================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 12:07:05 -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 0.661404 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= 638 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: ---------------------- 50653 g-vectors are set up in 1330 stars - kmax = 18 18 18 Input grid spacing: 0.661 bohr Final grid spacings: 0.677 0.677 0.677 bohr Number of grid points along each direction: 36 36 36 Setup messages: --------------- The Hamiltonian matrix size is 46656 reduced size is 5832 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 = -18 -18 -18 pbc shift [latt. vect. units] = -0.4861 -0.4861 -0.4861 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 88 Sizes of all non-local blocks 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 Memory usage: ------------- estimated memory usage (no MPI) : 19.81 MB in fft for local potential n = 36 36 36 max and min of potential 0.0850 -1.4839 complex potential: max value: 0.1267E+00 total electrons from atomic density is 54.01155 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.7279E-01 0.1731E-03 up Max and min values of charge density [e/bohr^3] 0.4044E-01 0.1731E-03 dn Hartree potential time [sec]: 0.07 Setup time [sec] : 11.44 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 329 415 414 409 324 429 459 469 total = 3248 Number of converged eigen-pairs per representation: 13 11 13 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 599 0 449 0 0 433 415 414 total = 2310 Number of converged eigen-pairs per representation: 16 11 13 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 559 0 0 0 0 449 438 437 total = 1883 Number of converged eigen-pairs per representation: 20 11 13 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 556 0 0 0 0 0 0 0 total = 556 Number of converged eigen-pairs per representation: 25 11 13 11 11 16 16 16 total = 119 Number of matrix-vector multiplications: 524 0 0 0 0 0 0 0 total = 524 Diagonalization time [sec] : 69.38 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 341 447 394 401 312 468 524 523 total = 3410 Number of converged eigen-pairs per representation: 13 13 11 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 643 379 0 0 0 426 416 426 total = 2290 Number of converged eigen-pairs per representation: 16 13 11 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 464 0 0 0 0 466 428 419 total = 1777 Number of converged eigen-pairs per representation: 20 13 11 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 545 0 0 0 0 0 0 0 total = 545 Number of converged eigen-pairs per representation: 25 13 11 11 11 16 16 16 total = 119 Number of matrix-vector multiplications: 541 0 0 0 0 0 0 0 total = 541 Diagonalization time [sec] : 69.05 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1090 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2350386156 -3.1978883959 1.0000 1 2 -0.2061122866 -2.8043225484 1.0000 6 3 -0.2061122866 -2.8043225484 1.0000 8 4 -0.2061122866 -2.8043225484 1.0000 7 5 -0.2026642119 -2.7574087339 1.0000 1 6 -0.1965803436 -2.6746328388 1.0000 1 7 -0.1965803436 -2.6746328388 1.0000 1 8 -0.1858059251 -2.5280382560 1.0000 2 9 -0.1858059251 -2.5280382560 1.0000 3 10 -0.1858059251 -2.5280382560 1.0000 4 11 -0.1801577707 -2.4511905966 1.0000 6 12 -0.1801577707 -2.4511905966 1.0000 8 13 -0.1801577707 -2.4511905966 1.0000 7 14 -0.1782900221 -2.4257783823 1.0000 1 15 -0.1769154226 -2.4070758568 1.0000 1 16 -0.1769154226 -2.4070758568 1.0000 1 17 -0.1767731592 -2.4051402499 1.0000 6 18 -0.1767731592 -2.4051402499 1.0000 8 19 -0.1767731592 -2.4051402499 1.0000 7 20 -0.1712267657 -2.3296771293 1.0000 5 21 -0.1652812472 -2.2487835933 1.0000 4 22 -0.1652812472 -2.2487835933 1.0000 2 23 -0.1652812472 -2.2487835933 1.0000 3 24 -0.1642586544 -2.2348703995 1.0000 6 25 -0.1642586544 -2.2348703995 1.0000 7 26 -0.1642586544 -2.2348703995 1.0000 8 27 -0.1641558816 -2.2334720943 1.0000 1 28 -0.1546918455 -2.1047063113 1.0000 2 29 -0.1546918455 -2.1047063113 1.0000 4 30 -0.1546918455 -2.1047063113 1.0000 3 31 -0.1535644447 -2.0893671215 1.0000 5 32 -0.1529806996 -2.0814248031 1.0000 6 33 -0.1529806996 -2.0814248031 1.0000 8 34 -0.1529806996 -2.0814248031 1.0000 7 35 -0.1468175810 -1.9975706442 1.0000 1 36 -0.1043921293 -1.4203384331 0.0001 1 37 -0.1043921293 -1.4203384331 0.0001 1 38 -0.1035818057 -1.4093133313 0.0000 1 39 -0.1035622926 -1.4090478401 0.0000 6 40 -0.1035622926 -1.4090478401 0.0000 8 41 -0.1035622926 -1.4090478401 0.0000 7 42 -0.1026687490 -1.3968904652 0.0000 1 43 -0.1026687490 -1.3968904652 0.0000 1 44 -0.1025271940 -1.3949644962 0.0000 8 45 -0.1025271940 -1.3949644962 0.0000 6 46 -0.1025271940 -1.3949644962 0.0000 7 47 -0.0966267665 -1.3146844593 0.0000 2 48 -0.0966267665 -1.3146844593 0.0000 4 49 -0.0966267665 -1.3146844593 0.0000 3 50 -0.0949881146 -1.2923892894 0.0000 6 51 -0.0949881146 -1.2923892894 0.0000 8 52 -0.0949881146 -1.2923892894 0.0000 7 53 -0.0947720675 -1.2894497962 0.0000 1 54 -0.0865451719 -1.1775163005 0.0000 1 55 0.3956708998 5.3834191287 0.0000 6 56 0.3956708998 5.3834191287 0.0000 7 57 0.3956708998 5.3834191287 0.0000 8 58 0.3959123602 5.3867043907 0.0000 6 59 0.3959123602 5.3867043907 0.0000 8 60 0.3959123602 5.3867043907 0.0000 7 61 0.3959364998 5.3870328287 0.0000 1 62 0.3962629745 5.3914747779 0.0000 2 63 0.3962629745 5.3914747779 0.0000 4 64 0.3962629745 5.3914747779 0.0000 3 65 0.3969371542 5.4006475322 0.0000 1 66 0.4044948381 5.5034758688 0.0000 3 67 0.4044948381 5.5034758688 0.0000 4 68 0.4044948381 5.5034758688 0.0000 2 69 0.4055728211 5.5181426894 0.0000 8 70 0.4055728211 5.5181426894 0.0000 6 71 0.4055728211 5.5181426894 0.0000 7 72 0.4070906952 5.5387945804 0.0000 1 73 0.4089451436 5.5640258349 0.0000 5 74 0.4092564800 5.5682618150 0.0000 8 75 0.4092564800 5.5682618150 0.0000 7 76 0.4092564800 5.5682618150 0.0000 6 77 0.4097144282 5.5744925674 0.0000 1 78 0.4123086242 5.6097886793 0.0000 4 79 0.4123086242 5.6097886793 0.0000 2 80 0.4123086242 5.6097886793 0.0000 3 81 0.4131127671 5.6207296864 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1770898931 -2.4094496680 1.0000 1 2 -0.1493479014 -2.0319976774 1.0000 1 3 -0.1493479014 -2.0319976774 1.0000 1 4 -0.1412282701 -1.9215235980 1.0000 8 5 -0.1412282701 -1.9215235980 1.0000 6 6 -0.1412282701 -1.9215235980 1.0000 7 7 -0.1374486777 -1.8700992186 1.0000 1 8 -0.1263852769 -1.7195728003 1.0000 1 9 -0.1263852769 -1.7195728003 1.0000 1 10 -0.1262472614 -1.7176949893 1.0000 8 11 -0.1262472614 -1.7176949893 1.0000 7 12 -0.1262472614 -1.7176949893 1.0000 6 13 -0.1167134521 -1.5879798869 1.0000 3 14 -0.1167134521 -1.5879798869 1.0000 2 15 -0.1167134521 -1.5879798869 1.0000 4 16 -0.1141336591 -1.5528797385 1.0000 8 17 -0.1141336591 -1.5528797385 1.0000 7 18 -0.1141336591 -1.5528797385 1.0000 6 19 -0.1133125268 -1.5417075767 0.9998 1 20 -0.0841625838 -1.1450992821 0.0000 1 21 -0.0649899401 -0.8842401273 0.0000 8 22 -0.0649899401 -0.8842401273 0.0000 6 23 -0.0649899401 -0.8842401273 0.0000 7 24 -0.0441769776 -0.6010631217 0.0000 3 25 -0.0441769776 -0.6010631217 0.0000 2 26 -0.0441769776 -0.6010631217 0.0000 4 27 -0.0250237703 -0.3404684138 0.0000 1 28 -0.0250237703 -0.3404684138 0.0000 1 29 -0.0234626427 -0.3192280244 0.0000 5 30 -0.0213424713 -0.2903813965 0.0000 8 31 -0.0213424713 -0.2903813965 0.0000 6 32 -0.0213424713 -0.2903813965 0.0000 7 33 -0.0211652154 -0.2879696877 0.0000 1 34 -0.0197248307 -0.2683721013 0.0000 1 35 -0.0197248307 -0.2683721013 0.0000 1 36 -0.0195887754 -0.2665209602 0.0000 6 37 -0.0195887754 -0.2665209602 0.0000 8 38 -0.0195887754 -0.2665209602 0.0000 7 39 -0.0146868660 -0.1998265616 0.0000 1 40 -0.0087875463 -0.1195615970 0.0000 3 41 -0.0087875463 -0.1195615970 0.0000 2 42 -0.0087875463 -0.1195615970 0.0000 4 43 -0.0067461142 -0.0917862806 0.0000 6 44 -0.0067461142 -0.0917862806 0.0000 8 45 -0.0067461142 -0.0917862806 0.0000 7 46 -0.0061427129 -0.0835765228 0.0000 1 47 0.0055828059 0.0759585406 0.0000 3 48 0.0055828059 0.0759585406 0.0000 2 49 0.0055828059 0.0759585406 0.0000 4 50 0.0066222650 0.0901012126 0.0000 8 51 0.0066222650 0.0901012126 0.0000 6 52 0.0066222650 0.0901012126 0.0000 7 53 0.0086241647 0.1173386606 0.0000 5 54 0.0297337373 0.4045512825 0.0000 1 55 0.3898722861 5.3045243497 0.0000 1 56 0.3906973146 5.3157495224 0.0000 2 57 0.3906973146 5.3157495224 0.0000 3 58 0.3906973146 5.3157495224 0.0000 4 59 0.3910436800 5.3204621018 0.0000 7 60 0.3910436800 5.3204621018 0.0000 8 61 0.3910436800 5.3204621018 0.0000 6 62 0.3910618263 5.3207089958 0.0000 1 63 0.3913254019 5.3242951528 0.0000 7 64 0.3913254019 5.3242951528 0.0000 8 65 0.3913254019 5.3242951528 0.0000 6 66 0.4179193084 5.6861265256 0.0000 1 67 0.4181497506 5.6892618773 0.0000 6 68 0.4181497506 5.6892618773 0.0000 7 69 0.4181497506 5.6892618773 0.0000 8 70 0.4189146077 5.6996683689 0.0000 2 71 0.4189146077 5.6996683689 0.0000 4 72 0.4189146077 5.6996683689 0.0000 3 73 0.4196337380 5.7094527118 0.0000 1 74 0.4203126474 5.7186898186 0.0000 6 75 0.4203126474 5.7186898186 0.0000 7 76 0.4203126474 5.7186898186 0.0000 8 77 0.4229281171 5.7542753759 0.0000 1 78 0.4255331435 5.7897188433 0.0000 6 79 0.4255331435 5.7897188433 0.0000 7 80 0.4255331435 5.7897188433 0.0000 8 81 0.4268726921 5.8079444739 0.0000 5 Max and min values of charge density [e/bohr^3] 0.8840E-01 0.1131E-03 up Max and min values of charge density [e/bohr^3] 0.7333E-01 0.2342E-04 dn Hartree potential time [sec]: 0.34 Eigenvalue Energy = -8.63121610 [Ry] Hartree Energy = 9.16759432 [Ry] Integral_{Vxc*rho} = -20.26034769 [Ry] Exc = Integral{eps_xc*rho} = -27.65820951 [Ry] Electron-Ion energy = -50.47290720 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.82183490 [eV] Total Energy = -51.17932585 [Ry] Energy/atom = -12.89510503 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.3031304034 0.0301402952 0- 1 dn SRE of pot. & charge weighted pot = 2.0051023152 0.1151017287 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 514 267 271 277 139 413 434 432 total = 2747 Diagonalization time [sec] : 21.09 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 519 271 251 259 177 436 455 446 total = 2814 Diagonalization time [sec] : 21.61 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.1098 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2342044991 -3.1865395738 1.0000 1 2 -0.2072229801 -2.8194344233 1.0000 8 3 -0.2072229801 -2.8194344233 1.0000 7 4 -0.2072229801 -2.8194344233 1.0000 6 5 -0.2016800248 -2.7440180820 1.0000 1 6 -0.1970025821 -2.6803777317 1.0000 1 7 -0.1970025821 -2.6803777317 1.0000 1 8 -0.1878528312 -2.5558880504 1.0000 3 9 -0.1878528312 -2.5558880504 1.0000 4 10 -0.1878528312 -2.5558880504 1.0000 2 11 -0.1824851097 -2.4828559054 1.0000 8 12 -0.1824851097 -2.4828559054 1.0000 7 13 -0.1824851097 -2.4828559054 1.0000 6 14 -0.1801114637 -2.4505605528 1.0000 6 15 -0.1801114637 -2.4505605528 1.0000 8 16 -0.1801114637 -2.4505605528 1.0000 7 17 -0.1792602261 -2.4389787849 1.0000 1 18 -0.1788634960 -2.4335809535 1.0000 1 19 -0.1788634960 -2.4335809535 1.0000 1 20 -0.1735305441 -2.3610218767 1.0000 5 21 -0.1694029120 -2.3048621396 1.0000 3 22 -0.1694029120 -2.3048621396 1.0000 4 23 -0.1694029120 -2.3048621396 1.0000 2 24 -0.1678254312 -2.2833992525 1.0000 6 25 -0.1678254312 -2.2833992525 1.0000 8 26 -0.1678254312 -2.2833992525 1.0000 7 27 -0.1653233489 -2.2493564209 1.0000 1 28 -0.1555248873 -2.1160405117 1.0000 3 29 -0.1555248873 -2.1160405117 1.0000 4 30 -0.1555248873 -2.1160405117 1.0000 2 31 -0.1542573426 -2.0987945518 1.0000 5 32 -0.1531156845 -2.0832613804 1.0000 7 33 -0.1531156845 -2.0832613804 1.0000 8 34 -0.1531156845 -2.0832613804 1.0000 6 35 -0.1441415439 -1.9611610174 1.0000 1 36 -0.0783574347 -1.0661155856 0.0000 1 37 -0.0783574347 -1.0661155856 0.0000 1 38 -0.0748304315 -1.0181278848 0.0000 6 39 -0.0748304315 -1.0181278848 0.0000 8 40 -0.0748304315 -1.0181278848 0.0000 7 41 -0.0742755703 -1.0105785542 0.0000 6 42 -0.0742755703 -1.0105785542 0.0000 8 43 -0.0742755703 -1.0105785542 0.0000 7 44 -0.0701744575 -0.9547796336 0.0000 1 45 -0.0675930713 -0.9196578099 0.0000 1 46 -0.0675930713 -0.9196578099 0.0000 1 47 -0.0668035055 -0.9089151345 0.0000 3 48 -0.0668035055 -0.9089151345 0.0000 4 49 -0.0668035055 -0.9089151345 0.0000 2 50 -0.0616644929 -0.8389947576 0.0000 1 51 -0.0587961389 -0.7999685066 0.0000 6 52 -0.0587961389 -0.7999685066 0.0000 7 53 -0.0587961389 -0.7999685066 0.0000 8 54 -0.0560015410 -0.7619457665 0.0000 1 55 0.3950617733 5.3751314751 0.0000 8 56 0.3950617733 5.3751314757 0.0000 7 57 0.3950617735 5.3751314781 0.0000 6 58 0.3951161087 5.3758707519 0.0000 8 59 0.3951161088 5.3758707528 0.0000 6 60 0.3951161088 5.3758707535 0.0000 7 61 0.3952985776 5.3783533875 0.0000 2 62 0.3952985776 5.3783533875 0.0000 4 63 0.3952985776 5.3783533876 0.0000 3 64 0.3953158251 5.3785880538 0.0000 1 65 0.3959659582 5.3874336346 0.0000 1 66 0.4035120402 5.4901041167 0.0000 4 67 0.4035120402 5.4901041167 0.0000 3 68 0.4035120402 5.4901041167 0.0000 2 69 0.4061878701 5.5265109229 0.0000 8 70 0.4061878701 5.5265109230 0.0000 6 71 0.4061878701 5.5265109231 0.0000 7 72 0.4073399664 5.5421861149 0.0000 5 73 0.4088149804 5.5622548602 0.0000 1 74 0.4111940243 5.5946236561 0.0000 8 75 0.4111940243 5.5946236561 0.0000 7 76 0.4111940243 5.5946236564 0.0000 6 77 0.4121926893 5.6082112924 0.0000 1 78 0.4134219769 5.6249367328 0.0000 2 79 0.4134219769 5.6249367328 0.0000 3 80 0.4134219769 5.6249367328 0.0000 4 81 0.4151685666 5.6487004832 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1967333327 -2.6767143784 1.0000 1 2 -0.1762879061 -2.3985379926 1.0000 1 3 -0.1762879061 -2.3985379926 1.0000 1 4 -0.1687164382 -2.2955221144 1.0000 7 5 -0.1687164382 -2.2955221144 1.0000 8 6 -0.1687164382 -2.2955221144 1.0000 6 7 -0.1619187340 -2.2030339108 1.0000 1 8 -0.1592843883 -2.1671915298 1.0000 7 9 -0.1592843883 -2.1671915298 1.0000 8 10 -0.1592843883 -2.1671915298 1.0000 6 11 -0.1546444938 -2.1040620541 1.0000 1 12 -0.1546444938 -2.1040620541 1.0000 1 13 -0.1508051231 -2.0518243439 1.0000 2 14 -0.1508051231 -2.0518243439 1.0000 4 15 -0.1508051231 -2.0518243439 1.0000 3 16 -0.1435153896 -1.9526416876 1.0000 8 17 -0.1435153896 -1.9526416876 1.0000 7 18 -0.1435153896 -1.9526416876 1.0000 6 19 -0.1409099064 -1.9171920039 1.0000 1 20 -0.0672605982 -0.9151342476 0.0000 1 21 -0.0488543244 -0.6647021668 0.0000 8 22 -0.0488543244 -0.6647021668 0.0000 7 23 -0.0488543244 -0.6647021668 0.0000 6 24 -0.0268006829 -0.3646447316 0.0000 4 25 -0.0268006829 -0.3646447316 0.0000 3 26 -0.0268006829 -0.3646447316 0.0000 2 27 -0.0163600015 -0.2225909089 0.0000 1 28 -0.0163600015 -0.2225909089 0.0000 1 29 -0.0125699353 -0.1710240254 0.0000 1 30 -0.0108255830 -0.1472907176 0.0000 8 31 -0.0108255830 -0.1472907176 0.0000 7 32 -0.0108255830 -0.1472907176 0.0000 6 33 -0.0079391390 -0.1080183378 0.0000 6 34 -0.0079391390 -0.1080183378 0.0000 8 35 -0.0079391390 -0.1080183378 0.0000 7 36 -0.0046547709 -0.0633318817 0.0000 5 37 -0.0045722433 -0.0622090284 0.0000 1 38 -0.0045722433 -0.0622090284 0.0000 1 39 -0.0012207821 -0.0166097168 0.0000 1 40 0.0048785863 0.0663770700 0.0000 3 41 0.0048785863 0.0663770700 0.0000 4 42 0.0048785863 0.0663770700 0.0000 2 43 0.0086910973 0.1182493310 0.0000 8 44 0.0086910973 0.1182493310 0.0000 6 45 0.0086910973 0.1182493310 0.0000 7 46 0.0186172242 0.2533022288 0.0000 1 47 0.0302859232 0.4120642134 0.0000 3 48 0.0302859232 0.4120642134 0.0000 4 49 0.0302859232 0.4120642134 0.0000 2 50 0.0323711317 0.4404351431 0.0000 8 51 0.0323711317 0.4404351431 0.0000 7 52 0.0323711317 0.4404351431 0.0000 6 53 0.0340955022 0.4638965841 0.0000 5 54 0.0568274418 0.7731828081 0.0000 1 55 0.3835980637 5.2191585349 0.0000 1 56 0.3884327599 5.2849384441 0.0000 2 57 0.3884327599 5.2849384441 0.0000 3 58 0.3884327599 5.2849384441 0.0000 4 59 0.3894638512 5.2989672661 0.0000 6 60 0.3894638512 5.2989672661 0.0000 8 61 0.3894638512 5.2989672661 0.0000 7 62 0.3899205607 5.3051811646 0.0000 1 63 0.3913576851 5.3247343922 0.0000 6 64 0.3913576851 5.3247343922 0.0000 7 65 0.3913576851 5.3247343922 0.0000 8 66 0.4134463036 5.6252677170 0.0000 6 67 0.4134463036 5.6252677170 0.0000 8 68 0.4134463036 5.6252677170 0.0000 7 69 0.4138838432 5.6312207935 0.0000 1 70 0.4150039624 5.6464609116 0.0000 2 71 0.4150039624 5.6464609116 0.0000 3 72 0.4150039626 5.6464609137 0.0000 4 73 0.4156017502 5.6545942935 0.0000 1 74 0.4180413519 5.6877870263 0.0000 7 75 0.4180413519 5.6877870263 0.0000 6 76 0.4180413519 5.6877870263 0.0000 8 77 0.4251825750 5.7849490786 0.0000 1 78 0.4290130479 5.8370657277 0.0000 7 79 0.4290130479 5.8370657277 0.0000 6 80 0.4290130479 5.8370657277 0.0000 8 81 0.4292765399 5.8406507469 0.0000 5 Max and min values of charge density [e/bohr^3] 0.8813E-01 0.8547E-04 up Max and min values of charge density [e/bohr^3] 0.7814E-01 0.3115E-05 dn Hartree potential time [sec]: 0.34 Eigenvalue Energy = -9.24314438 [Ry] Hartree Energy = 9.50618555 [Ry] Integral_{Vxc*rho} = -21.51624741 [Ry] Exc = Integral{eps_xc*rho} = -28.36110208 [Ry] Electron-Ion energy = -51.54104810 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.06456814 [eV] Total Energy = -51.43559006 [Ry] Energy/atom = -12.95967317 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3698046120 0.0256319061 0- 2 dn SRE of pot. & charge weighted pot = 1.4190515040 0.0787858517 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 512 280 278 271 145 428 426 428 total = 2768 Diagonalization time [sec] : 21.37 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 516 272 258 258 190 434 432 434 total = 2794 Diagonalization time [sec] : 21.42 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 -0.2400952411 -3.2666878314 1.0000 1 2 -0.2147547981 -2.9219108325 1.0000 8 3 -0.2147547981 -2.9219108325 1.0000 6 4 -0.2147547981 -2.9219108325 1.0000 7 5 -0.2065023536 -2.8096297228 1.0000 1 6 -0.2020917176 -2.7496194910 1.0000 1 7 -0.2020917176 -2.7496194910 1.0000 1 8 -0.1957927251 -2.6639166595 1.0000 2 9 -0.1957927251 -2.6639166595 1.0000 3 10 -0.1957927251 -2.6639166595 1.0000 4 11 -0.1892091446 -2.5743417792 1.0000 8 12 -0.1892091446 -2.5743417792 1.0000 6 13 -0.1892091446 -2.5743417792 1.0000 7 14 -0.1870721177 -2.5452658190 1.0000 1 15 -0.1870721177 -2.5452658190 1.0000 1 16 -0.1869436943 -2.5435185159 1.0000 8 17 -0.1869436943 -2.5435185159 1.0000 7 18 -0.1869436943 -2.5435185159 1.0000 6 19 -0.1867856650 -2.5413684008 1.0000 1 20 -0.1814451787 -2.4687068119 1.0000 5 21 -0.1766134186 -2.4029668513 1.0000 3 22 -0.1766134186 -2.4029668513 1.0000 2 23 -0.1766134186 -2.4029668513 1.0000 4 24 -0.1761101978 -2.3961201287 1.0000 8 25 -0.1761101978 -2.3961201287 1.0000 6 26 -0.1761101978 -2.3961201287 1.0000 7 27 -0.1751550449 -2.3831245100 1.0000 1 28 -0.1645616085 -2.2389923333 1.0000 3 29 -0.1645616085 -2.2389923333 1.0000 2 30 -0.1645616085 -2.2389923333 1.0000 4 31 -0.1631003891 -2.2191112743 1.0000 5 32 -0.1626982964 -2.2136404806 1.0000 8 33 -0.1626982964 -2.2136404806 1.0000 6 34 -0.1626982964 -2.2136404806 1.0000 7 35 -0.1534807653 -2.0882285961 1.0000 1 36 -0.0242251802 -0.3296029570 0.0000 1 37 -0.0242251802 -0.3296029570 0.0000 1 38 -0.0183135826 -0.2491709419 0.0000 6 39 -0.0183135826 -0.2491709419 0.0000 8 40 -0.0183135826 -0.2491709419 0.0000 7 41 -0.0148997252 -0.2027226815 0.0000 6 42 -0.0148997252 -0.2027226815 0.0000 8 43 -0.0148997252 -0.2027226815 0.0000 7 44 -0.0129330839 -0.1759649528 0.0000 1 45 -0.0114905385 -0.1563379693 0.0000 1 46 -0.0094429256 -0.1284785571 0.0000 1 47 -0.0094429256 -0.1284785571 0.0000 1 48 -0.0046555343 -0.0633422683 0.0000 3 49 -0.0046555343 -0.0633422683 0.0000 4 50 -0.0046555343 -0.0633422683 0.0000 2 51 0.0032512893 0.0442363926 0.0000 6 52 0.0032512893 0.0442363926 0.0000 7 53 0.0032512893 0.0442363926 0.0000 8 54 0.0063230385 0.0860299969 0.0000 1 55 0.3901241293 5.3079508784 0.0000 6 56 0.3901241293 5.3079508784 0.0000 7 57 0.3901241293 5.3079508784 0.0000 8 58 0.3917941351 5.3306726434 0.0000 6 59 0.3917941351 5.3306726434 0.0000 8 60 0.3917941351 5.3306726434 0.0000 7 61 0.3924231522 5.3392309248 0.0000 1 62 0.3941468972 5.3626838543 0.0000 3 63 0.3941468972 5.3626838543 0.0000 4 64 0.3941468972 5.3626838544 0.0000 2 65 0.3978456928 5.4130089272 0.0000 1 66 0.3996376014 5.4373892778 0.0000 3 67 0.3996376014 5.4373892778 0.0000 2 68 0.3996376015 5.4373892781 0.0000 4 69 0.4033662623 5.4881206918 0.0000 7 70 0.4033662623 5.4881206918 0.0000 8 71 0.4033662623 5.4881206918 0.0000 6 72 0.4047869349 5.5074500790 0.0000 5 73 0.4062856607 5.5278414419 0.0000 1 74 0.4171229939 5.6752920303 0.0000 8 75 0.4171229942 5.6752920339 0.0000 6 76 0.4171229947 5.6752920411 0.0000 7 77 0.4171740922 5.6759872639 0.0000 3 78 0.4171740922 5.6759872639 0.0000 4 79 0.4171740922 5.6759872642 0.0000 2 80 0.4191847871 5.7033443766 0.0000 1 81 0.4210689156 5.7289794519 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2257245523 -3.0711631134 1.0000 1 2 -0.2104413761 -2.8632232752 1.0000 1 3 -0.2104413761 -2.8632232752 1.0000 1 4 -0.2037706708 -2.7724629931 1.0000 6 5 -0.2037706708 -2.7724629931 1.0000 8 6 -0.2037706708 -2.7724629931 1.0000 7 7 -0.1989660960 -2.7070929095 1.0000 1 8 -0.1963578496 -2.6716056301 1.0000 6 9 -0.1963578496 -2.6716056301 1.0000 8 10 -0.1963578496 -2.6716056301 1.0000 7 11 -0.1934307591 -2.6317802227 1.0000 1 12 -0.1934307591 -2.6317802227 1.0000 1 13 -0.1889013388 -2.5701538351 1.0000 3 14 -0.1889013388 -2.5701538351 1.0000 4 15 -0.1889013388 -2.5701538351 1.0000 2 16 -0.1838392692 -2.5012803282 1.0000 6 17 -0.1838392692 -2.5012803282 1.0000 8 18 -0.1838392692 -2.5012803282 1.0000 7 19 -0.1821090038 -2.4777386833 1.0000 1 20 -0.0416973245 -0.5673254582 0.0000 1 21 -0.0241226664 -0.3282081743 0.0000 8 22 -0.0241226664 -0.3282081743 0.0000 6 23 -0.0241226664 -0.3282081743 0.0000 7 24 -0.0001547800 -0.0021059052 0.0000 3 25 -0.0001547800 -0.0021059052 0.0000 2 26 -0.0001547800 -0.0021059052 0.0000 4 27 0.0039399744 0.0536065037 0.0000 1 28 0.0039399744 0.0536065037 0.0000 1 29 0.0054442917 0.0740739444 0.0000 1 30 0.0126766005 0.1724752915 0.0000 6 31 0.0126766005 0.1724752915 0.0000 8 32 0.0126766005 0.1724752915 0.0000 7 33 0.0164240237 0.2234619822 0.0000 8 34 0.0164240237 0.2234619822 0.0000 6 35 0.0164240237 0.2234619822 0.0000 7 36 0.0215870738 0.2937094088 0.0000 1 37 0.0215870738 0.2937094088 0.0000 1 38 0.0238769614 0.3248651612 0.0000 5 39 0.0243519557 0.3313278394 0.0000 1 40 0.0319554099 0.4347789155 0.0000 4 41 0.0319554099 0.4347789155 0.0000 3 42 0.0319554099 0.4347789155 0.0000 2 43 0.0369974099 0.5033793595 0.0000 8 44 0.0369974099 0.5033793595 0.0000 6 45 0.0369974099 0.5033793595 0.0000 7 46 0.0559786787 0.7616347064 0.0000 1 47 0.0691896289 0.9413802523 0.0000 3 48 0.0691896289 0.9413802523 0.0000 4 49 0.0691896289 0.9413802523 0.0000 2 50 0.0704194370 0.9581127754 0.0000 8 51 0.0704194370 0.9581127754 0.0000 6 52 0.0704194370 0.9581127754 0.0000 7 53 0.0747451107 1.0169670265 0.0000 5 54 0.1016784143 1.3834161689 0.0000 1 55 0.3773019475 5.1334948371 0.0000 1 56 0.3850851581 5.2393916434 0.0000 3 57 0.3850851581 5.2393916434 0.0000 4 58 0.3850851581 5.2393916434 0.0000 2 59 0.3855222689 5.2453388863 0.0000 6 60 0.3855222689 5.2453388863 0.0000 8 61 0.3855222689 5.2453388863 0.0000 7 62 0.3865789907 5.2597164315 0.0000 1 63 0.3888531563 5.2906582737 0.0000 6 64 0.3888531563 5.2906582737 0.0000 8 65 0.3888531563 5.2906582737 0.0000 7 66 0.4086180857 5.5595759501 0.0000 6 67 0.4086180857 5.5595759501 0.0000 8 68 0.4086180857 5.5595759501 0.0000 7 69 0.4088893794 5.5632671183 0.0000 1 70 0.4110376973 5.5924967019 0.0000 2 71 0.4110376973 5.5924967019 0.0000 4 72 0.4110376973 5.5924967019 0.0000 3 73 0.4124842631 5.6121783872 0.0000 1 74 0.4162716784 5.6637092014 0.0000 6 75 0.4162716784 5.6637092014 0.0000 8 76 0.4162716784 5.6637092014 0.0000 7 77 0.4268177408 5.8071968181 0.0000 1 78 0.4305629036 5.8581527542 0.0000 8 79 0.4305629036 5.8581527542 0.0000 6 80 0.4305629037 5.8581527556 0.0000 7 81 0.4343255863 5.9093470627 0.0000 5 Max and min values of charge density [e/bohr^3] 0.8794E-01 0.6675E-04 up Max and min values of charge density [e/bohr^3] 0.8328E-01 0.5701E-06 dn Hartree potential time [sec]: 0.36 Eigenvalue Energy = -10.21809527 [Ry] Hartree Energy = 9.84680147 [Ry] Integral_{Vxc*rho} = -22.53791793 [Ry] Exc = Integral{eps_xc*rho} = -28.91035638 [Ry] Electron-Ion energy = -52.55824797 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02754145 [eV] Total Energy = -51.54489920 [Ry] Energy/atom = -12.98721462 [eV] 0- 3 up SRE of pot. & charge weighted pot = 0.9729633532 0.0146944916 0- 3 dn SRE of pot. & charge weighted pot = 0.8220577733 0.0381121765 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 531 280 278 279 155 479 421 420 total = 2843 Diagonalization time [sec] : 22.13 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 497 262 270 278 180 437 412 408 total = 2744 Diagonalization time [sec] : 21.10 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 -0.2524861475 -3.4352760262 1.0000 1 2 -0.2279153774 -3.1009710418 1.0000 8 3 -0.2279153774 -3.1009710418 1.0000 6 4 -0.2279153774 -3.1009710418 1.0000 7 5 -0.2164273191 -2.9446668181 1.0000 1 6 -0.2122220730 -2.8874510804 1.0000 1 7 -0.2122220730 -2.8874510804 1.0000 1 8 -0.2092719315 -2.8473120459 1.0000 4 9 -0.2092719315 -2.8473120459 1.0000 2 10 -0.2092719315 -2.8473120459 1.0000 3 11 -0.2006139061 -2.7295126836 1.0000 8 12 -0.2006139061 -2.7295126836 1.0000 6 13 -0.2006139061 -2.7295126836 1.0000 7 14 -0.1995550298 -2.7151058241 1.0000 1 15 -0.1991304732 -2.7093293925 1.0000 1 16 -0.1991304732 -2.7093293925 1.0000 1 17 -0.1982374647 -2.6971792975 1.0000 7 18 -0.1982374647 -2.6971792975 1.0000 6 19 -0.1982374647 -2.6971792975 1.0000 8 20 -0.1951816294 -2.6556022134 1.0000 5 21 -0.1888361870 -2.5692673925 1.0000 1 22 -0.1884673935 -2.5642496630 1.0000 2 23 -0.1884673935 -2.5642496630 1.0000 4 24 -0.1884673935 -2.5642496630 1.0000 3 25 -0.1883220361 -2.5622719593 1.0000 7 26 -0.1883220361 -2.5622719593 1.0000 8 27 -0.1883220361 -2.5622719593 1.0000 6 28 -0.1790455673 -2.4360581795 1.0000 2 29 -0.1790455673 -2.4360581795 1.0000 4 30 -0.1790455673 -2.4360581795 1.0000 3 31 -0.1775717558 -2.4160057947 1.0000 5 32 -0.1775139533 -2.4152193464 1.0000 8 33 -0.1775139533 -2.4152193464 1.0000 7 34 -0.1775139533 -2.4152193464 1.0000 6 35 -0.1687142130 -2.2954918393 1.0000 1 36 0.0552809160 0.7521410869 0.0000 1 37 0.0552809160 0.7521410869 0.0000 1 38 0.0635325227 0.8644107980 0.0000 1 39 0.0643754084 0.8758789319 0.0000 6 40 0.0643754084 0.8758789319 0.0000 8 41 0.0643754084 0.8758789319 0.0000 7 42 0.0715851278 0.9739729324 0.0000 1 43 0.0730039653 0.9932773511 0.0000 6 44 0.0730039653 0.9932773511 0.0000 8 45 0.0730039653 0.9932773511 0.0000 7 46 0.0754978089 1.0272080883 0.0000 1 47 0.0754978089 1.0272080883 0.0000 1 48 0.0881885835 1.1998762290 0.0000 3 49 0.0881885835 1.1998762290 0.0000 4 50 0.0881885835 1.1998762290 0.0000 2 51 0.0949487820 1.2918541378 0.0000 6 52 0.0949487820 1.2918541378 0.0000 8 53 0.0949487820 1.2918541378 0.0000 7 54 0.0981163393 1.3349512894 0.0000 1 55 0.3788623507 5.1547253706 0.0000 6 56 0.3788623507 5.1547253706 0.0000 7 57 0.3788623507 5.1547253706 0.0000 8 58 0.3852113742 5.2411089157 0.0000 7 59 0.3852113742 5.2411089157 0.0000 6 60 0.3852113742 5.2411089157 0.0000 8 61 0.3855628399 5.2458908876 0.0000 1 62 0.3911840875 5.3223724580 0.0000 2 63 0.3911840875 5.3223724580 0.0000 4 64 0.3911840879 5.3223724633 0.0000 3 65 0.3919953109 5.3334098005 0.0000 3 66 0.3919953109 5.3334098006 0.0000 4 67 0.3919953109 5.3334098010 0.0000 2 68 0.3995642980 5.4363919259 0.0000 7 69 0.3995642980 5.4363919259 0.0000 6 70 0.3995642980 5.4363919259 0.0000 8 71 0.3996301281 5.4372875976 0.0000 1 72 0.3996857481 5.4380443512 0.0000 5 73 0.3998935081 5.4408710929 0.0000 1 74 0.4231653265 5.7575027996 0.0000 3 75 0.4231653265 5.7575027996 0.0000 4 76 0.4231653266 5.7575028003 0.0000 2 77 0.4284293747 5.8291243858 0.0000 8 78 0.4284293750 5.8291243900 0.0000 7 79 0.4284293751 5.8291243921 0.0000 6 80 0.4319046635 5.8764084709 0.0000 1 81 0.4321492429 5.8797361696 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2667576825 -3.6294516772 1.0000 1 2 -0.2550783706 -3.4705452942 1.0000 1 3 -0.2550783706 -3.4705452942 1.0000 1 4 -0.2494680540 -3.3942124497 1.0000 6 5 -0.2494680540 -3.3942124497 1.0000 8 6 -0.2494680540 -3.3942124497 1.0000 7 7 -0.2466035599 -3.3552387149 1.0000 1 8 -0.2429033962 -3.3048950283 1.0000 6 9 -0.2429033962 -3.3048950283 1.0000 8 10 -0.2429033962 -3.3048950283 1.0000 7 11 -0.2424304064 -3.2984596231 1.0000 1 12 -0.2424304064 -3.2984596231 1.0000 1 13 -0.2364324930 -3.2168532130 1.0000 3 14 -0.2364324930 -3.2168532130 1.0000 4 15 -0.2364324930 -3.2168532130 1.0000 2 16 -0.2341554171 -3.1858717740 1.0000 6 17 -0.2341554171 -3.1858717740 1.0000 8 18 -0.2341554171 -3.1858717740 1.0000 7 19 -0.2332829245 -3.1740008136 1.0000 1 20 -0.0062342747 -0.0848222945 0.0000 1 21 0.0114677619 0.1560280754 0.0000 7 22 0.0114677619 0.1560280754 0.0000 6 23 0.0114677619 0.1560280754 0.0000 8 24 0.0368689418 0.5016314482 0.0000 1 25 0.0381446975 0.5189891256 0.0000 1 26 0.0381446975 0.5189891256 0.0000 1 27 0.0386306426 0.5256007978 0.0000 4 28 0.0386306426 0.5256007978 0.0000 2 29 0.0386306426 0.5256007978 0.0000 3 30 0.0508372185 0.6916810278 0.0000 8 31 0.0508372185 0.6916810278 0.0000 7 32 0.0508372185 0.6916810278 0.0000 6 33 0.0556695759 0.7574291161 0.0000 7 34 0.0556695759 0.7574291161 0.0000 8 35 0.0556695759 0.7574291161 0.0000 6 36 0.0625852806 0.8515228103 0.0000 1 37 0.0625852806 0.8515228103 0.0000 1 38 0.0651651992 0.8866246677 0.0000 1 39 0.0663076927 0.9021692049 0.0000 5 40 0.0751154295 1.0220055109 0.0000 4 41 0.0751154295 1.0220055109 0.0000 2 42 0.0751154295 1.0220055109 0.0000 3 43 0.0818831246 1.1140854167 0.0000 8 44 0.0818831246 1.1140854167 0.0000 7 45 0.0818831246 1.1140854167 0.0000 6 46 0.1071443416 1.4577844829 0.0000 1 47 0.1241206876 1.6887612518 0.0000 8 48 0.1241206876 1.6887612518 0.0000 6 49 0.1241206876 1.6887612518 0.0000 7 50 0.1241400718 1.6890249884 0.0000 2 51 0.1241400718 1.6890249884 0.0000 4 52 0.1241400718 1.6890249884 0.0000 3 53 0.1314529705 1.7885228267 0.0000 5 54 0.1640604846 2.2321741410 0.0000 1 55 0.3684065949 5.0124664488 0.0000 1 56 0.3787847133 5.1536690526 0.0000 6 57 0.3787847133 5.1536690526 0.0000 8 58 0.3787847133 5.1536690526 0.0000 7 59 0.3790877943 5.1577927119 0.0000 4 60 0.3790877943 5.1577927119 0.0000 3 61 0.3790877943 5.1577927119 0.0000 2 62 0.3805930934 5.1782735103 0.0000 1 63 0.3837854815 5.2217085047 0.0000 6 64 0.3837854815 5.2217085047 0.0000 8 65 0.3837854815 5.2217085047 0.0000 7 66 0.4040174782 5.4969810048 0.0000 6 67 0.4040174782 5.4969810048 0.0000 7 68 0.4040174782 5.4969810048 0.0000 8 69 0.4042521925 5.5001744810 0.0000 1 70 0.4066451054 5.5327319753 0.0000 3 71 0.4066451054 5.5327319753 0.0000 4 72 0.4066451054 5.5327319753 0.0000 2 73 0.4109159720 5.5908405316 0.0000 1 74 0.4142635907 5.6363875618 0.0000 6 75 0.4142635907 5.6363875618 0.0000 8 76 0.4142635907 5.6363875618 0.0000 7 77 0.4289804235 5.8366218461 0.0000 7 78 0.4289804235 5.8366218465 0.0000 8 79 0.4289804237 5.8366218486 0.0000 6 80 0.4304275315 5.8563109083 0.0000 1 81 0.4331262184 5.8930287027 0.0000 1 Max and min values of charge density [e/bohr^3] 0.8769E-01 0.5358E-04 up Max and min values of charge density [e/bohr^3] 0.8782E-01 0.9987E-07 dn Hartree potential time [sec]: 0.36 Eigenvalue Energy = -11.56018007 [Ry] Hartree Energy = 10.15679581 [Ry] Integral_{Vxc*rho} = -23.33924435 [Ry] Exc = Integral{eps_xc*rho} = -29.32467867 [Ry] Electron-Ion energy = -53.46589867 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00521760 [eV] Total Energy = -51.56560730 [Ry] Energy/atom = -12.99243222 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1597287895 0.0022687672 0- 4 dn SRE of pot. & charge weighted pot = 0.2529794896 0.0179573059 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 508 271 280 279 138 422 421 411 total = 2730 Diagonalization time [sec] : 21.07 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 510 262 302 309 190 411 414 401 total = 2799 Diagonalization time [sec] : 21.33 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0796 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2507535466 -3.4117026042 1.0000 1 2 -0.2264377736 -3.0808670598 1.0000 6 3 -0.2264377736 -3.0808670598 1.0000 8 4 -0.2264377736 -3.0808670598 1.0000 7 5 -0.2153997222 -2.9306855407 1.0000 1 6 -0.2106952173 -2.8666769870 1.0000 1 7 -0.2106952173 -2.8666769870 1.0000 1 8 -0.2080866082 -2.8311847733 1.0000 3 9 -0.2080866082 -2.8311847733 1.0000 4 10 -0.2080866082 -2.8311847733 1.0000 2 11 -0.1995863184 -2.7155315311 1.0000 6 12 -0.1995863184 -2.7155315311 1.0000 7 13 -0.1995863184 -2.7155315311 1.0000 8 14 -0.1979106374 -2.6927325499 1.0000 1 15 -0.1971987507 -2.6830467624 1.0000 1 16 -0.1971987507 -2.6830467624 1.0000 1 17 -0.1970450796 -2.6809559445 1.0000 6 18 -0.1970450796 -2.6809559445 1.0000 8 19 -0.1970450796 -2.6809559445 1.0000 7 20 -0.1941577927 -2.6416720963 1.0000 5 21 -0.1876738733 -2.5534531858 1.0000 4 22 -0.1876738733 -2.5534531858 1.0000 3 23 -0.1876738733 -2.5534531858 1.0000 2 24 -0.1868546397 -2.5423068568 1.0000 6 25 -0.1868546397 -2.5423068568 1.0000 7 26 -0.1868546397 -2.5423068568 1.0000 8 27 -0.1866559775 -2.5396038993 1.0000 1 28 -0.1776996435 -2.4177458100 1.0000 3 29 -0.1776996435 -2.4177458100 1.0000 4 30 -0.1776996435 -2.4177458100 1.0000 2 31 -0.1765190167 -2.4016824376 1.0000 5 32 -0.1757604730 -2.3913618435 1.0000 6 33 -0.1757604730 -2.3913618435 1.0000 7 34 -0.1757604730 -2.3913618435 1.0000 8 35 -0.1667877313 -2.2692805148 1.0000 1 36 0.0491575010 0.6688271266 0.0000 1 37 0.0491575010 0.6688271266 0.0000 1 38 0.0569961726 0.7754785246 0.0000 1 39 0.0578888728 0.7876244260 0.0000 7 40 0.0578888728 0.7876244260 0.0000 6 41 0.0578888728 0.7876244260 0.0000 8 42 0.0649486484 0.8836783210 0.0000 1 43 0.0664353591 0.9039062089 0.0000 7 44 0.0664353591 0.9039062089 0.0000 6 45 0.0664353591 0.9039062089 0.0000 8 46 0.0684364336 0.9311324278 0.0000 1 47 0.0684364336 0.9311324278 0.0000 1 48 0.0811952660 1.1047265503 0.0000 4 49 0.0811952660 1.1047265503 0.0000 2 50 0.0811952660 1.1047265503 0.0000 3 51 0.0873783700 1.1888526265 0.0000 7 52 0.0873783700 1.1888526265 0.0000 6 53 0.0873783700 1.1888526265 0.0000 8 54 0.0902654848 1.2281341334 0.0000 1 55 0.3806986772 5.1797100628 0.0000 6 56 0.3806986772 5.1797100628 0.0000 7 57 0.3806986772 5.1797100628 0.0000 8 58 0.3861939967 5.2544782802 0.0000 7 59 0.3861939967 5.2544782802 0.0000 6 60 0.3861939967 5.2544782802 0.0000 8 61 0.3865323868 5.2590823477 0.0000 1 62 0.3916081005 5.3281414940 0.0000 4 63 0.3916081005 5.3281414941 0.0000 3 64 0.3916081006 5.3281414957 0.0000 2 65 0.3930263115 5.3474373895 0.0000 3 66 0.3930263115 5.3474373896 0.0000 4 67 0.3930263116 5.3474373899 0.0000 2 68 0.3997474476 5.4388838229 0.0000 1 69 0.3999564053 5.4417268586 0.0000 6 70 0.3999564053 5.4417268586 0.0000 7 71 0.3999564053 5.4417268586 0.0000 8 72 0.4000923003 5.4435758189 0.0000 5 73 0.4011507628 5.4579770489 0.0000 1 74 0.4229366183 5.7543910408 0.0000 2 75 0.4229366183 5.7543910411 0.0000 4 76 0.4229366183 5.7543910416 0.0000 3 77 0.4274957469 5.8164216331 0.0000 8 78 0.4274957470 5.8164216349 0.0000 7 79 0.4274957470 5.8164216350 0.0000 6 80 0.4310880482 5.8652977657 0.0000 1 81 0.4311203608 5.8657374043 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2514980467 -3.4218321234 1.0000 1 2 -0.2388872131 -3.2502516445 1.0000 1 3 -0.2388872131 -3.2502516445 1.0000 1 4 -0.2329333655 -3.1692447850 1.0000 7 5 -0.2329333655 -3.1692447850 1.0000 8 6 -0.2329333655 -3.1692447850 1.0000 6 7 -0.2294779338 -3.1222308723 1.0000 1 8 -0.2261100321 -3.0764078750 1.0000 7 9 -0.2261100321 -3.0764078750 1.0000 8 10 -0.2261100321 -3.0764078750 1.0000 6 11 -0.2250690256 -3.0622441484 1.0000 1 12 -0.2250690256 -3.0622441484 1.0000 1 13 -0.2193068963 -2.9838457695 1.0000 2 14 -0.2193068963 -2.9838457695 1.0000 4 15 -0.2193068963 -2.9838457695 1.0000 3 16 -0.2163517519 -2.9436386653 1.0000 7 17 -0.2163517519 -2.9436386653 1.0000 6 18 -0.2163517519 -2.9436386653 1.0000 8 19 -0.2151474275 -2.9272528687 1.0000 1 20 -0.0126940570 -0.1727128012 0.0000 1 21 0.0065370482 0.0889417706 0.0000 6 22 0.0065370482 0.0889417706 0.0000 8 23 0.0065370482 0.0889417706 0.0000 7 24 0.0338517089 0.4605795809 0.0000 3 25 0.0338517089 0.4605795809 0.0000 4 26 0.0338517089 0.4605795809 0.0000 2 27 0.0350393441 0.4767383080 0.0000 1 28 0.0354131707 0.4818245176 0.0000 1 29 0.0354131707 0.4818245176 0.0000 1 30 0.0472713297 0.6431642579 0.0000 7 31 0.0472713297 0.6431642579 0.0000 6 32 0.0472713297 0.6431642579 0.0000 8 33 0.0522696493 0.7111703941 0.0000 6 34 0.0522696493 0.7111703941 0.0000 8 35 0.0522696493 0.7111703941 0.0000 7 36 0.0580841668 0.7902815564 0.0000 1 37 0.0580841668 0.7902815564 0.0000 1 38 0.0607653124 0.8267606875 0.0000 1 39 0.0615337976 0.8372165428 0.0000 5 40 0.0711128935 0.9675478062 0.0000 4 41 0.0711128935 0.9675478062 0.0000 3 42 0.0711128935 0.9675478062 0.0000 2 43 0.0771486695 1.0496693670 0.0000 6 44 0.0771486695 1.0496693670 0.0000 8 45 0.0771486695 1.0496693670 0.0000 7 46 0.0975559128 1.3273262388 0.0000 1 47 0.1135425499 1.5448372250 0.0000 3 48 0.1135425499 1.5448372250 0.0000 4 49 0.1135425499 1.5448372250 0.0000 2 50 0.1140724161 1.5520464790 0.0000 6 51 0.1140724161 1.5520464790 0.0000 8 52 0.1140724161 1.5520464790 0.0000 7 53 0.1199905652 1.6325676326 0.0000 5 54 0.1492972472 2.0313084861 0.0000 1 55 0.3711554457 5.0498667636 0.0000 1 56 0.3807139194 5.1799174440 0.0000 4 57 0.3807139194 5.1799174440 0.0000 3 58 0.3807139194 5.1799174440 0.0000 2 59 0.3808814785 5.1821972197 0.0000 7 60 0.3808814785 5.1821972197 0.0000 6 61 0.3808814785 5.1821972197 0.0000 8 62 0.3824021869 5.2028876750 0.0000 1 63 0.3853208253 5.2425980851 0.0000 7 64 0.3853208253 5.2425980851 0.0000 6 65 0.3853208253 5.2425980851 0.0000 8 66 0.4068878709 5.5360349942 0.0000 8 67 0.4068878709 5.5360349942 0.0000 7 68 0.4068878709 5.5360349944 0.0000 6 69 0.4070994945 5.5389143029 0.0000 1 70 0.4094131056 5.5703928320 0.0000 4 71 0.4094131056 5.5703928320 0.0000 3 72 0.4094131056 5.5703928320 0.0000 2 73 0.4132857972 5.6230838995 0.0000 1 74 0.4166062508 5.6682613268 0.0000 7 75 0.4166062508 5.6682613268 0.0000 8 76 0.4166062508 5.6682613268 0.0000 6 77 0.4306565322 5.8594266461 0.0000 7 78 0.4306565322 5.8594266462 0.0000 8 79 0.4306565329 5.8594266553 0.0000 6 80 0.4311778943 5.8665201942 0.0000 1 81 0.4362147576 5.9350507490 0.0000 1 Max and min values of charge density [e/bohr^3] 0.8779E-01 0.5448E-04 up Max and min values of charge density [e/bohr^3] 0.8615E-01 0.1670E-06 dn Hartree potential time [sec]: 0.37 Eigenvalue Energy = -11.18954761 [Ry] Hartree Energy = 10.05971432 [Ry] Integral_{Vxc*rho} = -23.13373804 [Ry] Exc = Integral{eps_xc*rho} = -29.21305204 [Ry] Electron-Ion energy = -53.17094124 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00026825 [eV] Total Energy = -51.56667193 [Ry] Energy/atom = -12.99270046 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.1793716182 0.0020373981 0- 5 dn SRE of pot. & charge weighted pot = 0.1357075710 0.0046695769 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 503 286 290 286 152 419 412 437 total = 2785 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 0 442 0 0 total = 442 Diagonalization time [sec] : 25.18 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 497 250 264 269 204 402 410 440 total = 2736 Diagonalization time [sec] : 20.83 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0820 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2526279254 -3.4372050270 1.0000 1 2 -0.2284427460 -3.1081463133 1.0000 8 3 -0.2284427460 -3.1081463133 1.0000 6 4 -0.2284427460 -3.1081463133 1.0000 7 5 -0.2170110084 -2.9526083775 1.0000 1 6 -0.2122054229 -2.8872245435 1.0000 1 7 -0.2122054229 -2.8872245435 1.0000 1 8 -0.2102098691 -2.8600734364 1.0000 3 9 -0.2102098691 -2.8600734364 1.0000 2 10 -0.2102098691 -2.8600734364 1.0000 4 11 -0.2013854980 -2.7400108091 1.0000 8 12 -0.2013854980 -2.7400108091 1.0000 6 13 -0.2013854980 -2.7400108091 1.0000 7 14 -0.1997669889 -2.7179896982 1.0000 1 15 -0.1988339346 -2.7052947468 1.0000 1 16 -0.1988339346 -2.7052947468 1.0000 1 17 -0.1987748067 -2.7044902653 1.0000 8 18 -0.1987748067 -2.7044902653 1.0000 6 19 -0.1987748067 -2.7044902653 1.0000 7 20 -0.1963745248 -2.6718325097 1.0000 5 21 -0.1895940394 -2.5795785807 1.0000 3 22 -0.1895940394 -2.5795785807 1.0000 2 23 -0.1895940394 -2.5795785807 1.0000 4 24 -0.1886290004 -2.5664484530 1.0000 8 25 -0.1886290004 -2.5664484530 1.0000 6 26 -0.1886290004 -2.5664484530 1.0000 7 27 -0.1884546804 -2.5640766912 1.0000 1 28 -0.1798747808 -2.4473402925 1.0000 3 29 -0.1798747808 -2.4473402925 1.0000 2 30 -0.1798747808 -2.4473402925 1.0000 4 31 -0.1787713213 -2.4323268433 1.0000 5 32 -0.1778863515 -2.4202861208 1.0000 8 33 -0.1778863515 -2.4202861208 1.0000 6 34 -0.1778863515 -2.4202861208 1.0000 7 35 -0.1689664927 -2.2989243059 1.0000 1 36 0.0615797638 0.8378419503 0.0000 1 37 0.0615797638 0.8378419503 0.0000 1 38 0.0687187159 0.9349731048 0.0000 1 39 0.0708397466 0.9638314244 0.0000 7 40 0.0708397466 0.9638314244 0.0000 6 41 0.0708397466 0.9638314244 0.0000 8 42 0.0782079238 1.0640813690 0.0000 1 43 0.0804764472 1.0949464447 0.0000 7 44 0.0804764472 1.0949464447 0.0000 6 45 0.0804764472 1.0949464447 0.0000 8 46 0.0818068391 1.1130474916 0.0000 1 47 0.0818068391 1.1130474916 0.0000 1 48 0.0961826430 1.3086418037 0.0000 4 49 0.0961826430 1.3086418037 0.0000 2 50 0.0961826430 1.3086418037 0.0000 3 51 0.1020315775 1.3882212375 0.0000 7 52 0.1020315775 1.3882212375 0.0000 6 53 0.1020315775 1.3882212375 0.0000 8 54 0.1048115252 1.4260446496 0.0000 1 55 0.3790560376 5.1573606358 0.0000 7 56 0.3790560376 5.1573606358 0.0000 6 57 0.3790560376 5.1573606358 0.0000 8 58 0.3851730454 5.2405874218 0.0000 8 59 0.3851730454 5.2405874218 0.0000 6 60 0.3851730454 5.2405874218 0.0000 7 61 0.3853664457 5.2432187868 0.0000 1 62 0.3910601746 5.3206865238 0.0000 2 63 0.3910601746 5.3206865238 0.0000 4 64 0.3910601746 5.3206865238 0.0000 3 65 0.3918155834 5.3309644645 0.0000 2 66 0.3918155834 5.3309644645 0.0000 3 67 0.3918155834 5.3309644650 0.0000 4 68 0.3991768360 5.4311201949 0.0000 5 69 0.3992981781 5.4327711518 0.0000 8 70 0.3992981781 5.4327711519 0.0000 6 71 0.3992981781 5.4327711519 0.0000 7 72 0.3999366952 5.4414586876 0.0000 1 73 0.4002301967 5.4454520107 0.0000 1 74 0.4240029771 5.7688997063 0.0000 2 75 0.4240029771 5.7688997063 0.0000 4 76 0.4240029771 5.7688997065 0.0000 3 77 0.4296121426 5.8452168896 0.0000 6 78 0.4296121426 5.8452168898 0.0000 8 79 0.4296121427 5.8452168907 0.0000 7 80 0.4332496932 5.8947086761 0.0000 6 81 0.4332496934 5.8947086784 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2544282160 -3.4616994213 1.0000 1 2 -0.2420573310 -3.2933836345 1.0000 1 3 -0.2420573310 -3.2933836345 1.0000 1 4 -0.2361749787 -3.2133495252 1.0000 7 5 -0.2361749787 -3.2133495252 1.0000 6 6 -0.2361749787 -3.2133495252 1.0000 8 7 -0.2328616784 -3.1682694241 1.0000 1 8 -0.2293594858 -3.1206192920 1.0000 7 9 -0.2293594858 -3.1206192920 1.0000 6 10 -0.2293594858 -3.1206192920 1.0000 8 11 -0.2285705758 -3.1098855401 1.0000 1 12 -0.2285705758 -3.1098855401 1.0000 1 13 -0.2226166454 -3.0288775546 1.0000 4 14 -0.2226166454 -3.0288775546 1.0000 2 15 -0.2226166454 -3.0288775546 1.0000 3 16 -0.2199271563 -2.9922849037 1.0000 7 17 -0.2199271563 -2.9922849037 1.0000 6 18 -0.2199271563 -2.9922849037 1.0000 8 19 -0.2187896513 -2.9768082377 1.0000 1 20 -0.0082353704 -0.1120488027 0.0000 1 21 0.0116302942 0.1582394572 0.0000 8 22 0.0116302942 0.1582394572 0.0000 6 23 0.0116302942 0.1582394572 0.0000 7 24 0.0396965715 0.5401036128 0.0000 3 25 0.0396965715 0.5401036128 0.0000 2 26 0.0396965715 0.5401036128 0.0000 4 27 0.0406990412 0.5537430146 0.0000 1 28 0.0411729289 0.5601906361 0.0000 1 29 0.0411729289 0.5601906361 0.0000 1 30 0.0535724611 0.7288961907 0.0000 7 31 0.0535724611 0.7288961907 0.0000 8 32 0.0535724611 0.7288961907 0.0000 6 33 0.0588281512 0.8004040593 0.0000 8 34 0.0588281512 0.8004040593 0.0000 6 35 0.0588281512 0.8004040593 0.0000 7 36 0.0643938982 0.8761305006 0.0000 1 37 0.0643938982 0.8761305006 0.0000 1 38 0.0671980664 0.9142834512 0.0000 1 39 0.0682018944 0.9279413345 0.0000 5 40 0.0783294413 1.0657347120 0.0000 3 41 0.0783294413 1.0657347120 0.0000 2 42 0.0783294413 1.0657347120 0.0000 4 43 0.0843190100 1.1472275865 0.0000 8 44 0.0843190100 1.1472275865 0.0000 6 45 0.0843190100 1.1472275865 0.0000 7 46 0.1038001842 1.4122845463 0.0000 1 47 0.1204371791 1.6386441709 0.0000 3 48 0.1204371791 1.6386441709 0.0000 2 49 0.1204371791 1.6386441709 0.0000 4 50 0.1208168867 1.6438103966 0.0000 8 51 0.1208168867 1.6438103966 0.0000 6 52 0.1208168867 1.6438103966 0.0000 7 53 0.1269091206 1.7267001132 0.0000 5 54 0.1558369230 2.1202860076 0.0000 1 55 0.3702981779 5.0382029492 0.0000 1 56 0.3800189971 5.1704624707 0.0000 4 57 0.3800189971 5.1704624707 0.0000 2 58 0.3800189971 5.1704624707 0.0000 3 59 0.3802232820 5.1732419301 0.0000 7 60 0.3802232820 5.1732419301 0.0000 8 61 0.3802232820 5.1732419302 0.0000 6 62 0.3817637575 5.1942013324 0.0000 1 63 0.3847823716 5.2352719911 0.0000 7 64 0.3847823716 5.2352719911 0.0000 8 65 0.3847823716 5.2352719911 0.0000 6 66 0.4071496047 5.5395960919 0.0000 8 67 0.4071496047 5.5395960919 0.0000 7 68 0.4071496048 5.5395960927 0.0000 6 69 0.4073487662 5.5423058426 0.0000 1 70 0.4096319414 5.5733702680 0.0000 4 71 0.4096319414 5.5733702680 0.0000 3 72 0.4096319414 5.5733702682 0.0000 2 73 0.4139871675 5.6326266030 0.0000 1 74 0.4170481698 5.6742739883 0.0000 8 75 0.4170481698 5.6742739883 0.0000 7 76 0.4170481698 5.6742739884 0.0000 6 77 0.4307114261 5.8601735206 0.0000 8 78 0.4307114261 5.8601735206 0.0000 7 79 0.4307114261 5.8601735210 0.0000 6 80 0.4322886958 5.8816335376 0.0000 1 81 0.4353182141 5.9228525580 0.0000 1 Max and min values of charge density [e/bohr^3] 0.8778E-01 0.5309E-04 up Max and min values of charge density [e/bohr^3] 0.8637E-01 0.1458E-06 dn Hartree potential time [sec]: 0.35 Eigenvalue Energy = -11.32001309 [Ry] Hartree Energy = 10.07798287 [Ry] Integral_{Vxc*rho} = -23.18909678 [Ry] Exc = Integral{eps_xc*rho} = -29.23926096 [Ry] Electron-Ion energy = -53.21973560 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00006690 [eV] Total Energy = -51.56693745 [Ry] Energy/atom = -12.99276736 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0220635184 0.0003334704 0- 6 dn SRE of pot. & charge weighted pot = 0.0244122257 0.0011612594 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 516 289 302 289 143 417 393 404 total = 2753 Diagonalization time [sec] : 22.22 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 498 255 263 278 181 404 421 395 total = 2695 Diagonalization time [sec] : 20.49 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0825 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2525614902 -3.4363011232 1.0000 1 2 -0.2283614948 -3.1070408266 1.0000 7 3 -0.2283614948 -3.1070408266 1.0000 6 4 -0.2283614948 -3.1070408266 1.0000 8 5 -0.2169150377 -2.9513026202 1.0000 1 6 -0.2122024988 -2.8871847579 1.0000 1 7 -0.2122024988 -2.8871847579 1.0000 1 8 -0.2100889560 -2.8584283169 1.0000 4 9 -0.2100889560 -2.8584283169 1.0000 2 10 -0.2100889560 -2.8584283169 1.0000 3 11 -0.2012968844 -2.7388051494 1.0000 7 12 -0.2012968844 -2.7388051494 1.0000 8 13 -0.2012968844 -2.7388051494 1.0000 6 14 -0.1997097885 -2.7172114404 1.0000 1 15 -0.1988747861 -2.7058505643 1.0000 1 16 -0.1988747861 -2.7058505643 1.0000 1 17 -0.1987269370 -2.7038389599 1.0000 7 18 -0.1987269370 -2.7038389599 1.0000 6 19 -0.1987269370 -2.7038389599 1.0000 8 20 -0.1962203334 -2.6697346127 1.0000 5 21 -0.1894715071 -2.5779114316 1.0000 4 22 -0.1894715071 -2.5779114316 1.0000 2 23 -0.1894715071 -2.5779114316 1.0000 3 24 -0.1886022151 -2.5660840176 1.0000 7 25 -0.1886022151 -2.5660840176 1.0000 6 26 -0.1886022151 -2.5660840176 1.0000 8 27 -0.1884790650 -2.5644084631 1.0000 1 28 -0.1797561856 -2.4457267101 1.0000 4 29 -0.1797561856 -2.4457267101 1.0000 2 30 -0.1797561856 -2.4457267101 1.0000 3 31 -0.1786067641 -2.4300879112 1.0000 5 32 -0.1778161205 -2.4193305721 1.0000 7 33 -0.1778161205 -2.4193305721 1.0000 8 34 -0.1778161205 -2.4193305721 1.0000 6 35 -0.1688792747 -2.2977376361 1.0000 1 36 0.0626770928 0.8527719895 0.0000 1 37 0.0626770928 0.8527719895 0.0000 1 38 0.0697324636 0.9487659530 0.0000 1 39 0.0719931425 0.9795242989 0.0000 8 40 0.0719931425 0.9795242989 0.0000 7 41 0.0719931425 0.9795242989 0.0000 6 42 0.0793642802 1.0798145241 0.0000 1 43 0.0817438307 1.1121902120 0.0000 8 44 0.0817438307 1.1121902120 0.0000 6 45 0.0817438307 1.1121902120 0.0000 7 46 0.0829783761 1.1289871895 0.0000 1 47 0.0829783761 1.1289871895 0.0000 1 48 0.0975544846 1.3273068070 0.0000 3 49 0.0975544846 1.3273068070 0.0000 2 50 0.0975544846 1.3273068070 0.0000 4 51 0.1033399095 1.4060221405 0.0000 8 52 0.1033399095 1.4060221405 0.0000 7 53 0.1033399095 1.4060221405 0.0000 6 54 0.1060598679 1.4430293504 0.0000 1 55 0.3790905094 5.1578296535 0.0000 7 56 0.3790905094 5.1578296535 0.0000 8 57 0.3790905094 5.1578296535 0.0000 6 58 0.3851582386 5.2403859624 0.0000 6 59 0.3851582386 5.2403859624 0.0000 7 60 0.3851582386 5.2403859624 0.0000 8 61 0.3853302973 5.2427269596 0.0000 1 62 0.3910232256 5.3201838025 0.0000 3 63 0.3910232256 5.3201838026 0.0000 2 64 0.3910232257 5.3201838043 0.0000 4 65 0.3918116293 5.3309106656 0.0000 3 66 0.3918116293 5.3309106658 0.0000 4 67 0.3918116294 5.3309106668 0.0000 2 68 0.3991774827 5.4311289939 0.0000 5 69 0.3992832514 5.4325680621 0.0000 7 70 0.3992832514 5.4325680621 0.0000 6 71 0.3992832514 5.4325680621 0.0000 8 72 0.3998614556 5.4404349921 0.0000 1 73 0.4003262574 5.4467589933 0.0000 1 74 0.4242090742 5.7717038216 0.0000 3 75 0.4242090742 5.7717038216 0.0000 2 76 0.4242090744 5.7717038244 0.0000 4 77 0.4298392477 5.8483068358 0.0000 6 78 0.4298392479 5.8483068387 0.0000 7 79 0.4298392483 5.8483068445 0.0000 8 80 0.4334300234 5.8971622121 0.0000 6 81 0.4334300242 5.8971622235 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2550432518 -3.4700674757 1.0000 1 2 -0.2427267092 -3.3024910603 1.0000 1 3 -0.2427267092 -3.3024910603 1.0000 1 4 -0.2368538588 -3.2225862319 1.0000 8 5 -0.2368538588 -3.2225862319 1.0000 7 6 -0.2368538588 -3.2225862319 1.0000 6 7 -0.2335819376 -3.1780691261 1.0000 1 8 -0.2300669662 -3.1302451283 1.0000 8 9 -0.2300669662 -3.1302451283 1.0000 6 10 -0.2300669662 -3.1302451283 1.0000 7 11 -0.2292704481 -3.1194078627 1.0000 1 12 -0.2292704481 -3.1194078627 1.0000 1 13 -0.2233362721 -3.0386686504 1.0000 3 14 -0.2233362721 -3.0386686504 1.0000 2 15 -0.2233362721 -3.0386686504 1.0000 4 16 -0.2206424336 -3.0020168229 1.0000 8 17 -0.2206424336 -3.0020168229 1.0000 7 18 -0.2206424336 -3.0020168229 1.0000 6 19 -0.2195332358 -2.9869252990 1.0000 1 20 -0.0078743648 -0.1071370322 0.0000 1 21 0.0121940612 0.1659099582 0.0000 7 22 0.0121940612 0.1659099582 0.0000 6 23 0.0121940612 0.1659099582 0.0000 8 24 0.0404450615 0.5502874175 0.0000 4 25 0.0404450615 0.5502874175 0.0000 2 26 0.0404450615 0.5502874175 0.0000 3 27 0.0415004783 0.5646472082 0.0000 1 28 0.0418568857 0.5694964152 0.0000 1 29 0.0418568857 0.5694964152 0.0000 1 30 0.0544196255 0.7404225413 0.0000 7 31 0.0544196255 0.7404225413 0.0000 8 32 0.0544196255 0.7404225413 0.0000 6 33 0.0596638158 0.8117739447 0.0000 7 34 0.0596638158 0.8117739447 0.0000 6 35 0.0596638158 0.8117739447 0.0000 8 36 0.0649533838 0.8837427499 0.0000 1 37 0.0649533838 0.8837427499 0.0000 1 38 0.0679389784 0.9243641517 0.0000 1 39 0.0691186394 0.9404143835 0.0000 5 40 0.0793230284 1.0792532592 0.0000 4 41 0.0793230284 1.0792532592 0.0000 2 42 0.0793230284 1.0792532592 0.0000 3 43 0.0851242988 1.1581841846 0.0000 7 44 0.0851242988 1.1581841846 0.0000 6 45 0.0851242988 1.1581841846 0.0000 8 46 0.1041508684 1.4170558858 0.0000 1 47 0.1210317478 1.6467337536 0.0000 4 48 0.1210317478 1.6467337536 0.0000 2 49 0.1210317478 1.6467337536 0.0000 3 50 0.1213168835 1.6506132540 0.0000 7 51 0.1213168835 1.6506132540 0.0000 8 52 0.1213168835 1.6506132540 0.0000 6 53 0.1274973480 1.7347034175 0.0000 5 54 0.1561078806 2.1239726014 0.0000 1 55 0.3701344405 5.0359751699 0.0000 1 56 0.3799367849 5.1693439075 0.0000 2 57 0.3799367849 5.1693439075 0.0000 4 58 0.3799367849 5.1693439075 0.0000 3 59 0.3801257848 5.1719154031 0.0000 7 60 0.3801257848 5.1719154031 0.0000 6 61 0.3801257848 5.1719154031 0.0000 8 62 0.3816575978 5.1927569448 0.0000 1 63 0.3847022257 5.2341815429 0.0000 7 64 0.3847022257 5.2341815429 0.0000 6 65 0.3847022257 5.2341815429 0.0000 8 66 0.4071648436 5.5398034291 0.0000 7 67 0.4071648436 5.5398034291 0.0000 6 68 0.4071648436 5.5398034291 0.0000 8 69 0.4073244773 5.5419753728 0.0000 1 70 0.4096613713 5.5737706851 0.0000 4 71 0.4096613713 5.5737706851 0.0000 2 72 0.4096613713 5.5737706853 0.0000 3 73 0.4140013867 5.6328200671 0.0000 1 74 0.4170576376 5.6744028058 0.0000 6 75 0.4170576377 5.6744028072 0.0000 8 76 0.4170576378 5.6744028079 0.0000 7 77 0.4306959281 5.8599626581 0.0000 6 78 0.4306959281 5.8599626581 0.0000 7 79 0.4306959281 5.8599626590 0.0000 8 80 0.4323370357 5.8822912397 0.0000 1 81 0.4351537765 5.9206152527 0.0000 1 Max and min values of charge density [e/bohr^3] 0.8778E-01 0.5313E-04 up Max and min values of charge density [e/bohr^3] 0.8642E-01 0.1429E-06 dn Hartree potential time [sec]: 0.36 Eigenvalue Energy = -11.33073856 [Ry] Hartree Energy = 10.07937392 [Ry] Integral_{Vxc*rho} = -23.19373436 [Ry] Exc = Integral{eps_xc*rho} = -29.24143018 [Ry] Electron-Ion energy = -53.22320058 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000187 [eV] Total Energy = -51.56694488 [Ry] Energy/atom = -12.99276923 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0073162974 0.0000687861 0- 7 dn SRE of pot. & charge weighted pot = 0.0068931925 0.0003014909 SPIN UP Number of converged eigen-pairs per representation: 20 8 8 8 4 14 13 13 total = 88 Number of matrix-vector multiplications: 506 279 295 286 151 464 438 421 total = 2840 Diagonalization time [sec] : 23.01 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 501 273 260 267 186 420 413 410 total = 2730 Diagonalization time [sec] : 20.90 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 -0.2525775485 -3.4365196096 1.0000 1 2 -0.2283763436 -3.1072428553 1.0000 6 3 -0.2283763436 -3.1072428553 1.0000 7 4 -0.2283763436 -3.1072428553 1.0000 8 5 -0.2169208634 -2.9513818831 1.0000 1 6 -0.2122323562 -2.8875909918 1.0000 1 7 -0.2122323562 -2.8875909918 1.0000 1 8 -0.2100949117 -2.8585093491 1.0000 4 9 -0.2100949117 -2.8585093491 1.0000 3 10 -0.2100949117 -2.8585093491 1.0000 2 11 -0.2013094859 -2.7389766029 1.0000 8 12 -0.2013094859 -2.7389766029 1.0000 6 13 -0.2013094859 -2.7389766029 1.0000 7 14 -0.1997320682 -2.7175145736 1.0000 1 15 -0.1989199419 -2.7064649461 1.0000 1 16 -0.1989199419 -2.7064649461 1.0000 1 17 -0.1987486174 -2.7041339387 1.0000 6 18 -0.1987486174 -2.7041339387 1.0000 7 19 -0.1987486174 -2.7041339387 1.0000 8 20 -0.1962185803 -2.6697107602 1.0000 5 21 -0.1894765509 -2.5779800567 1.0000 3 22 -0.1894765509 -2.5779800567 1.0000 4 23 -0.1894765509 -2.5779800567 1.0000 2 24 -0.1886309120 -2.5664744626 1.0000 6 25 -0.1886309120 -2.5664744626 1.0000 7 26 -0.1886309120 -2.5664744626 1.0000 8 27 -0.1885230476 -2.5650068814 1.0000 1 28 -0.1797621240 -2.4458075068 1.0000 4 29 -0.1797621240 -2.4458075068 1.0000 3 30 -0.1797621240 -2.4458075068 1.0000 2 31 -0.1786018963 -2.4300216811 1.0000 5 32 -0.1778345943 -2.4195819226 1.0000 6 33 -0.1778345943 -2.4195819226 1.0000 7 34 -0.1778345943 -2.4195819226 1.0000 8 35 -0.1688938890 -2.2979364755 1.0000 1 36 0.0633534988 0.8619750345 0.0000 1 37 0.0633534988 0.8619750345 0.0000 1 38 0.0703540309 0.9572228731 0.0000 1 39 0.0727008875 0.9891537345 0.0000 8 40 0.0727008875 0.9891537345 0.0000 7 41 0.0727008875 0.9891537345 0.0000 6 42 0.0800818719 1.0895779323 0.0000 1 43 0.0825246284 1.1228135885 0.0000 7 44 0.0825246284 1.1228135885 0.0000 8 45 0.0825246284 1.1228135885 0.0000 6 46 0.0836987845 1.1387889217 0.0000 1 47 0.0836987845 1.1387889217 0.0000 1 48 0.0983957987 1.3387535578 0.0000 2 49 0.0983957987 1.3387535578 0.0000 3 50 0.0983957987 1.3387535578 0.0000 4 51 0.1041406096 1.4169163061 0.0000 8 52 0.1041406096 1.4169163061 0.0000 7 53 0.1041406096 1.4169163061 0.0000 6 54 0.1068333320 1.4535529485 0.0000 1 55 0.3790670470 5.1575104275 0.0000 6 56 0.3790670470 5.1575104275 0.0000 8 57 0.3790670470 5.1575104275 0.0000 7 58 0.3851313883 5.2400206427 0.0000 6 59 0.3851313883 5.2400206427 0.0000 7 60 0.3851313883 5.2400206427 0.0000 8 61 0.3852920413 5.2422064562 0.0000 1 62 0.3909978269 5.3198382332 0.0000 4 63 0.3909978269 5.3198382332 0.0000 3 64 0.3909978269 5.3198382333 0.0000 2 65 0.3917837260 5.3305310191 0.0000 2 66 0.3917837260 5.3305310192 0.0000 4 67 0.3917837267 5.3305310286 0.0000 3 68 0.3991556653 5.4308321504 0.0000 5 69 0.3992628257 5.4322901536 0.0000 7 70 0.3992628257 5.4322901536 0.0000 6 71 0.3992628257 5.4322901536 0.0000 8 72 0.3998391417 5.4401313942 0.0000 1 73 0.4003422661 5.4469768046 0.0000 1 74 0.4243099619 5.7730764801 0.0000 2 75 0.4243099619 5.7730764801 0.0000 4 76 0.4243099619 5.7730764801 0.0000 3 77 0.4299727829 5.8501236893 0.0000 6 78 0.4299727829 5.8501236894 0.0000 7 79 0.4299727830 5.8501236907 0.0000 8 80 0.4335463177 5.8987444887 0.0000 6 81 0.4335463177 5.8987444889 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2552846024 -3.4733512440 1.0000 1 2 -0.2429919598 -3.3061000073 1.0000 1 3 -0.2429919598 -3.3061000073 1.0000 1 4 -0.2371231318 -3.2262499070 1.0000 8 5 -0.2371231318 -3.2262499070 1.0000 7 6 -0.2371231318 -3.2262499070 1.0000 6 7 -0.2338608914 -3.1818645160 1.0000 1 8 -0.2303470989 -3.1340565582 1.0000 7 9 -0.2303470989 -3.1340565582 1.0000 8 10 -0.2303470989 -3.1340565582 1.0000 6 11 -0.2295491631 -3.1232000035 1.0000 1 12 -0.2295491631 -3.1232000035 1.0000 1 13 -0.2236212362 -3.0425458158 1.0000 2 14 -0.2236212362 -3.0425458158 1.0000 3 15 -0.2236212362 -3.0425458158 1.0000 4 16 -0.2209272035 -3.0058913452 1.0000 8 17 -0.2209272035 -3.0058913452 1.0000 7 18 -0.2209272035 -3.0058913452 1.0000 6 19 -0.2198235549 -2.9908753234 1.0000 1 20 -0.0076807037 -0.1045021187 0.0000 1 21 0.0124954865 0.1700110899 0.0000 6 22 0.0124954865 0.1700110899 0.0000 7 23 0.0124954865 0.1700110899 0.0000 8 24 0.0408382855 0.5556375443 0.0000 4 25 0.0408382855 0.5556375443 0.0000 3 26 0.0408382855 0.5556375443 0.0000 2 27 0.0419314212 0.5705105303 0.0000 1 28 0.0422388632 0.5746935245 0.0000 1 29 0.0422388632 0.5746935245 0.0000 1 30 0.0548725655 0.7465851516 0.0000 8 31 0.0548725655 0.7465851516 0.0000 6 32 0.0548725655 0.7465851516 0.0000 7 33 0.0601215997 0.8180024605 0.0000 6 34 0.0601215997 0.8180024605 0.0000 7 35 0.0601215997 0.8180024605 0.0000 8 36 0.0652872900 0.8882858100 0.0000 1 37 0.0652872900 0.8882858101 0.0000 1 38 0.0683480732 0.9299302150 0.0000 1 39 0.0695957694 0.9469061194 0.0000 5 40 0.0798528861 1.0864623971 0.0000 3 41 0.0798528861 1.0864623971 0.0000 4 42 0.0798528861 1.0864623971 0.0000 2 43 0.0855746487 1.1643115553 0.0000 6 44 0.0855746487 1.1643115553 0.0000 7 45 0.0855746487 1.1643115553 0.0000 8 46 0.1043691047 1.4200251650 0.0000 1 47 0.1213518499 1.6510889999 0.0000 4 48 0.1213518499 1.6510889999 0.0000 3 49 0.1213518499 1.6510889999 0.0000 2 50 0.1215978747 1.6544363636 0.0000 6 51 0.1215978747 1.6544363636 0.0000 8 52 0.1215978747 1.6544363636 0.0000 7 53 0.1278100258 1.7389576486 0.0000 5 54 0.1562700018 2.1261783903 0.0000 1 55 0.3700677168 5.0350673408 0.0000 1 56 0.3798978488 5.1688141518 0.0000 3 57 0.3798978488 5.1688141518 0.0000 4 58 0.3798978488 5.1688141518 0.0000 2 59 0.3800845161 5.1713539094 0.0000 7 60 0.3800845161 5.1713539094 0.0000 6 61 0.3800845161 5.1713539094 0.0000 8 62 0.3816126259 5.1921450652 0.0000 1 63 0.3846675993 5.2337104232 0.0000 8 64 0.3846675993 5.2337104232 0.0000 7 65 0.3846675993 5.2337104232 0.0000 6 66 0.4071944012 5.5402055841 0.0000 7 67 0.4071944012 5.5402055841 0.0000 6 68 0.4071944012 5.5402055841 0.0000 8 69 0.4073380143 5.5421595544 0.0000 1 70 0.4096935288 5.5742082141 0.0000 3 71 0.4096935288 5.5742082141 0.0000 4 72 0.4096935289 5.5742082153 0.0000 2 73 0.4140354567 5.6332836174 0.0000 1 74 0.4170835543 5.6747554229 0.0000 7 75 0.4170835543 5.6747554229 0.0000 8 76 0.4170835543 5.6747554232 0.0000 6 77 0.4306993011 5.8600085512 0.0000 6 78 0.4306993011 5.8600085513 0.0000 7 79 0.4306993011 5.8600085513 0.0000 8 80 0.4323827580 5.8829133281 0.0000 1 81 0.4350874443 5.9197127494 0.0000 1 Max and min values of charge density [e/bohr^3] 0.8778E-01 0.5312E-04 up Max and min values of charge density [e/bohr^3] 0.8644E-01 0.1417E-06 dn Hartree potential time [sec]: 0.36 Eigenvalue Energy = -11.33658041 [Ry] Hartree Energy = 10.08003390 [Ry] Integral_{Vxc*rho} = -23.19610767 [Ry] Exc = Integral{eps_xc*rho} = -29.24250379 [Ry] Electron-Ion energy = -53.22476738 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000016 [eV] Total Energy = -51.56694551 [Ry] Energy/atom = -12.99276939 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0014888264 0.0000260443 0- 8 dn SRE of pot. & charge weighted pot = 0.0016699578 0.0000264576 Time for self-consistent field [sec] : 445.11 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 0.001738 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.001738 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.001738 0.000000 5 8.124110 8.124110 0.000000 0.000869 0.000869 0.000000 6 -8.124110 8.124110 0.000000 -0.000869 0.000869 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.001738 0.000000 8 8.124110 -8.124110 0.000000 0.000869 -0.000869 0.000000 9 -8.124110 -8.124110 0.000000 -0.000869 -0.000869 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.001738 11 8.124110 0.000000 8.124110 0.000869 0.000000 0.000869 12 -8.124110 0.000000 8.124110 -0.000869 0.000000 0.000869 13 0.000000 8.124110 8.124110 0.000000 0.000869 0.000869 14 8.124110 8.124110 8.124110 0.000399 0.000399 0.000399 15 -8.124110 8.124110 8.124110 -0.000399 0.000399 0.000399 16 0.000000 -8.124110 8.124110 0.000000 -0.000869 0.000869 17 8.124110 -8.124110 8.124110 0.000399 -0.000399 0.000399 18 -8.124110 -8.124110 8.124110 -0.000399 -0.000399 0.000399 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.001738 20 8.124110 0.000000 -8.124110 0.000869 0.000000 -0.000869 21 -8.124110 0.000000 -8.124110 -0.000869 0.000000 -0.000869 22 0.000000 8.124110 -8.124110 0.000000 0.000869 -0.000869 23 8.124110 8.124110 -8.124110 0.000399 0.000399 -0.000399 24 -8.124110 8.124110 -8.124110 -0.000399 0.000399 -0.000399 25 0.000000 -8.124110 -8.124110 0.000000 -0.000869 -0.000869 26 8.124110 -8.124110 -8.124110 0.000399 -0.000399 -0.000399 27 -8.124110 -8.124110 -8.124110 -0.000399 -0.000399 -0.000399 28 4.062055 4.062055 4.062055 0.000091 0.000091 0.000091 29 -12.186164 4.062055 4.062055 0.000000 -0.000079 -0.000079 30 -4.062055 4.062055 4.062055 -0.000091 0.000091 0.000091 31 4.062055 -12.186164 4.062055 -0.000079 0.000000 -0.000079 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 -0.000161 33 -4.062055 -12.186164 4.062055 0.000079 0.000000 -0.000079 34 4.062055 -4.062055 4.062055 0.000091 -0.000091 0.000091 35 -12.186164 -4.062055 4.062055 0.000000 0.000079 -0.000079 36 -4.062055 -4.062055 4.062055 -0.000091 -0.000091 0.000091 37 4.062055 4.062055 -12.186164 -0.000079 -0.000079 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 -0.000161 0.000000 39 -4.062055 4.062055 -12.186164 0.000079 -0.000079 0.000000 40 4.062055 -12.186164 -12.186164 -0.000161 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 0.000161 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 -0.000079 0.000079 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 0.000161 0.000000 45 -4.062055 -4.062055 -12.186164 0.000079 0.000079 0.000000 46 4.062055 4.062055 -4.062055 0.000091 0.000091 -0.000091 47 -12.186164 4.062055 -4.062055 0.000000 -0.000079 0.000079 48 -4.062055 4.062055 -4.062055 -0.000091 0.000091 -0.000091 49 4.062055 -12.186164 -4.062055 -0.000079 0.000000 0.000079 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 0.000161 51 -4.062055 -12.186164 -4.062055 0.000079 0.000000 0.000079 52 4.062055 -4.062055 -4.062055 0.000091 -0.000091 -0.000091 53 -12.186164 -4.062055 -4.062055 0.000000 0.000079 0.000079 54 -4.062055 -4.062055 -4.062055 -0.000091 -0.000091 -0.000091 Time for movement 0 is [sec]: 445.83 ================================================================= Total CPU time [sec] : 457.27 Wall-clock time [sec] : 457.23 Current date/time: 18-OCT-2006 12:14:43 -0400 UTC =================================================================