072 5.8367726480 0.0000 6 80 0.4300102913 5.8506340212 0.0000 1 81 0.4329085817 5.8900675807 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1294E+00 0.5171E-04 up Max and min values of charge density [e/bohr^3] 0.1094E+00 0.1004E-06 dn Hartree potential time [sec]: 0.24 Eigenvalue Energy = -11.58692849 [Ry] Hartree Energy = 10.21536012 [Ry] Integral_{Vxc*rho} = -23.42554883 [Ry] Exc = Integral{eps_xc*rho} = -29.38214395 [Ry] Electron-Ion energy = -53.76077108 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00480404 [eV] Total Energy = -51.63551126 [Ry] Energy/atom = -13.01004517 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1611683985 0.0024667784 0- 4 dn SRE of pot. & charge weighted pot = 0.2465627602 0.0174356319 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 436 242 239 248 129 351 361 370 total = 2376 Number of converged eigen-pairs per representation: 21 8 8 8 4 13 16 13 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 377 0 total = 377 Diagonalization time [sec] : 14.58 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 456 234 249 230 164 349 347 357 total = 2386 Diagonalization time [sec] : 12.58 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0802 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2514647191 -3.4213786749 1.0000 1 2 -0.2273665456 -3.0935037460 1.0000 8 3 -0.2273665456 -3.0935037460 1.0000 7 4 -0.2273665456 -3.0935037460 1.0000 6 5 -0.2162471923 -2.9422160486 1.0000 1 6 -0.2113905758 -2.8761378969 1.0000 1 7 -0.2113905758 -2.8761378969 1.0000 1 8 -0.2092386414 -2.8468591073 1.0000 3 9 -0.2092386414 -2.8468591073 1.0000 2 10 -0.2092386414 -2.8468591073 1.0000 4 11 -0.2006559547 -2.7300847888 1.0000 8 12 -0.2006559547 -2.7300847888 1.0000 7 13 -0.2006559547 -2.7300847888 1.0000 6 14 -0.1985768298 -2.7017966305 1.0000 1 15 -0.1979681400 -2.6935149198 1.0000 8 16 -0.1979681400 -2.6935149198 1.0000 7 17 -0.1979681400 -2.6935149198 1.0000 6 18 -0.1977869511 -2.6910496995 1.0000 1 19 -0.1977869511 -2.6910496995 1.0000 1 20 -0.1955140651 -2.6601252666 1.0000 5 21 -0.1889427789 -2.5707176618 1.0000 3 22 -0.1889427789 -2.5707176618 1.0000 4 23 -0.1889427789 -2.5707176618 1.0000 2 24 -0.1877284501 -2.5541957463 1.0000 8 25 -0.1877284501 -2.5541957463 1.0000 7 26 -0.1877284501 -2.5541957463 1.0000 6 27 -0.1870451000 -2.5448982209 1.0000 1 28 -0.1789773271 -2.4351297168 1.0000 3 29 -0.1789773271 -2.4351297168 1.0000 2 30 -0.1789773271 -2.4351297168 1.0000 4 31 -0.1780129599 -2.4220087299 1.0000 5 32 -0.1768309889 -2.4059270686 1.0000 8 33 -0.1768309889 -2.4059270686 1.0000 7 34 -0.1768309889 -2.4059270686 1.0000 6 35 -0.1676561761 -2.2810964010 1.0000 1 36 0.0497532760 0.6769331224 0.0000 1 37 0.0497532760 0.6769331224 0.0000 1 38 0.0570924476 0.7767884237 0.0000 1 39 0.0584839711 0.7957212145 0.0000 6 40 0.0584839711 0.7957212145 0.0000 8 41 0.0584839711 0.7957212145 0.0000 7 42 0.0654979025 0.8911513624 0.0000 1 43 0.0672384731 0.9148332172 0.0000 6 44 0.0672384731 0.9148332172 0.0000 8 45 0.0672384731 0.9148332172 0.0000 7 46 0.0689708438 0.9384035060 0.0000 1 47 0.0689708438 0.9384035060 0.0000 1 48 0.0820807047 1.1167736524 0.0000 3 49 0.0820807047 1.1167736524 0.0000 4 50 0.0820807047 1.1167736524 0.0000 2 51 0.0880361444 1.1978021729 0.0000 6 52 0.0880361444 1.1978021729 0.0000 8 53 0.0880361444 1.1978021729 0.0000 7 54 0.0907438760 1.2346430286 0.0000 1 55 0.3803089204 5.1744071093 0.0000 7 56 0.3803089204 5.1744071093 0.0000 8 57 0.3803089204 5.1744071093 0.0000 6 58 0.3861421429 5.2537727675 0.0000 7 59 0.3861421429 5.2537727675 0.0000 8 60 0.3861421429 5.2537727675 0.0000 6 61 0.3864569944 5.2580565744 0.0000 1 62 0.3916493583 5.3287028395 0.0000 3 63 0.3916493584 5.3287028403 0.0000 2 64 0.3916493586 5.3287028428 0.0000 4 65 0.3927779915 5.3440587968 0.0000 2 66 0.3927779915 5.3440587969 0.0000 3 67 0.3927779915 5.3440587970 0.0000 4 68 0.3995882304 5.4367175447 0.0000 1 69 0.3998055977 5.4396750012 0.0000 8 70 0.3998055977 5.4396750012 0.0000 7 71 0.3998055977 5.4396750012 0.0000 6 72 0.4002274169 5.4454141887 0.0000 5 73 0.4007703870 5.4528017312 0.0000 1 74 0.4230930777 5.7565197969 0.0000 4 75 0.4230930777 5.7565197969 0.0000 3 76 0.4230930778 5.7565197976 0.0000 2 77 0.4275167178 5.8167069596 0.0000 7 78 0.4275167180 5.8167069611 0.0000 8 79 0.4275167190 5.8167069759 0.0000 6 80 0.4309268909 5.8631050917 0.0000 7 81 0.4309268911 5.8631050953 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2522213462 -3.4316731915 1.0000 1 2 -0.2398010597 -3.2626852578 1.0000 1 3 -0.2398010597 -3.2626852578 1.0000 1 4 -0.2338533501 -3.1817619103 1.0000 6 5 -0.2338533501 -3.1817619103 1.0000 7 6 -0.2338533501 -3.1817619103 1.0000 8 7 -0.2299765130 -3.1290144401 1.0000 1 8 -0.2272031838 -3.0912810788 1.0000 6 9 -0.2272031838 -3.0912810788 1.0000 7 10 -0.2272031838 -3.0912810788 1.0000 8 11 -0.2258521881 -3.0728997013 1.0000 1 12 -0.2258521881 -3.0728997013 1.0000 1 13 -0.2204337650 -2.9991777194 1.0000 4 14 -0.2204337650 -2.9991777194 1.0000 3 15 -0.2204337650 -2.9991777194 1.0000 2 16 -0.2171569029 -2.9545933892 1.0000 6 17 -0.2171569029 -2.9545933892 1.0000 7 18 -0.2171569029 -2.9545933892 1.0000 8 19 -0.2155792126 -2.9331276507 1.0000 1 20 -0.0123983128 -0.1686889642 0.0000 1 21 0.0070440894 0.0958404721 0.0000 8 22 0.0070440894 0.0958404721 0.0000 7 23 0.0070440894 0.0958404721 0.0000 6 24 0.0345830539 0.4705301148 0.0000 2 25 0.0345830539 0.4705301148 0.0000 3 26 0.0345830539 0.4705301148 0.0000 4 27 0.0357070231 0.4858226151 0.0000 1 28 0.0357070231 0.4858226151 0.0000 1 29 0.0357483871 0.4863854047 0.0000 1 30 0.0479188993 0.6519749595 0.0000 8 31 0.0479188993 0.6519749595 0.0000 7 32 0.0479188993 0.6519749595 0.0000 6 33 0.0527057170 0.7171034443 0.0000 8 34 0.0527057170 0.7171034443 0.0000 7 35 0.0527057170 0.7171034443 0.0000 6 36 0.0582019558 0.7918841704 0.0000 1 37 0.0582019558 0.7918841704 0.0000 1 38 0.0611042560 0.8313722862 0.0000 1 39 0.0624597074 0.8498142873 0.0000 5 40 0.0718369546 0.9773992368 0.0000 2 41 0.0718369546 0.9773992368 0.0000 3 42 0.0718369546 0.9773992368 0.0000 4 43 0.0775529953 1.0551705428 0.0000 8 44 0.0775529953 1.0551705428 0.0000 7 45 0.0775529953 1.0551705428 0.0000 6 46 0.0976285480 1.3283144984 0.0000 1 47 0.1143938206 1.5564194447 0.0000 2 48 0.1143938206 1.5564194447 0.0000 3 49 0.1143938206 1.5564194447 0.0000 4 50 0.1147494252 1.5612577288 0.0000 8 51 0.1147494252 1.5612577288 0.0000 7 52 0.1147494252 1.5612577288 0.0000 6 53 0.1209675698 1.6458605615 0.0000 5 54 0.1497724679 2.0377742439 0.0000 1 55 0.3709616371 5.0472298420 0.0000 1 56 0.3806718702 5.1793453315 0.0000 2 57 0.3806718702 5.1793453315 0.0000 4 58 0.3806718702 5.1793453315 0.0000 3 59 0.3807610784 5.1805590809 0.0000 8 60 0.3807610784 5.1805590809 0.0000 6 61 0.3807610784 5.1805590809 0.0000 7 62 0.3821868764 5.1999582033 0.0000 1 63 0.3851046296 5.2396565700 0.0000 7 64 0.3851046296 5.2396565700 0.0000 8 65 0.3851046296 5.2396565700 0.0000 6 66 0.4066844156 5.5332668218 0.0000 7 67 0.4066844156 5.5332668218 0.0000 8 68 0.4066844156 5.5332668218 0.0000 6 69 0.4067141231 5.5336710166 0.0000 1 70 0.4093476347 5.5695020484 0.0000 3 71 0.4093476347 5.5695020484 0.0000 2 72 0.4093476347 5.5695020488 0.0000 4 73 0.4128401627 5.6170206854 0.0000 1 74 0.4162319883 5.6631691870 0.0000 7 75 0.4162319884 5.6631691872 0.0000 6 76 0.4162319884 5.6631691876 0.0000 8 77 0.4306130486 5.8588350170 0.0000 6 78 0.4306130486 5.8588350170 0.0000 7 79 0.4306130487 5.8588350182 0.0000 8 80 0.4308499532 5.8620582931 0.0000 1 81 0.4358812657 5.9305133251 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1296E+00 0.5257E-04 up Max and min values of charge density [e/bohr^3] 0.1073E+00 0.1654E-06 dn Hartree potential time [sec]: 0.23 Eigenvalue Energy = -11.24102375 [Ry] Hartree Energy = 10.12397911 [Ry] Integral_{Vxc*rho} = -23.23319631 [Ry] Exc = Integral{eps_xc*rho} = -29.27739827 [Ry] Electron-Ion energy = -53.48197309 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00025937 [eV] Total Energy = -51.63654065 [Ry] Energy/atom = -13.01030453 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.1716044966 0.0019240252 0- 5 dn SRE of pot. & charge weighted pot = 0.1282439349 0.0042429861 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 13 14 13 total = 88 Number of matrix-vector multiplications: 451 254 245 245 127 381 383 363 total = 2449 Number of converged eigen-pairs per representation: 20 8 8 8 4 13 14 16 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 0 397 total = 397 Diagonalization time [sec] : 15.16 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 443 240 232 236 167 351 360 359 total = 2388 Diagonalization time [sec] : 12.58 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 -0.2532775328 -3.4460434556 1.0000 1 2 -0.2293150648 -3.1200149092 1.0000 8 3 -0.2293150648 -3.1200149092 1.0000 6 4 -0.2293150648 -3.1200149092 1.0000 7 5 -0.2178238051 -2.9636671271 1.0000 1 6 -0.2128439630 -2.8959123916 1.0000 1 7 -0.2128439630 -2.8959123916 1.0000 1 8 -0.2113117888 -2.8750659354 1.0000 3 9 -0.2113117888 -2.8750659354 1.0000 2 10 -0.2113117888 -2.8750659354 1.0000 4 11 -0.2024209122 -2.7540984470 1.0000 8 12 -0.2024209122 -2.7540984470 1.0000 6 13 -0.2024209122 -2.7540984470 1.0000 7 14 -0.2003699070 -2.7261928805 1.0000 1 15 -0.1996444770 -2.7163228246 1.0000 8 16 -0.1996444770 -2.7163228246 1.0000 6 17 -0.1996444770 -2.7163228246 1.0000 7 18 -0.1993416594 -2.7122027491 1.0000 1 19 -0.1993416594 -2.7122027491 1.0000 1 20 -0.1976836627 -2.6896443775 1.0000 5 21 -0.1908305516 -2.5964023194 1.0000 3 22 -0.1908305516 -2.5964023194 1.0000 2 23 -0.1908305516 -2.5964023194 1.0000 4 24 -0.1894409449 -2.5774956080 1.0000 8 25 -0.1894409449 -2.5774956080 1.0000 6 26 -0.1894409449 -2.5774956080 1.0000 7 27 -0.1887620683 -2.5682589490 1.0000 1 28 -0.1810823593 -2.4637703646 1.0000 3 29 -0.1810823593 -2.4637703646 1.0000 2 30 -0.1810823593 -2.4637703646 1.0000 4 31 -0.1802144376 -2.4519615952 1.0000 5 32 -0.1788693610 -2.4336607525 1.0000 8 33 -0.1788693610 -2.4336607525 1.0000 6 34 -0.1788693610 -2.4336607525 1.0000 7 35 -0.1697580079 -2.3096935042 1.0000 1 36 0.0619363229 0.8426932215 0.0000 1 37 0.0619363229 0.8426932215 0.0000 1 38 0.0685355175 0.9324805435 0.0000 1 39 0.0711869762 0.9685557612 0.0000 7 40 0.0711869762 0.9685557612 0.0000 6 41 0.0711869762 0.9685557612 0.0000 8 42 0.0784898463 1.0679171513 0.0000 1 43 0.0810445763 1.1026762962 0.0000 7 44 0.0810445763 1.1026762962 0.0000 6 45 0.0810445763 1.1026762962 0.0000 8 46 0.0820717966 1.1166524495 0.0000 1 47 0.0820717966 1.1166524495 0.0000 1 48 0.0968254545 1.3173877682 0.0000 4 49 0.0968254545 1.3173877682 0.0000 2 50 0.0968254545 1.3173877682 0.0000 3 51 0.1024031322 1.3932765362 0.0000 6 52 0.1024031322 1.3932765362 0.0000 7 53 0.1024031322 1.3932765362 0.0000 8 54 0.1049621943 1.4280946235 0.0000 1 55 0.3787008287 5.1525277349 0.0000 8 56 0.3787008287 5.1525277349 0.0000 6 57 0.3787008287 5.1525277349 0.0000 7 58 0.3851540774 5.2403293458 0.0000 8 59 0.3851540774 5.2403293458 0.0000 7 60 0.3851540774 5.2403293458 0.0000 6 61 0.3853257919 5.2426656595 0.0000 1 62 0.3911134209 5.3214109820 0.0000 4 63 0.3911134209 5.3214109820 0.0000 2 64 0.3911134210 5.3214109830 0.0000 3 65 0.3915965136 5.3279838447 0.0000 2 66 0.3915965136 5.3279838447 0.0000 3 67 0.3915965136 5.3279838447 0.0000 4 68 0.3991747304 5.4310915472 0.0000 8 69 0.3991747304 5.4310915472 0.0000 6 70 0.3991747304 5.4310915472 0.0000 7 71 0.3993271012 5.4331646742 0.0000 5 72 0.3997657681 5.4391330876 0.0000 1 73 0.3998915512 5.4408444680 0.0000 1 74 0.4241770463 5.7712680571 0.0000 4 75 0.4241770463 5.7712680571 0.0000 3 76 0.4241770464 5.7712680574 0.0000 2 77 0.4296245795 5.8453861033 0.0000 8 78 0.4296245795 5.8453861033 0.0000 7 79 0.4296245795 5.8453861033 0.0000 6 80 0.4330225062 5.8916176148 0.0000 8 81 0.4330225064 5.8916176172 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2549409349 -3.4686753718 1.0000 1 2 -0.2427492835 -3.3027982009 1.0000 1 3 -0.2427492835 -3.3027982009 1.0000 1 4 -0.2368673514 -3.2227698094 1.0000 7 5 -0.2368673514 -3.2227698094 1.0000 6 6 -0.2368673514 -3.2227698094 1.0000 8 7 -0.2331134759 -3.1716953310 1.0000 1 8 -0.2302318524 -3.1324885376 1.0000 7 9 -0.2302318524 -3.1324885376 1.0000 6 10 -0.2302318524 -3.1324885376 1.0000 8 11 -0.2291098101 -3.1172222539 1.0000 1 12 -0.2291098101 -3.1172222539 1.0000 1 13 -0.2235175850 -3.0411355582 1.0000 4 14 -0.2235175850 -3.0411355582 1.0000 2 15 -0.2235175850 -3.0411355582 1.0000 3 16 -0.2204822073 -2.9998368164 1.0000 7 17 -0.2204822073 -2.9998368164 1.0000 6 18 -0.2204822073 -2.9998368164 1.0000 8 19 -0.2189561174 -2.9790731419 1.0000 1 20 -0.0080566721 -0.1096174687 0.0000 1 21 0.0120307320 0.1636877337 0.0000 8 22 0.0120307320 0.1636877337 0.0000 6 23 0.0120307320 0.1636877337 0.0000 7 24 0.0403188653 0.5485704171 0.0000 3 25 0.0403188653 0.5485704171 0.0000 2 26 0.0403188653 0.5485704171 0.0000 4 27 0.0413331581 0.5623706829 0.0000 1 28 0.0413567779 0.5626920484 0.0000 1 29 0.0413567779 0.5626920484 0.0000 1 30 0.0541178418 0.7363165322 0.0000 8 31 0.0541178418 0.7363165322 0.0000 6 32 0.0541178418 0.7363165322 0.0000 7 33 0.0591411314 0.8046624062 0.0000 8 34 0.0591411314 0.8046624062 0.0000 6 35 0.0591411314 0.8046624062 0.0000 7 36 0.0643685737 0.8757859398 0.0000 1 37 0.0643685737 0.8757859398 0.0000 1 38 0.0673954509 0.9169690262 0.0000 1 39 0.0690207960 0.9390831462 0.0000 5 40 0.0789399934 1.0740417621 0.0000 3 41 0.0789399934 1.0740417621 0.0000 2 42 0.0789399934 1.0740417621 0.0000 4 43 0.0845823550 1.1508106050 0.0000 8 44 0.0845823550 1.1508106050 0.0000 6 45 0.0845823550 1.1508106050 0.0000 7 46 0.1036482994 1.4102180316 0.0000 1 47 0.1211236597 1.6479842896 0.0000 3 48 0.1211236597 1.6479842896 0.0000 2 49 0.1211236597 1.6479842896 0.0000 4 50 0.1213193598 1.6506469457 0.0000 8 51 0.1213193598 1.6506469457 0.0000 6 52 0.1213193598 1.6506469457 0.0000 7 53 0.1277297321 1.7378651895 0.0000 5 54 0.1560551088 2.1232545987 0.0000 1 55 0.3701388218 5.0360347812 0.0000 1 56 0.3799974804 5.1701697187 0.0000 3 57 0.3799974804 5.1701697187 0.0000 2 58 0.3799974804 5.1701697187 0.0000 4 59 0.3801314767 5.1719928458 0.0000 7 60 0.3801314767 5.1719928458 0.0000 8 61 0.3801314767 5.1719928458 0.0000 6 62 0.3815764631 5.1916530415 0.0000 1 63 0.3845868997 5.2326124405 0.0000 7 64 0.3845868997 5.2326124405 0.0000 6 65 0.3845868997 5.2326124405 0.0000 8 66 0.4069829309 5.5373283610 0.0000 7 67 0.4069829309 5.5373283610 0.0000 6 68 0.4069829309 5.5373283614 0.0000 8 69 0.4070034862 5.5376080329 0.0000 1 70 0.4096001037 5.5729370906 0.0000 2 71 0.4096001037 5.5729370906 0.0000 3 72 0.4096001037 5.5729370907 0.0000 4 73 0.4135618647 5.6268400183 0.0000 1 74 0.4166946683 5.6694643177 0.0000 7 75 0.4166946683 5.6694643177 0.0000 8 76 0.4166946683 5.6694643177 0.0000 6 77 0.4306795709 5.8597401061 0.0000 8 78 0.4306795709 5.8597401062 0.0000 6 79 0.4306795715 5.8597401143 0.0000 7 80 0.4319715479 5.8773184859 0.0000 1 81 0.4350248537 5.9188611541 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1297E+00 0.5101E-04 up Max and min values of charge density [e/bohr^3] 0.1076E+00 0.1450E-06 dn Hartree potential time [sec]: 0.22 Eigenvalue Energy = -11.36503275 [Ry] Hartree Energy = 10.14059408 [Ry] Integral_{Vxc*rho} = -23.28459222 [Ry] Exc = Integral{eps_xc*rho} = -29.30152147 [Ry] Electron-Ion energy = -53.52592415 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00005825 [eV] Total Energy = -51.63677184 [Ry] Energy/atom = -13.01036278 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0181858987 0.0003643268 0- 6 dn SRE of pot. & charge weighted pot = 0.0207300458 0.0010141381 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 13 13 14 total = 88 Number of matrix-vector multiplications: 463 262 248 255 133 395 362 392 total = 2510 Number of converged eigen-pairs per representation: 20 8 8 8 4 16 13 14 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 388 0 0 total = 388 Diagonalization time [sec] : 15.42 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 453 224 242 240 159 358 349 369 total = 2394 Diagonalization time [sec] : 12.72 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0829 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2531495392 -3.4443020010 1.0000 1 2 -0.2291630137 -3.1179461320 1.0000 8 3 -0.2291630137 -3.1179461320 1.0000 6 4 -0.2291630137 -3.1179461320 1.0000 7 5 -0.2176708820 -2.9615864857 1.0000 1 6 -0.2128007194 -2.8953240282 1.0000 1 7 -0.2128007194 -2.8953240282 1.0000 1 8 -0.2111101516 -2.8723225012 1.0000 3 9 -0.2111101516 -2.8723225012 1.0000 2 10 -0.2111101516 -2.8723225012 1.0000 4 11 -0.2022665966 -2.7519988596 1.0000 8 12 -0.2022665966 -2.7519988596 1.0000 6 13 -0.2022665966 -2.7519988596 1.0000 7 14 -0.2002567050 -2.7246526769 1.0000 1 15 -0.1995439308 -2.7149548135 1.0000 8 16 -0.1995439308 -2.7149548135 1.0000 6 17 -0.1995439308 -2.7149548135 1.0000 7 18 -0.1993518337 -2.7123411791 1.0000 1 19 -0.1993518337 -2.7123411791 1.0000 1 20 -0.1974412412 -2.6863460401 1.0000 5 21 -0.1906356128 -2.5937500213 1.0000 3 22 -0.1906356128 -2.5937500213 1.0000 2 23 -0.1906356128 -2.5937500213 1.0000 4 24 -0.1893650997 -2.5764636729 1.0000 8 25 -0.1893650997 -2.5764636729 1.0000 6 26 -0.1893650997 -2.5764636729 1.0000 7 27 -0.1887528289 -2.5681332390 1.0000 1 28 -0.1808863916 -2.4611040667 1.0000 3 29 -0.1808863916 -2.4611040667 1.0000 2 30 -0.1808863916 -2.4611040667 1.0000 4 31 -0.1799601587 -2.4485019272 1.0000 5 32 -0.1787353775 -2.4318377992 1.0000 8 33 -0.1787353775 -2.4318377992 1.0000 6 34 -0.1787353775 -2.4318377992 1.0000 7 35 -0.1696017286 -2.3075671992 1.0000 1 36 0.0626629632 0.8525797450 0.0000 1 37 0.0626629632 0.8525797450 0.0000 1 38 0.0692007048 0.9415309488 0.0000 1 39 0.0719550462 0.9790059672 0.0000 7 40 0.0719550462 0.9790059672 0.0000 8 41 0.0719550462 0.9790059672 0.0000 6 42 0.0792529490 1.0782997729 0.0000 1 43 0.0818939501 1.1142327066 0.0000 7 44 0.0818939501 1.1142327066 0.0000 8 45 0.0818939501 1.1142327066 0.0000 6 46 0.0828445675 1.1271666164 0.0000 1 47 0.0828445675 1.1271666164 0.0000 1 48 0.0977514323 1.3299864373 0.0000 2 49 0.0977514323 1.3299864373 0.0000 4 50 0.0977514323 1.3299864373 0.0000 3 51 0.1032742654 1.4051290001 0.0000 7 52 0.1032742654 1.4051290001 0.0000 8 53 0.1032742654 1.4051290001 0.0000 6 54 0.1057790834 1.4392090533 0.0000 1 55 0.3787885312 5.1537209979 0.0000 8 56 0.3787885312 5.1537209979 0.0000 6 57 0.3787885312 5.1537209979 0.0000 7 58 0.3851710734 5.2405605907 0.0000 8 59 0.3851710734 5.2405605907 0.0000 6 60 0.3851710734 5.2405605907 0.0000 7 61 0.3853253219 5.2426592650 0.0000 1 62 0.3910935131 5.3211401207 0.0000 2 63 0.3910935131 5.3211401207 0.0000 3 64 0.3910935131 5.3211401207 0.0000 4 65 0.3916316583 5.3284620172 0.0000 3 66 0.3916316583 5.3284620172 0.0000 2 67 0.3916316584 5.3284620172 0.0000 4 68 0.3991801943 5.4311658881 0.0000 8 69 0.3991801943 5.4311658881 0.0000 6 70 0.3991801943 5.4311658882 0.0000 7 71 0.3993611086 5.4336273713 0.0000 5 72 0.3996826014 5.4380015387 0.0000 1 73 0.4000149792 5.4425238041 0.0000 1 74 0.4243578095 5.7737274844 0.0000 3 75 0.4243578095 5.7737274845 0.0000 2 76 0.4243578095 5.7737274846 0.0000 4 77 0.4297904193 5.8476424866 0.0000 6 78 0.4297904193 5.8476424867 0.0000 8 79 0.4297904195 5.8476424897 0.0000 7 80 0.4331368295 5.8931730752 0.0000 6 81 0.4331368295 5.8931730753 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2554500013 -3.4756016272 1.0000 1 2 -0.2433069098 -3.3103851540 1.0000 1 3 -0.2433069098 -3.3103851540 1.0000 1 4 -0.2374317577 -3.2304490089 1.0000 7 5 -0.2374317577 -3.2304490089 1.0000 8 6 -0.2374317577 -3.2304490089 1.0000 6 7 -0.2337053019 -3.1797475966 1.0000 1 8 -0.2308253199 -3.1405631370 1.0000 7 9 -0.2308253199 -3.1405631370 1.0000 8 10 -0.2308253199 -3.1405631370 1.0000 6 11 -0.2296842400 -3.1250378325 1.0000 1 12 -0.2296842400 -3.1250378324 1.0000 1 13 -0.2241210842 -3.0493466480 1.0000 4 14 -0.2241210842 -3.0493466480 1.0000 2 15 -0.2241210842 -3.0493466480 1.0000 3 16 -0.2210695663 -3.0078283049 1.0000 7 17 -0.2210695663 -3.0078283049 1.0000 8 18 -0.2210695663 -3.0078283049 1.0000 6 19 -0.2195649501 -2.9873567977 1.0000 1 20 -0.0078440729 -0.1067248875 0.0000 1 21 0.0124359015 0.1692003888 0.0000 8 22 0.0124359015 0.1692003888 0.0000 6 23 0.0124359015 0.1692003888 0.0000 7 24 0.0408938248 0.5563932021 0.0000 3 25 0.0408938248 0.5563932021 0.0000 2 26 0.0408938248 0.5563932021 0.0000 4 27 0.0418612155 0.5695553260 0.0000 1 28 0.0418612155 0.5695553260 0.0000 1 29 0.0419723070 0.5710668152 0.0000 1 30 0.0547782575 0.7453020158 0.0000 8 31 0.0547782575 0.7453020158 0.0000 6 32 0.0547782575 0.7453020158 0.0000 7 33 0.0597774624 0.8133201973 0.0000 8 34 0.0597774624 0.8133201973 0.0000 6 35 0.0597774624 0.8133201973 0.0000 7 36 0.0647184629 0.8805464624 0.0000 1 37 0.0647184629 0.8805464624 0.0000 1 38 0.0679356711 0.9243191541 0.0000 1 39 0.0697454459 0.9489425879 0.0000 5 40 0.0797227163 1.0846913339 0.0000 3 41 0.0797227163 1.0846913339 0.0000 2 42 0.0797227163 1.0846913339 0.0000 4 43 0.0851625997 1.1587052988 0.0000 8 44 0.0851625997 1.1587052988 0.0000 6 45 0.0851625997 1.1587052988 0.0000 7 46 0.1037768034 1.4119664320 0.0000 1 47 0.1214998313 1.6531024051 0.0000 3 48 0.1214998313 1.6531024051 0.0000 2 49 0.1214998313 1.6531024051 0.0000 4 50 0.1215985826 1.6544459953 0.0000 8 51 0.1215985826 1.6544459953 0.0000 6 52 0.1215985826 1.6544459953 0.0000 7 53 0.1281021647 1.7429324326 0.0000 5 54 0.1561008730 2.1238772572 0.0000 1 55 0.3700045982 5.0342085628 0.0000 1 56 0.3799386926 5.1693698642 0.0000 4 57 0.3799386926 5.1693698642 0.0000 2 58 0.3799386926 5.1693698642 0.0000 3 59 0.3800569473 5.1709788137 0.0000 8 60 0.3800569473 5.1709788137 0.0000 6 61 0.3800569473 5.1709788138 0.0000 7 62 0.3814920632 5.1905047131 0.0000 1 63 0.3845254745 5.2317767008 0.0000 7 64 0.3845254745 5.2317767008 0.0000 8 65 0.3845254745 5.2317767008 0.0000 6 66 0.4069747681 5.5372173000 0.0000 1 67 0.4069959985 5.5375061566 0.0000 8 68 0.4069959985 5.5375061566 0.0000 6 69 0.4069959985 5.5375061566 0.0000 7 70 0.4096292874 5.5733341586 0.0000 3 71 0.4096292874 5.5733341586 0.0000 4 72 0.4096292874 5.5733341586 0.0000 2 73 0.4135543424 5.6267376716 0.0000 1 74 0.4166925828 5.6694359434 0.0000 8 75 0.4166925828 5.6694359436 0.0000 6 76 0.4166925829 5.6694359441 0.0000 7 77 0.4306650926 5.8595431174 0.0000 8 78 0.4306650927 5.8595431185 0.0000 7 79 0.4306650928 5.8595431199 0.0000 6 80 0.4319847365 5.8774979274 0.0000 1 81 0.4348912766 5.9170437317 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1296E+00 0.5106E-04 up Max and min values of charge density [e/bohr^3] 0.1076E+00 0.1427E-06 dn Hartree potential time [sec]: 0.23 Eigenvalue Energy = -11.37130245 [Ry] Hartree Energy = 10.14128763 [Ry] Integral_{Vxc*rho} = -23.28730695 [Ry] Exc = Integral{eps_xc*rho} = -29.30275381 [Ry] Electron-Ion energy = -53.52744466 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000136 [eV] Total Energy = -51.63677724 [Ry] Energy/atom = -13.01036414 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0066930144 0.0000648022 0- 7 dn SRE of pot. & charge weighted pot = 0.0063426291 0.0002830264 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 449 245 255 242 133 384 369 370 total = 2447 Diagonalization time [sec] : 12.88 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 440 243 226 240 175 359 367 349 total = 2399 Diagonalization time [sec] : 12.66 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0830 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2531602259 -3.4444474014 1.0000 1 2 -0.2291710376 -3.1180553031 1.0000 8 3 -0.2291710376 -3.1180553031 1.0000 6 4 -0.2291710376 -3.1180553031 1.0000 7 5 -0.2176726018 -2.9616098850 1.0000 1 6 -0.2128273308 -2.8956860971 1.0000 1 7 -0.2128273308 -2.8956860971 1.0000 1 8 -0.2111083521 -2.8722980173 1.0000 3 9 -0.2111083521 -2.8722980173 1.0000 2 10 -0.2111083521 -2.8722980173 1.0000 4 11 -0.2022734888 -2.7520926345 1.0000 8 12 -0.2022734888 -2.7520926345 1.0000 6 13 -0.2022734888 -2.7520926345 1.0000 7 14 -0.2002747975 -2.7248988403 1.0000 1 15 -0.1995612699 -2.7151907263 1.0000 8 16 -0.1995612699 -2.7151907263 1.0000 6 17 -0.1995612699 -2.7151907263 1.0000 7 18 -0.1993953245 -2.7129329058 1.0000 1 19 -0.1993953245 -2.7129329058 1.0000 1 20 -0.1974311798 -2.6862091462 1.0000 5 21 -0.1906345511 -2.5937355757 1.0000 3 22 -0.1906345511 -2.5937355757 1.0000 2 23 -0.1906345511 -2.5937355757 1.0000 4 24 -0.1893900228 -2.5768027722 1.0000 8 25 -0.1893900228 -2.5768027722 1.0000 6 26 -0.1893900228 -2.5768027722 1.0000 7 27 -0.1887959121 -2.5687194202 1.0000 1 28 -0.1808852078 -2.4610879598 1.0000 3 29 -0.1808852078 -2.4610879598 1.0000 2 30 -0.1808852078 -2.4610879598 1.0000 4 31 -0.1799469614 -2.4483223674 1.0000 5 32 -0.1787485554 -2.4320170947 1.0000 8 33 -0.1787485554 -2.4320170947 1.0000 6 34 -0.1787485554 -2.4320170947 1.0000 7 35 -0.1696109261 -2.3076923387 1.0000 1 36 0.0632675120 0.8608051143 0.0000 1 37 0.0632675120 0.8608051143 0.0000 1 38 0.0697544815 0.9490655240 0.0000 1 39 0.0725881196 0.9876194380 0.0000 7 40 0.0725881196 0.9876194380 0.0000 8 41 0.0725881196 0.9876194380 0.0000 6 42 0.0798949087 1.0870341485 0.0000 1 43 0.0825940309 1.1237578652 0.0000 8 44 0.0825940309 1.1237578652 0.0000 7 45 0.0825940309 1.1237578652 0.0000 6 46 0.0834885090 1.1359279560 0.0000 1 47 0.0834885090 1.1359279560 0.0000 1 48 0.0985063896 1.3402582354 0.0000 2 49 0.0985063896 1.3402582354 0.0000 3 50 0.0985063896 1.3402582354 0.0000 4 51 0.1039904876 1.4148737762 0.0000 7 52 0.1039904876 1.4148737762 0.0000 8 53 0.1039904876 1.4148737762 0.0000 6 54 0.1064699732 1.4486091619 0.0000 1 55 0.3787697545 5.1534655255 0.0000 7 56 0.3787697545 5.1534655255 0.0000 8 57 0.3787697545 5.1534655255 0.0000 6 58 0.3851482460 5.2402500051 0.0000 8 59 0.3851482460 5.2402500051 0.0000 6 60 0.3851482460 5.2402500051 0.0000 7 61 0.3852920718 5.2422068704 0.0000 1 62 0.3910709438 5.3208330471 0.0000 2 63 0.3910709439 5.3208330481 0.0000 4 64 0.3910709439 5.3208330487 0.0000 3 65 0.3916083397 5.3281447479 0.0000 3 66 0.3916083397 5.3281447483 0.0000 2 67 0.3916083398 5.3281447498 0.0000 4 68 0.3991626744 5.4309275155 0.0000 8 69 0.3991626744 5.4309275155 0.0000 6 70 0.3991626744 5.4309275155 0.0000 7 71 0.3993436423 5.4333897278 0.0000 5 72 0.3996611439 5.4377095919 0.0000 1 73 0.4000308131 5.4427392369 0.0000 1 74 0.4244518653 5.7750071890 0.0000 2 75 0.4244518653 5.7750071891 0.0000 3 76 0.4244518654 5.7750071900 0.0000 4 77 0.4299120543 5.8492974291 0.0000 6 78 0.4299120544 5.8492974302 0.0000 8 79 0.4299120546 5.8492974330 0.0000 7 80 0.4332406875 5.8945861465 0.0000 6 81 0.4332406877 5.8945861484 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2556684211 -3.4785734040 1.0000 1 2 -0.2435479018 -3.3136640422 1.0000 1 3 -0.2435479018 -3.3136640422 1.0000 1 4 -0.2376763187 -3.2337764565 1.0000 7 5 -0.2376763187 -3.2337764565 1.0000 8 6 -0.2376763187 -3.2337764565 1.0000 6 7 -0.2339552054 -3.1831477341 1.0000 1 8 -0.2310805153 -3.1440352750 1.0000 7 9 -0.2310805153 -3.1440352750 1.0000 8 10 -0.2310805153 -3.1440352750 1.0000 6 11 -0.2299360251 -3.1284635707 1.0000 1 12 -0.2299360251 -3.1284635707 1.0000 1 13 -0.2243806977 -3.0528788971 1.0000 2 14 -0.2243806977 -3.0528788971 1.0000 4 15 -0.2243806977 -3.0528788971 1.0000 3 16 -0.2213269576 -3.0113303198 1.0000 7 17 -0.2213269576 -3.0113303198 1.0000 8 18 -0.2213269576 -3.0113303198 1.0000 6 19 -0.2198251285 -2.9908967339 1.0000 1 20 -0.0076756328 -0.1044331252 0.0000 1 21 0.0127049015 0.1728603490 0.0000 8 22 0.0127049015 0.1728603490 0.0000 6 23 0.0127049015 0.1728603490 0.0000 7 24 0.0412483308 0.5612165394 0.0000 3 25 0.0412483308 0.5612165394 0.0000 2 26 0.0412483308 0.5612165394 0.0000 4 27 0.0422022914 0.5741959369 0.0000 1 28 0.0422022914 0.5741959369 0.0000 1 29 0.0423624081 0.5763744521 0.0000 1 30 0.0551867418 0.7508597716 0.0000 8 31 0.0551867418 0.7508597716 0.0000 6 32 0.0551867418 0.7508597716 0.0000 7 33 0.0601888405 0.8189173261 0.0000 8 34 0.0601888405 0.8189173261 0.0000 6 35 0.0601888405 0.8189173261 0.0000 7 36 0.0650115984 0.8845348061 0.0000 1 37 0.0650115984 0.8845348062 0.0000 1 38 0.0683007874 0.9292868536 0.0000 1 39 0.0701777056 0.9548238273 0.0000 5 40 0.0802022590 1.0912158949 0.0000 3 41 0.0802022590 1.0912158949 0.0000 2 42 0.0802022590 1.0912158949 0.0000 4 43 0.0855647841 1.1641773392 0.0000 8 44 0.0855647841 1.1641773392 0.0000 6 45 0.0855647841 1.1641773392 0.0000 7 46 0.1039594917 1.4144520517 0.0000 1 47 0.1217822315 1.6569446857 0.0000 3 48 0.1217822315 1.6569446857 0.0000 2 49 0.1217822315 1.6569446857 0.0000 4 50 0.1218430587 1.6577722886 0.0000 8 51 0.1218430587 1.6577722886 0.0000 6 52 0.1218430587 1.6577722886 0.0000 7 53 0.1283791604 1.7467011807 0.0000 5 54 0.1562346481 2.1256973754 0.0000 1 55 0.3699448621 5.0333958050 0.0000 1 56 0.3799040424 5.1688984199 0.0000 2 57 0.3799040424 5.1688984199 0.0000 4 58 0.3799040424 5.1688984199 0.0000 3 59 0.3800201936 5.1704787505 0.0000 6 60 0.3800201936 5.1704787505 0.0000 7 61 0.3800201936 5.1704787505 0.0000 8 62 0.3814519774 5.1899593141 0.0000 1 63 0.3844947424 5.2313585657 0.0000 7 64 0.3844947424 5.2313585657 0.0000 6 65 0.3844947424 5.2313585657 0.0000 8 66 0.4069873614 5.5373886421 0.0000 1 67 0.4070238035 5.5378844663 0.0000 7 68 0.4070238035 5.5378844663 0.0000 6 69 0.4070238035 5.5378844663 0.0000 8 70 0.4096595490 5.5737458922 0.0000 4 71 0.4096595490 5.5737458922 0.0000 3 72 0.4096595490 5.5737458922 0.0000 2 73 0.4135840254 5.6271415335 0.0000 1 74 0.4167157653 5.6697513598 0.0000 7 75 0.4167157653 5.6697513599 0.0000 6 76 0.4167157653 5.6697513600 0.0000 8 77 0.4306681972 5.8595853577 0.0000 7 78 0.4306681972 5.8595853578 0.0000 8 79 0.4306681972 5.8595853578 0.0000 6 80 0.4320252185 5.8780487176 0.0000 1 81 0.4348318608 5.9162353313 0.0000 1 Max and min values of charge density [e/bohr^3] 0.1296E+00 0.5103E-04 up Max and min values of charge density [e/bohr^3] 0.1077E+00 0.1416E-06 dn Hartree potential time [sec]: 0.23 Eigenvalue Energy = -11.37646545 [Ry] Hartree Energy = 10.14186096 [Ry] Integral_{Vxc*rho} = -23.28939655 [Ry] Exc = Integral{eps_xc*rho} = -29.30369513 [Ry] Electron-Ion energy = -53.52878741 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000014 [eV] Total Energy = -51.63677779 [Ry] Energy/atom = -13.01036428 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0012416342 0.0000256020 0- 8 dn SRE of pot. & charge weighted pot = 0.0014597767 0.0000186271 Time for self-consistent field [sec] : 269.63 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 -0.006237 0.000000 0.000000 3 -8.124110 0.000000 0.000000 0.006237 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 -0.006237 0.000000 5 8.124110 8.124110 0.000000 -0.006842 -0.006842 0.000000 6 -8.124110 8.124110 0.000000 0.006842 -0.006842 0.000000 7 0.000000 -8.124110 0.000000 0.000000 0.006237 0.000000 8 8.124110 -8.124110 0.000000 -0.006842 0.006842 0.000000 9 -8.124110 -8.124110 0.000000 0.006842 0.006842 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 -0.006237 11 8.124110 0.000000 8.124110 -0.006842 0.000000 -0.006842 12 -8.124110 0.000000 8.124110 0.006842 0.000000 -0.006842 13 0.000000 8.124110 8.124110 0.000000 -0.006842 -0.006842 14 8.124110 8.124110 8.124110 -0.007081 -0.007081 -0.007081 15 -8.124110 8.124110 8.124110 0.007081 -0.007081 -0.007081 16 0.000000 -8.124110 8.124110 0.000000 0.006842 -0.006842 17 8.124110 -8.124110 8.124110 -0.007081 0.007081 -0.007081 18 -8.124110 -8.124110 8.124110 0.007081 0.007081 -0.007081 19 0.000000 0.000000 -8.124110 0.000000 0.000000 0.006237 20 8.124110 0.000000 -8.124110 -0.006842 0.000000 0.006842 21 -8.124110 0.000000 -8.124110 0.006842 0.000000 0.006842 22 0.000000 8.124110 -8.124110 0.000000 -0.006842 0.006842 23 8.124110 8.124110 -8.124110 -0.007081 -0.007081 0.007081 24 -8.124110 8.124110 -8.124110 0.007081 -0.007081 0.007081 25 0.000000 -8.124110 -8.124110 0.000000 0.006842 0.006842 26 8.124110 -8.124110 -8.124110 -0.007081 0.007081 0.007081 27 -8.124110 -8.124110 -8.124110 0.007081 0.007081 0.007081 28 4.062055 4.062055 4.062055 0.007643 0.007643 0.007643 29 -12.186164 4.062055 4.062055 0.000000 0.007593 0.007593 30 -4.062055 4.062055 4.062055 -0.007643 0.007643 0.007643 31 4.062055 -12.186164 4.062055 0.007593 0.000000 0.007593 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 0.007753 33 -4.062055 -12.186164 4.062055 -0.007593 0.000000 0.007593 34 4.062055 -4.062055 4.062055 0.007643 -0.007643 0.007643 35 -12.186164 -4.062055 4.062055 0.000000 -0.007593 0.007593 36 -4.062055 -4.062055 4.062055 -0.007643 -0.007643 0.007643 37 4.062055 4.062055 -12.186164 0.007593 0.007593 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 0.007753 0.000000 39 -4.062055 4.062055 -12.186164 -0.007593 0.007593 0.000000 40 4.062055 -12.186164 -12.186164 0.007753 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 -0.007753 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 0.007593 -0.007593 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 -0.007753 0.000000 45 -4.062055 -4.062055 -12.186164 -0.007593 -0.007593 0.000000 46 4.062055 4.062055 -4.062055 0.007643 0.007643 -0.007643 47 -12.186164 4.062055 -4.062055 0.000000 0.007593 -0.007593 48 -4.062055 4.062055 -4.062055 -0.007643 0.007643 -0.007643 49 4.062055 -12.186164 -4.062055 0.007593 0.000000 -0.007593 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 -0.007753 51 -4.062055 -12.186164 -4.062055 -0.007593 0.000000 -0.007593 52 4.062055 -4.062055 -4.062055 0.007643 -0.007643 -0.007643 53 -12.186164 -4.062055 -4.062055 0.000000 -0.007593 -0.007593 54 -4.062055 -4.062055 -4.062055 -0.007643 -0.007643 -0.007643 Time for movement 0 is [sec]: 270.16 ================================================================= Total CPU time [sec] : 278.22 Wall-clock time [sec] : 278.19 Current date/time: 18-OCT-2006 12:07:05 -0400 UTC =================================================================