================================================================= PARSEC 1.1 - Real-space DFT Program serial run, no MPI interface starting run on 18-OCT-2006 11:58:41 -0400 UTC ================================================================= Initial Run - starting from atomic potentials Grid data: ---------- Periodic boundary conditions! Dimensions of the box [bohr] : 24.3723289183 24.3723289183 24.3723289183 User-provided grid spacing is 0.944863 bohrs WARNING: grid spacing may be rescaled below!! Grid points are shifted from origin! shift vector = 0.5000 0.5000 0.5000 [units of grid spacing] Finite-difference expansion of order 12 Eigenvalue data: ---------------- Number of states: 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= 448 delq= 0.015 Symmetry Properties: -------------------- The space group of the crystal is symmorphic (this usually means that symmetry operations do not involve rotations and translations simultaneously) Operation number: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 C2 3 -1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 C2 4 -1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 0 0 -1 1 0 0 0 -1 0 0.00000 0.00000 0.00000 C3 7 0 0 -1 -1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 8 0 0 1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 0 -1 0 0 0 -1 1 0 0 0.00000 0.00000 0.00000 C3 11 0 1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 C3 12 0 -1 0 0 0 1 -1 0 0 0.00000 0.00000 0.00000 C3 13 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 14 0 1 0 -1 0 0 0 0 1 0.00000 0.00000 0.00000 C4 15 0 -1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 C4 16 0 1 0 1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 17 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 C2 19 1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 C4 20 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 C4 21 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 22 0 0 1 0 1 0 -1 0 0 0.00000 0.00000 0.00000 C4 23 0 0 1 0 -1 0 1 0 0 0.00000 0.00000 0.00000 C2 24 0 0 -1 0 1 0 1 0 0 0.00000 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 -1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 IC2 27 1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 IC2 28 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 0 0 1 -1 0 0 0 1 0 0.00000 0.00000 0.00000 IC3 31 0 0 1 1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 32 0 0 -1 1 0 0 0 1 0 0.00000 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 0 1 0 0 0 1 -1 0 0 0.00000 0.00000 0.00000 IC3 35 0 -1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 IC3 36 0 1 0 0 0 -1 1 0 0 0.00000 0.00000 0.00000 IC3 37 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 38 0 -1 0 1 0 0 0 0 -1 0.00000 0.00000 0.00000 IC4 39 0 1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 IC4 40 0 -1 0 -1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 41 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 IC2 43 -1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 IC4 44 -1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 IC4 45 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 46 0 0 -1 0 -1 0 1 0 0 0.00000 0.00000 0.00000 IC4 47 0 0 -1 0 1 0 -1 0 0 0.00000 0.00000 0.00000 IC2 48 0 0 1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 IC4 Found Abelian subgroup D_2h with 8 symmetry operations Character table : ------------------------------------------------------------ Representation | E C2 C2 C2 IE IC2 IC2 IC2 Ag 1 | 1 1 1 1 1 1 1 1 B1g 2 | 1 1 -1 -1 1 1 -1 -1 B2g 3 | 1 -1 1 -1 1 -1 1 -1 B3g 4 | 1 -1 -1 1 1 -1 -1 1 Au 5 | 1 1 1 1 -1 -1 -1 -1 B1u 6 | 1 1 -1 -1 -1 -1 1 1 B2u 7 | 1 -1 1 -1 -1 1 -1 1 B3u 8 | 1 -1 -1 1 -1 1 1 -1 ------------------------------------------------------------ Operation number: 1 2 3 4 25 26 27 28 Reciprocal Space Data: ---------------------- 15625 g-vectors are set up in 455 stars - kmax = 12 12 12 Input grid spacing: 0.945 bohr Final grid spacings: 1.016 1.016 1.016 bohr Number of grid points along each direction: 24 24 24 Setup messages: --------------- The Hamiltonian matrix size is 13824 reduced size is 1728 maximum distance between grid points and their images is 0.000 [bohr] There are 36 laplacian-related non-diagonal elements per row pbc shift indices = -12 -12 -12 pbc shift [latt. vect. units] = -0.4792 -0.4792 -0.4792 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 32 Sizes of all non-local blocks 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 Memory usage: ------------- estimated memory usage (no MPI) : 6.49 MB in fft for local potential n = 24 24 24 max and min of potential 0.0889 -0.9680 complex potential: max value: 0.2264E+00 total electrons from atomic density is 54.03072 total electrons from atomic density is 54.00000 Max and min values of charge density [e/bohr^3] 0.4634E-01 0.1976E-03 up Max and min values of charge density [e/bohr^3] 0.2574E-01 0.1976E-03 dn Hartree potential time [sec]: 0.02 Setup time [sec] : 3.48 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 213 268 261 260 171 282 274 248 total = 1977 Number of converged eigen-pairs per representation: 13 13 11 13 11 13 13 13 total = 100 Number of matrix-vector multiplications: 379 268 0 285 0 278 290 253 total = 1753 Number of converged eigen-pairs per representation: 16 13 11 13 11 16 16 16 total = 112 Number of matrix-vector multiplications: 374 0 0 0 0 282 281 281 total = 1218 Number of converged eigen-pairs per representation: 20 13 11 13 11 16 16 16 total = 116 Number of matrix-vector multiplications: 363 0 0 0 0 0 0 0 total = 363 Number of converged eigen-pairs per representation: 25 13 11 13 11 16 16 16 total = 121 Number of matrix-vector multiplications: 346 0 0 0 0 0 0 0 total = 346 Diagonalization time [sec] : 11.42 SPIN DOWN Number of converged eigen-pairs per representation: 11 11 11 11 11 11 11 11 total = 88 Number of matrix-vector multiplications: 234 284 275 277 203 288 269 269 total = 2099 Number of converged eigen-pairs per representation: 13 13 11 11 11 13 13 13 total = 98 Number of matrix-vector multiplications: 308 278 0 0 0 282 265 264 total = 1397 Number of converged eigen-pairs per representation: 16 13 11 11 11 16 16 16 total = 110 Number of matrix-vector multiplications: 384 0 0 0 0 263 273 272 total = 1192 Number of converged eigen-pairs per representation: 20 13 11 11 11 16 16 16 total = 114 Number of matrix-vector multiplications: 287 0 0 0 0 0 0 0 total = 287 Diagonalization time [sec] : 9.86 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0818 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2116146349 -2.8791863997 1.0000 1 2 -0.1789658409 -2.4349734386 1.0000 8 3 -0.1789658409 -2.4349734386 1.0000 7 4 -0.1789658409 -2.4349734386 1.0000 6 5 -0.1765460607 -2.4020503925 1.0000 1 6 -0.1699010444 -2.3116396294 1.0000 1 7 -0.1699010444 -2.3116396294 1.0000 1 8 -0.1555565115 -2.1164707839 1.0000 3 9 -0.1555565115 -2.1164707839 1.0000 2 10 -0.1555565115 -2.1164707839 1.0000 4 11 -0.1501741444 -2.0432393733 1.0000 8 12 -0.1501741444 -2.0432393733 1.0000 6 13 -0.1501741444 -2.0432393733 1.0000 7 14 -0.1487425980 -2.0237620402 1.0000 1 15 -0.1468093280 -1.9974583551 1.0000 1 16 -0.1468093280 -1.9974583551 1.0000 1 17 -0.1460845975 -1.9875978166 1.0000 8 18 -0.1460845975 -1.9875978166 1.0000 6 19 -0.1460845975 -1.9875978166 1.0000 7 20 -0.1386786487 -1.8868339582 1.0000 5 21 -0.1321830769 -1.7984565071 1.0000 3 22 -0.1321830769 -1.7984565071 1.0000 2 23 -0.1321830769 -1.7984565071 1.0000 4 24 -0.1319578938 -1.7953927118 1.0000 1 25 -0.1312671802 -1.7859950007 1.0000 6 26 -0.1312671802 -1.7859950007 1.0000 8 27 -0.1312671802 -1.7859950007 1.0000 7 28 -0.1197148645 -1.6288165033 1.0000 2 29 -0.1197148645 -1.6288165033 1.0000 3 30 -0.1197148645 -1.6288165033 1.0000 4 31 -0.1183732912 -1.6105633252 1.0000 7 32 -0.1183732912 -1.6105633252 1.0000 8 33 -0.1183732912 -1.6105633252 1.0000 6 34 -0.1182560863 -1.6089686591 1.0000 5 35 -0.1126948526 -1.5333036250 1.0000 1 36 -0.0762786517 -1.0378320791 0.0000 1 37 -0.0752375306 -1.0236667945 0.0000 1 38 -0.0752375306 -1.0236667945 0.0000 1 39 -0.0748309074 -1.0181343602 0.0000 8 40 -0.0748309074 -1.0181343602 0.0000 6 41 -0.0748309074 -1.0181343602 0.0000 7 42 -0.0745236599 -1.0139540120 0.0000 1 43 -0.0745236599 -1.0139540120 0.0000 1 44 -0.0740011938 -1.0068454420 0.0000 6 45 -0.0740011938 -1.0068454420 0.0000 8 46 -0.0740011938 -1.0068454420 0.0000 7 47 -0.0678015321 -0.9224940860 0.0000 3 48 -0.0678015321 -0.9224940860 0.0000 2 49 -0.0678015321 -0.9224940860 0.0000 4 50 -0.0669036279 -0.9102773806 0.0000 1 51 -0.0664555738 -0.9041812455 0.0000 8 52 -0.0664555738 -0.9041812455 0.0000 7 53 -0.0664555738 -0.9041812455 0.0000 6 54 -0.0527582893 -0.7178187326 0.0000 1 55 0.3941518086 5.3627506774 0.0000 8 56 0.3941518086 5.3627506774 0.0000 6 57 0.3941518086 5.3627506774 0.0000 7 58 0.3943758346 5.3657987301 0.0000 8 59 0.3943758346 5.3657987301 0.0000 6 60 0.3943758346 5.3657987301 0.0000 7 61 0.3944097542 5.3662602331 0.0000 1 62 0.3947321782 5.3706470707 0.0000 3 63 0.3947321782 5.3706470707 0.0000 2 64 0.3947321782 5.3706470707 0.0000 4 65 0.3954043942 5.3797931060 0.0000 1 66 0.4119317050 5.6046603920 0.0000 3 67 0.4119317050 5.6046603920 0.0000 4 68 0.4119317050 5.6046603920 0.0000 2 69 0.4131171595 5.6207894490 0.0000 8 70 0.4131171595 5.6207894490 0.0000 7 71 0.4131171595 5.6207894490 0.0000 6 72 0.4137203021 5.6289956863 0.0000 5 73 0.4146400710 5.6415098777 0.0000 1 74 0.4171700742 5.6759325961 0.0000 6 75 0.4171700742 5.6759325961 0.0000 7 76 0.4171700742 5.6759325961 0.0000 8 77 0.4176084733 5.6818973662 0.0000 1 78 0.4176392356 5.6823159118 0.0000 3 79 0.4176392356 5.6823159118 0.0000 4 80 0.4176392356 5.6823159118 0.0000 2 81 0.4181698356 5.6895351495 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1596937070 -2.1727606390 1.0000 1 2 -0.1279011477 -1.7401974348 1.0000 1 3 -0.1279011477 -1.7401974348 1.0000 1 4 -0.1192035974 -1.6218603061 1.0000 7 5 -0.1192035974 -1.6218603061 1.0000 6 6 -0.1192035974 -1.6218603061 1.0000 8 7 -0.1162130680 -1.5811717601 1.0000 1 8 -0.1014507207 -1.3803182154 1.0000 1 9 -0.1014507206 -1.3803182149 1.0000 1 10 -0.1007976326 -1.3714324296 1.0000 8 11 -0.1007976326 -1.3714324296 1.0000 6 12 -0.1007976326 -1.3714324296 1.0000 7 13 -0.0900037928 -1.2245736043 1.0000 3 14 -0.0900037928 -1.2245736043 1.0000 4 15 -0.0900037928 -1.2245736043 1.0000 2 16 -0.0880953171 -1.1986072651 1.0000 1 17 -0.0877050093 -1.1932968152 1.0000 8 18 -0.0877050093 -1.1932968152 1.0000 7 19 -0.0877050093 -1.1932968152 1.0000 6 20 -0.0661898474 -0.9005658254 0.0000 1 21 -0.0479787660 -0.6527894939 0.0000 8 22 -0.0479787660 -0.6527894939 0.0000 6 23 -0.0479787660 -0.6527894939 0.0000 7 24 -0.0272727652 -0.3710677888 0.0000 4 25 -0.0272727652 -0.3710677888 0.0000 2 26 -0.0272727652 -0.3710677888 0.0000 3 27 -0.0057049265 -0.0776200885 0.0000 5 28 -0.0043318042 -0.0589376620 0.0000 1 29 -0.0016637539 -0.0226367022 0.0000 1 30 -0.0015307072 -0.0208264956 0.0000 8 31 -0.0015307072 -0.0208264956 0.0000 6 32 -0.0015307072 -0.0208264956 0.0000 7 33 -0.0005157329 -0.0070169583 0.0000 1 34 0.0000574643 0.0007818472 0.0000 8 35 0.0000574643 0.0007818472 0.0000 6 36 0.0000574643 0.0007818472 0.0000 7 37 0.0067721220 0.0921401374 0.0000 1 38 0.0109157265 0.1485171919 0.0000 3 39 0.0109157265 0.1485171919 0.0000 4 40 0.0109157265 0.1485171919 0.0000 2 41 0.0129825771 0.1766383480 0.0000 1 42 0.0130090040 0.1769979060 0.0000 8 43 0.0130090040 0.1769979060 0.0000 6 44 0.0130090040 0.1769979060 0.0000 7 45 0.0262020554 0.3564999250 0.0000 3 46 0.0262020554 0.3564999250 0.0000 4 47 0.0262020554 0.3564999250 0.0000 2 48 0.0266671484 0.3628278877 0.0000 7 49 0.0266671484 0.3628278877 0.0000 6 50 0.0266671484 0.3628278877 0.0000 8 51 0.0296741072 0.4037399677 0.0000 5 52 0.0534990416 0.7278972604 0.0000 1 53 0.3888877386 5.2911287940 0.0000 1 54 0.3897415520 5.3027456081 0.0000 4 55 0.3897415520 5.3027456081 0.0000 3 56 0.3897415520 5.3027456081 0.0000 2 57 0.3900856990 5.3074280033 0.0000 6 58 0.3900856990 5.3074280033 0.0000 8 59 0.3900856990 5.3074280033 0.0000 7 60 0.3901206182 5.3079031076 0.0000 1 61 0.3903894206 5.3115603792 0.0000 8 62 0.3903894206 5.3115603792 0.0000 7 63 0.3903894206 5.3115603792 0.0000 6 64 0.4232075887 5.7580778109 0.0000 1 65 0.4236285286 5.7638050350 0.0000 7 66 0.4236285286 5.7638050350 0.0000 6 67 0.4236285286 5.7638050351 0.0000 8 68 0.4246851372 5.7781810399 0.0000 4 69 0.4246851372 5.7781810399 0.0000 3 70 0.4246851372 5.7781810399 0.0000 2 71 0.4273953327 5.8150554178 0.0000 1 72 0.4281585390 5.8254394494 0.0000 7 73 0.4281585390 5.8254394494 0.0000 8 74 0.4281585392 5.8254394525 0.0000 6 75 0.4303211652 5.8548637089 0.0000 1 76 0.4319743752 5.8773569545 0.0000 5 77 0.4328158651 5.8888060978 0.0000 7 78 0.4328158651 5.8888060978 0.0000 8 79 0.4328158651 5.8888060978 0.0000 6 80 0.4370995568 5.9470891493 0.0000 4 81 0.4370995568 5.9470891493 0.0000 2 Max and min values of charge density [e/bohr^3] 0.5120E-01 0.1618E-03 up Max and min values of charge density [e/bohr^3] 0.4204E-01 0.5133E-04 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -7.08470562 [Ry] Hartree Energy = 7.74155681 [Ry] Integral_{Vxc*rho} = -17.54037691 [Ry] Exc = Integral{eps_xc*rho} = -25.98511050 [Ry] Electron-Ion energy = -43.27312030 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -6.33815868 [eV] Total Energy = -49.25966541 [Ry] Energy/atom = -12.41142881 [eV] 0- 1 up SRE of pot. & charge weighted pot = 1.1101517258 0.0304076902 0- 1 dn SRE of pot. & charge weighted pot = 2.0896051261 0.1144381399 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 318 167 174 182 96 258 276 293 total = 1764 Diagonalization time [sec] : 3.46 SPIN DOWN Number of converged eigen-pairs per representation: 20 7 7 8 4 14 14 14 total = 88 Number of matrix-vector multiplications: 369 171 169 173 105 284 286 285 total = 1842 Number of converged eigen-pairs per representation: 25 7 7 8 4 14 14 14 total = 93 Number of matrix-vector multiplications: 351 0 0 0 0 0 0 0 total = 351 Diagonalization time [sec] : 4.41 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0897 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2109516950 -2.8701665714 1.0000 1 2 -0.1805376340 -2.4563589402 1.0000 6 3 -0.1805376328 -2.4563589243 1.0000 8 4 -0.1805376205 -2.4563587572 1.0000 7 5 -0.1754481603 -2.3871125794 1.0000 1 6 -0.1713391942 -2.3312068091 1.0000 1 7 -0.1713391588 -2.3312063266 1.0000 1 8 -0.1585553972 -2.1572730238 1.0000 4 9 -0.1585553868 -2.1572728811 1.0000 2 10 -0.1585553866 -2.1572728795 1.0000 3 11 -0.1535770202 -2.0895382212 1.0000 8 12 -0.1535770097 -2.0895380787 1.0000 6 13 -0.1535769768 -2.0895376314 1.0000 7 14 -0.1511910966 -2.0570758217 1.0000 7 15 -0.1511910953 -2.0570758046 1.0000 6 16 -0.1511910777 -2.0570755647 1.0000 8 17 -0.1492465047 -2.0306180937 1.0000 1 18 -0.1489093473 -2.0260307975 1.0000 1 19 -0.1489092818 -2.0260299059 1.0000 1 20 -0.1423900923 -1.9373311171 1.0000 5 21 -0.1384400430 -1.8835875365 1.0000 4 22 -0.1384400273 -1.8835873236 1.0000 2 23 -0.1384400273 -1.8835873230 1.0000 3 24 -0.1359921349 -1.8502817884 1.0000 8 25 -0.1359921345 -1.8502817833 1.0000 6 26 -0.1359920962 -1.8502812630 1.0000 7 27 -0.1316739038 -1.7915288007 1.0000 1 28 -0.1200575835 -1.6334794703 1.0000 4 29 -0.1200575713 -1.6334793035 1.0000 2 30 -0.1200575696 -1.6334792800 1.0000 3 31 -0.1183465922 -1.6102000637 1.0000 5 32 -0.1173368385 -1.5964615569 1.0000 8 33 -0.1173368305 -1.5964614484 1.0000 6 34 -0.1173367947 -1.5964609610 1.0000 7 35 -0.1069451906 -1.4550748749 1.0000 1 36 -0.0591217138 -0.8043982132 0.0000 1 37 -0.0591216364 -0.8043971609 0.0000 1 38 -0.0565661975 -0.7696283697 0.0000 8 39 -0.0565661595 -0.7696278528 0.0000 6 40 -0.0565661094 -0.7696271712 0.0000 7 41 -0.0562375993 -0.7651575291 0.0000 8 42 -0.0562375538 -0.7651569092 0.0000 6 43 -0.0562374842 -0.7651559621 0.0000 7 44 -0.0512531785 -0.6973404961 0.0000 1 45 -0.0489520424 -0.6660316990 0.0000 3 46 -0.0489519364 -0.6660302563 0.0000 2 47 -0.0489518534 -0.6660291272 0.0000 4 48 -0.0488912969 -0.6652052076 0.0000 1 49 -0.0488911485 -0.6652031878 0.0000 1 50 -0.0401596954 -0.5464047831 0.0000 8 51 -0.0401596098 -0.5464036192 0.0000 6 52 -0.0401594445 -0.5464013701 0.0000 7 53 -0.0376291827 -0.5119751343 0.0000 1 54 -0.0367747345 -0.5003496826 0.0000 1 55 0.3934546155 5.3532648079 0.0000 1 56 0.3936980657 5.3565771421 0.0000 3 57 0.3936980757 5.3565772786 0.0000 2 58 0.3936980816 5.3565773590 0.0000 4 59 0.3940205779 5.3609651792 0.0000 7 60 0.3940205872 5.3609653050 0.0000 6 61 0.3940205905 5.3609653499 0.0000 8 62 0.3942451182 5.3640202287 0.0000 1 63 0.3945220536 5.3677881574 0.0000 8 64 0.3945220585 5.3677882237 0.0000 6 65 0.3945220661 5.3677883269 0.0000 7 66 0.4114863825 5.5986014233 0.0000 4 67 0.4114863937 5.5986015757 0.0000 2 68 0.4114863964 5.5986016127 0.0000 3 69 0.4121034430 5.6069970253 0.0000 5 70 0.4150969060 5.6477254834 0.0000 8 71 0.4150969064 5.6477254892 0.0000 6 72 0.4150969178 5.6477256447 0.0000 7 73 0.4174938457 5.6803377660 0.0000 1 74 0.4179018457 5.6858889322 0.0000 3 75 0.4179018794 5.6858893905 0.0000 2 76 0.4179019070 5.6858897668 0.0000 4 77 0.4180510563 5.6879190622 0.0000 7 78 0.4180510600 5.6879191116 0.0000 6 79 0.4180510611 5.6879191267 0.0000 8 80 0.4188285523 5.6984975175 0.0000 1 81 0.4192945981 5.7048384424 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1785973330 -2.4299595932 1.0000 1 2 -0.1544771262 -2.1017848831 1.0000 1 3 -0.1544770967 -2.1017844828 1.0000 1 4 -0.1461298164 -1.9882130560 1.0000 8 5 -0.1461297755 -1.9882124997 1.0000 6 6 -0.1461297155 -1.9882116837 1.0000 7 7 -0.1383787576 -1.8827537006 1.0000 1 8 -0.1344891649 -1.8298326795 1.0000 8 9 -0.1344891321 -1.8298322330 1.0000 6 10 -0.1344890928 -1.8298316989 1.0000 7 11 -0.1296243575 -1.7636430835 1.0000 1 12 -0.1296242709 -1.7636419053 1.0000 1 13 -0.1248033417 -1.6980493063 1.0000 3 14 -0.1248032587 -1.6980481778 1.0000 2 15 -0.1248031891 -1.6980472307 1.0000 4 16 -0.1167908475 -1.5890329131 1.0000 8 17 -0.1167907743 -1.5890319173 1.0000 6 18 -0.1167906421 -1.5890301182 1.0000 7 19 -0.1137745792 -1.5479941695 1.0000 1 20 -0.0530998698 -0.7224662086 0.0000 1 21 -0.0360909206 -0.4910458476 0.0000 7 22 -0.0360909169 -0.4910457974 0.0000 6 23 -0.0360909091 -0.4910456909 0.0000 8 24 -0.0148178706 -0.2016089835 0.0000 4 25 -0.0148178577 -0.2016088088 0.0000 2 26 -0.0148178459 -0.2016086481 0.0000 3 27 -0.0015515821 -0.0211105155 0.0000 1 28 -0.0015515441 -0.0211099993 0.0000 1 29 0.0020786512 0.0282817126 0.0000 1 30 0.0024371707 0.0331596576 0.0000 8 31 0.0024371733 0.0331596918 0.0000 6 32 0.0024371802 0.0331597869 0.0000 7 33 0.0054547792 0.0742166355 0.0000 7 34 0.0054547960 0.0742168638 0.0000 6 35 0.0054548124 0.0742170867 0.0000 8 36 0.0077784294 0.1058317553 0.0000 5 37 0.0101178670 0.1376616747 0.0000 1 38 0.0101178758 0.1376617948 0.0000 1 39 0.0141560769 0.1926047517 0.0000 1 40 0.0181216454 0.2465594835 0.0000 4 41 0.0181216552 0.2465596169 0.0000 2 42 0.0181216642 0.2465597389 0.0000 3 43 0.0228878570 0.3114076044 0.0000 7 44 0.0228878710 0.3114077947 0.0000 6 45 0.0228878865 0.3114080058 0.0000 8 46 0.0344440197 0.4686384434 0.0000 1 47 0.0465687460 0.6336050441 0.0000 4 48 0.0465687587 0.6336052174 0.0000 2 49 0.0465687718 0.6336053947 0.0000 3 50 0.0487690876 0.6635424527 0.0000 7 51 0.0487690948 0.6635425500 0.0000 6 52 0.0487691022 0.6635426503 0.0000 8 53 0.0507370675 0.6903183935 0.0000 5 54 0.0752477661 1.0238060557 0.0000 1 55 0.3818429062 5.1952782136 0.0000 1 56 0.3872789895 5.2692404759 0.0000 3 57 0.3872790010 5.2692406315 0.0000 2 58 0.3872790087 5.2692407363 0.0000 4 59 0.3884962517 5.2858023020 0.0000 7 60 0.3884962593 5.2858024042 0.0000 6 61 0.3884962594 5.2858024065 0.0000 8 62 0.3891263218 5.2943749089 0.0000 1 63 0.3891263326 5.2943750564 0.0000 1 64 0.3908043088 5.3172052651 0.0000 8 65 0.3908043139 5.3172053346 0.0000 6 66 0.3908043221 5.3172054450 0.0000 7 67 0.4180907436 5.6884590390 0.0000 8 68 0.4180907604 5.6884592677 0.0000 6 69 0.4180907867 5.6884596255 0.0000 7 70 0.4186112023 5.6955402959 0.0000 1 71 0.4195058747 5.7077130298 0.0000 3 72 0.4195059100 5.7077135097 0.0000 2 73 0.4195059373 5.7077138820 0.0000 4 74 0.4223095890 5.7458598063 0.0000 1 75 0.4247809614 5.7794848050 0.0000 8 76 0.4247809646 5.7794848478 0.0000 7 77 0.4247809648 5.7794848507 0.0000 6 78 0.4326821328 5.8869865629 0.0000 1 79 0.4333361592 5.8958851149 0.0000 5 80 0.4355605226 5.9261493584 0.0000 8 81 0.4355605248 5.9261493883 0.0000 6 Max and min values of charge density [e/bohr^3] 0.5106E-01 0.1224E-03 up Max and min values of charge density [e/bohr^3] 0.4486E-01 0.5705E-05 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -7.70815438 [Ry] Hartree Energy = 8.08027975 [Ry] Integral_{Vxc*rho} = -18.91986672 [Ry] Exc = Integral{eps_xc*rho} = -26.75910221 [Ry] Electron-Ion energy = -44.38438027 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.07518380 [eV] Total Energy = -49.55806205 [Ry] Energy/atom = -12.48661260 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.3624294780 0.0318344299 0- 2 dn SRE of pot. & charge weighted pot = 1.2476646480 0.0722792333 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 300 174 174 168 94 261 277 286 total = 1734 Diagonalization time [sec] : 3.38 SPIN DOWN Number of converged eigen-pairs per representation: 23 7 7 7 4 13 13 14 total = 88 Number of matrix-vector multiplications: 311 162 169 147 104 260 259 265 total = 1677 Number of converged eigen-pairs per representation: 23 7 7 7 4 13 16 14 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 268 0 total = 268 Diagonalization time [sec] : 3.84 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0933 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2154548001 -2.9314349185 1.0000 1 2 -0.1865273201 -2.5378534119 1.0000 8 3 -0.1865273185 -2.5378533905 1.0000 6 4 -0.1865273096 -2.5378532693 1.0000 7 5 -0.1797481287 -2.4456170893 1.0000 1 6 -0.1750883530 -2.3822171127 1.0000 1 7 -0.1750883406 -2.3822169442 1.0000 1 8 -0.1648945492 -2.2435222570 1.0000 3 9 -0.1648945485 -2.2435222473 1.0000 4 10 -0.1648945463 -2.2435222184 1.0000 2 11 -0.1589298351 -2.1623675506 1.0000 8 12 -0.1589298297 -2.1623674770 1.0000 6 13 -0.1589298147 -2.1623672731 1.0000 7 14 -0.1563706091 -2.1275472327 1.0000 6 15 -0.1563706055 -2.1275471847 1.0000 8 16 -0.1563706052 -2.1275471803 1.0000 7 17 -0.1560942753 -2.1237874910 1.0000 1 18 -0.1560942485 -2.1237871260 1.0000 1 19 -0.1555409562 -2.1162591416 1.0000 1 20 -0.1485579826 -2.0212501992 1.0000 5 21 -0.1439823402 -1.9589949246 1.0000 3 22 -0.1439823391 -1.9589949092 1.0000 4 23 -0.1439823368 -1.9589948779 1.0000 2 24 -0.1431326501 -1.9474342111 1.0000 8 25 -0.1431326467 -1.9474341648 1.0000 6 26 -0.1431326281 -1.9474339116 1.0000 7 27 -0.1412192086 -1.9214003086 1.0000 1 28 -0.1285538946 -1.7490785797 1.0000 3 29 -0.1285538944 -1.7490785769 1.0000 4 30 -0.1285538919 -1.7490785423 1.0000 2 31 -0.1267382459 -1.7243752261 1.0000 5 32 -0.1266014435 -1.7225139199 1.0000 8 33 -0.1266014388 -1.7225138556 1.0000 6 34 -0.1266014228 -1.7225136380 1.0000 7 35 -0.1165071183 -1.5851725497 1.0000 1 36 -0.0320565732 -0.4361553241 0.0000 1 37 -0.0320565544 -0.4361550685 0.0000 1 38 -0.0273132954 -0.3716192347 0.0000 8 39 -0.0273132821 -0.3716190538 0.0000 6 40 -0.0273132578 -0.3716187236 0.0000 7 41 -0.0259504896 -0.3530771710 0.0000 8 42 -0.0259504794 -0.3530770320 0.0000 6 43 -0.0259504644 -0.3530768284 0.0000 7 44 -0.0219195476 -0.2982329802 0.0000 1 45 -0.0187997882 -0.2557861582 0.0000 1 46 -0.0187997407 -0.2557855125 0.0000 1 47 -0.0165757824 -0.2255267799 0.0000 3 48 -0.0165757509 -0.2255263509 0.0000 2 49 -0.0165757287 -0.2255260491 0.0000 4 50 -0.0132018915 -0.1796222952 0.0000 1 51 -0.0075601973 -0.1028625321 0.0000 8 52 -0.0075601723 -0.1028621925 0.0000 6 53 -0.0075601148 -0.1028614094 0.0000 7 54 -0.0043911226 -0.0597447363 0.0000 1 55 0.3923130996 5.3377335711 0.0000 8 56 0.3923131019 5.3377336016 0.0000 6 57 0.3923131045 5.3377336371 0.0000 7 58 0.3924819165 5.3400304592 0.0000 7 59 0.3924819210 5.3400305210 0.0000 6 60 0.3924819226 5.3400305428 0.0000 8 61 0.3929492129 5.3463884003 0.0000 1 62 0.3934082347 5.3526337597 0.0000 3 63 0.3934082379 5.3526338030 0.0000 2 64 0.3934082402 5.3526338340 0.0000 4 65 0.3953879628 5.3795695437 0.0000 1 66 0.4085189783 5.5582275154 0.0000 3 67 0.4085189814 5.5582275567 0.0000 4 68 0.4085189821 5.5582275664 0.0000 2 69 0.4107422031 5.5884762664 0.0000 5 70 0.4117603992 5.6023296399 0.0000 8 71 0.4117604010 5.6023296644 0.0000 6 72 0.4117604077 5.6023297554 0.0000 7 73 0.4151468467 5.6484049665 0.0000 1 74 0.4204979360 5.7212108182 0.0000 3 75 0.4204979423 5.7212109036 0.0000 2 76 0.4204979487 5.7212109902 0.0000 4 77 0.4209075789 5.7267843371 0.0000 7 78 0.4209075813 5.7267843690 0.0000 6 79 0.4209075816 5.7267843733 0.0000 8 80 0.4226245097 5.7501445547 0.0000 1 81 0.4232322174 5.7584129031 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.1928480337 -2.6238517774 1.0000 1 2 -0.1723499007 -2.3449582790 1.0000 1 3 -0.1723498930 -2.3449581739 1.0000 1 4 -0.1643730810 -2.2364272650 1.0000 8 5 -0.1643730789 -2.2364272362 1.0000 6 6 -0.1643730766 -2.2364272059 1.0000 7 7 -0.1582375624 -2.1529486268 1.0000 1 8 -0.1544843692 -2.1018834305 1.0000 7 9 -0.1544843657 -2.1018833825 1.0000 6 10 -0.1544843653 -2.1018833772 1.0000 8 11 -0.1506818583 -2.0501472281 1.0000 1 12 -0.1506818431 -2.0501470215 1.0000 1 13 -0.1454624783 -1.9791333869 1.0000 4 14 -0.1454624780 -1.9791333825 1.0000 2 15 -0.1454624711 -1.9791332895 1.0000 3 16 -0.1389470297 -1.8904854964 1.0000 8 17 -0.1389470220 -1.8904853918 1.0000 6 18 -0.1389470066 -1.8904851827 1.0000 7 19 -0.1368492394 -1.8619433813 1.0000 1 20 -0.0427449010 -0.5815785735 0.0000 1 21 -0.0258923617 -0.3522862946 0.0000 7 22 -0.0258923556 -0.3522862113 0.0000 6 23 -0.0258923525 -0.3522861702 0.0000 8 24 -0.0029524678 -0.0401706859 0.0000 4 25 -0.0029524661 -0.0401706630 0.0000 2 26 -0.0029524621 -0.0401706085 0.0000 3 27 0.0057892737 0.0787676999 0.0000 1 28 0.0057892798 0.0787677828 0.0000 1 29 0.0093076988 0.1266386878 0.0000 1 30 0.0122007258 0.1660006357 0.0000 7 31 0.0122007292 0.1660006820 0.0000 6 32 0.0122007306 0.1660007003 0.0000 8 33 0.0154845930 0.2106802761 0.0000 7 34 0.0154845993 0.2106803606 0.0000 6 35 0.0154846015 0.2106803915 0.0000 8 36 0.0200863805 0.2732912756 0.0000 1 37 0.0200863970 0.2732914998 0.0000 1 38 0.0209436090 0.2849545554 0.0000 5 39 0.0239628186 0.3260333180 0.0000 1 40 0.0300705155 0.4091334192 0.0000 4 41 0.0300705170 0.4091334406 0.0000 2 42 0.0300705215 0.4091335015 0.0000 3 43 0.0346676602 0.4716812517 0.0000 7 44 0.0346676735 0.4716814326 0.0000 6 45 0.0346676788 0.4716815042 0.0000 8 46 0.0508047933 0.6912398567 0.0000 1 47 0.0641798134 0.8732177054 0.0000 4 48 0.0641798149 0.8732177262 0.0000 2 49 0.0641798187 0.8732177770 0.0000 3 50 0.0655528209 0.8918985705 0.0000 7 51 0.0655528315 0.8918987149 0.0000 6 52 0.0655528353 0.8918987668 0.0000 8 53 0.0693986892 0.9442246853 0.0000 5 54 0.0950344971 1.2930203600 0.0000 1 55 0.3788445627 5.1544833509 0.0000 1 56 0.3857840981 5.2489012817 0.0000 3 57 0.3857841004 5.2489013131 0.0000 2 58 0.3857841028 5.2489013456 0.0000 4 59 0.3868525524 5.2634384580 0.0000 7 60 0.3868525554 5.2634384988 0.0000 8 61 0.3868525556 5.2634385011 0.0000 6 62 0.3877212562 5.2752578675 0.0000 1 63 0.3897973619 5.3035049463 0.0000 8 64 0.3897973633 5.3035049649 0.0000 6 65 0.3897973647 5.3035049851 0.0000 7 66 0.4154813487 5.6529561342 0.0000 8 67 0.4154813503 5.6529561558 0.0000 6 68 0.4154813523 5.6529561833 0.0000 7 69 0.4158039857 5.6573458692 0.0000 1 70 0.4174610980 5.6798922076 0.0000 3 71 0.4174610999 5.6798922324 0.0000 2 72 0.4174611047 5.6798922978 0.0000 4 73 0.4201601967 5.7166156039 0.0000 1 74 0.4231442860 5.7572165264 0.0000 7 75 0.4231442894 5.7572165731 0.0000 6 76 0.4231442895 5.7572165739 0.0000 8 77 0.4329963803 5.8912621506 0.0000 1 78 0.4356655707 5.9275786212 0.0000 5 79 0.4359145331 5.9309659548 0.0000 7 80 0.4359145333 5.9309659572 0.0000 8 81 0.4359145343 5.9309659711 0.0000 6 Max and min values of charge density [e/bohr^3] 0.5116E-01 0.1026E-03 up Max and min values of charge density [e/bohr^3] 0.4692E-01 0.2111E-05 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -8.31690863 [Ry] Hartree Energy = 8.31685818 [Ry] Integral_{Vxc*rho} = -19.70897967 [Ry] Exc = Integral{eps_xc*rho} = -27.19049860 [Ry] Electron-Ion energy = -45.08079604 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.02626748 [eV] Total Energy = -49.66231495 [Ry] Energy/atom = -12.51288009 [eV] 0- 3 up SRE of pot. & charge weighted pot = 1.0971130783 0.0218305867 0- 3 dn SRE of pot. & charge weighted pot = 1.0165346115 0.0556501387 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 353 181 174 176 96 272 263 262 total = 1777 Diagonalization time [sec] : 3.48 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 4 13 14 14 total = 88 Number of matrix-vector multiplications: 426 165 162 176 111 264 252 262 total = 1818 Number of converged eigen-pairs per representation: 27 7 7 7 4 16 14 14 total = 96 Number of matrix-vector multiplications: 438 0 0 0 0 252 0 0 total = 690 Diagonalization time [sec] : 5.16 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0776 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2363641544 -3.2159234117 1.0000 1 2 -0.2087756011 -2.8405590741 1.0000 7 3 -0.2087755904 -2.8405589277 1.0000 6 4 -0.2087755902 -2.8405589255 1.0000 8 5 -0.1963651593 -2.6717050847 1.0000 1 6 -0.1914624615 -2.6049999587 1.0000 1 7 -0.1914624359 -2.6049996108 1.0000 1 8 -0.1877586136 -2.5546061453 1.0000 2 9 -0.1877586134 -2.5546061423 1.0000 3 10 -0.1877586080 -2.5546060688 1.0000 4 11 -0.1783488111 -2.4265782542 1.0000 1 12 -0.1775434912 -2.4156212320 1.0000 7 13 -0.1775434742 -2.4156210008 1.0000 6 14 -0.1775434695 -2.4156209378 1.0000 8 15 -0.1767897336 -2.4053657573 1.0000 1 16 -0.1767897046 -2.4053653627 1.0000 1 17 -0.1745614674 -2.3750484129 1.0000 8 18 -0.1745614574 -2.3750482771 1.0000 6 19 -0.1745614572 -2.3750482749 1.0000 7 20 -0.1721019793 -2.3415851096 1.0000 5 21 -0.1658437685 -2.2564371453 1.0000 1 22 -0.1637911416 -2.2285095143 1.0000 7 23 -0.1637911278 -2.2285093269 1.0000 8 24 -0.1637911264 -2.2285093081 1.0000 6 25 -0.1631646597 -2.2199857266 1.0000 2 26 -0.1631646590 -2.2199857167 1.0000 3 27 -0.1631646557 -2.2199856731 1.0000 4 28 -0.1542486912 -2.0986768431 1.0000 3 29 -0.1542486912 -2.0986768428 1.0000 2 30 -0.1542486808 -2.0986767014 1.0000 4 31 -0.1535890252 -2.0897015591 1.0000 7 32 -0.1535890083 -2.0897013292 1.0000 6 33 -0.1535890056 -2.0897012922 1.0000 8 34 -0.1521083000 -2.0695551084 1.0000 5 35 -0.1451769203 -1.9752481424 1.0000 1 36 0.0604033009 0.8218352314 0.0000 1 37 0.0604033062 0.8218353028 0.0000 1 38 0.0692676189 0.9424413694 0.0000 7 39 0.0692676430 0.9424416966 0.0000 6 40 0.0692676618 0.9424419527 0.0000 8 41 0.0718374195 0.9774055629 0.0000 1 42 0.0768160370 1.0451436359 0.0000 7 43 0.0768160451 1.0451437469 0.0000 6 44 0.0768160558 1.0451438917 0.0000 8 45 0.0771536892 1.0497376640 0.0000 1 46 0.0803847268 1.0936985153 0.0000 1 47 0.0803847655 1.0936990426 0.0000 1 48 0.0920160840 1.2519524355 0.0000 4 49 0.0920161079 1.2519527605 0.0000 2 50 0.0920161265 1.2519530137 0.0000 3 51 0.0997250213 1.3568386945 0.0000 7 52 0.0997250659 1.3568393015 0.0000 6 53 0.0997250945 1.3568396912 0.0000 8 54 0.1029919774 1.4012882458 0.0000 1 55 0.3776545761 5.1382926314 0.0000 7 56 0.3776545829 5.1382927246 0.0000 6 57 0.3776545859 5.1382927644 0.0000 8 58 0.3836426561 5.2197652503 0.0000 8 59 0.3836426582 5.2197652791 0.0000 6 60 0.3836426625 5.2197653378 0.0000 7 61 0.3842806918 5.2284462367 0.0000 1 62 0.3842807019 5.2284463741 0.0000 1 63 0.3902237116 5.3093057756 0.0000 4 64 0.3902237130 5.3093057943 0.0000 2 65 0.3902237178 5.3093058599 0.0000 3 66 0.3970596200 5.4023137779 0.0000 2 67 0.3970596229 5.4023138179 0.0000 3 68 0.3970596254 5.4023138510 0.0000 4 69 0.3998874218 5.4407882835 0.0000 1 70 0.4043363857 5.5013199965 0.0000 5 71 0.4046221859 5.5052085366 0.0000 7 72 0.4046221864 5.5052085435 0.0000 8 73 0.4046221894 5.5052085839 0.0000 6 74 0.4047008353 5.5062786254 0.0000 1 75 0.4259758465 5.7957421718 0.0000 4 76 0.4259758530 5.7957422614 0.0000 2 77 0.4259758590 5.7957423420 0.0000 3 78 0.4331072898 5.8927711638 0.0000 8 79 0.4331072917 5.8927711888 0.0000 6 80 0.4331072967 5.8927712576 0.0000 7 81 0.4367658400 5.9425486662 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2490080965 -3.3879543594 1.0000 1 2 -0.2354472665 -3.2034484191 1.0000 1 3 -0.2354472619 -3.2034483559 1.0000 1 4 -0.2291659657 -3.1179862961 1.0000 7 5 -0.2291659229 -3.1179857133 1.0000 6 6 -0.2291658954 -3.1179853402 1.0000 8 7 -0.2268574361 -3.0865769040 1.0000 1 8 -0.2216194142 -3.0153094262 1.0000 7 9 -0.2216193946 -3.0153091595 1.0000 6 10 -0.2216193772 -3.0153089226 1.0000 8 11 -0.2212113064 -3.0097567927 1.0000 1 12 -0.2212112634 -3.0097562079 1.0000 1 13 -0.2143594965 -2.9165324372 1.0000 4 14 -0.2143594606 -2.9165319491 1.0000 2 15 -0.2143594202 -2.9165313991 1.0000 3 16 -0.2119535230 -2.8837972437 1.0000 7 17 -0.2119534542 -2.8837963065 1.0000 6 18 -0.2119534154 -2.8837957795 1.0000 8 19 -0.2116416904 -2.8795545112 1.0000 1 20 -0.0033456312 -0.0455199895 0.0000 1 21 0.0130075895 0.1769786607 0.0000 7 22 0.0130075927 0.1769787046 0.0000 8 23 0.0130075952 0.1769787389 0.0000 6 24 0.0396786400 0.5398596396 0.0000 3 25 0.0396786406 0.5398596478 0.0000 2 26 0.0396786465 0.5398597287 0.0000 4 27 0.0400380743 0.5447500315 0.0000 1 28 0.0403699836 0.5492659229 0.0000 1 29 0.0403700004 0.5492661511 0.0000 1 30 0.0521099502 0.7089975607 0.0000 7 31 0.0521099595 0.7089976864 0.0000 6 32 0.0521099619 0.7089977192 0.0000 8 33 0.0568701592 0.7737640127 0.0000 8 34 0.0568701677 0.7737641284 0.0000 6 35 0.0568701698 0.7737641562 0.0000 7 36 0.0635398309 0.8645102316 0.0000 1 37 0.0635398550 0.8645105592 0.0000 1 38 0.0668404394 0.9094176501 0.0000 1 39 0.0673334983 0.9161261106 0.0000 5 40 0.0760997864 1.0353984735 0.0000 2 41 0.0760997870 1.0353984816 0.0000 3 42 0.0760997932 1.0353985664 0.0000 4 43 0.0826450493 1.1244520117 0.0000 7 44 0.0826450616 1.1244521794 0.0000 8 45 0.0826450634 1.1244522041 0.0000 6 46 0.1096326147 1.4916394286 0.0000 1 47 0.1263049309 1.7184796284 0.0000 7 48 0.1263049416 1.7184797748 0.0000 6 49 0.1263049432 1.7184797958 0.0000 8 50 0.1267019497 1.7238813870 0.0000 3 51 0.1267019504 1.7238813967 0.0000 2 52 0.1267019546 1.7238814541 0.0000 4 53 0.1343008099 1.8272699597 0.0000 5 54 0.1681239998 2.2874615165 0.0000 1 55 0.3673092252 4.9975358561 0.0000 1 56 0.3783628745 5.1479295972 0.0000 8 57 0.3783628759 5.1479296166 0.0000 6 58 0.3783628808 5.1479296831 0.0000 7 59 0.3784091647 5.1485594137 0.0000 4 60 0.3784091704 5.1485594909 0.0000 2 61 0.3784091791 5.1485596092 0.0000 3 62 0.3802893811 5.1741412615 0.0000 1 63 0.3802893916 5.1741414040 0.0000 1 64 0.3834724456 5.2174494008 0.0000 7 65 0.3834724513 5.2174494783 0.0000 6 66 0.3834724547 5.2174495245 0.0000 8 67 0.4070668051 5.5384695369 0.0000 7 68 0.4070668198 5.5384697363 0.0000 6 69 0.4070668285 5.5384698555 0.0000 8 70 0.4073412946 5.5422041859 0.0000 1 71 0.4095325905 5.5720185203 0.0000 4 72 0.4095326048 5.5720187146 0.0000 2 73 0.4095326228 5.5720189590 0.0000 3 74 0.4150833291 5.6475407596 0.0000 1 75 0.4150833453 5.6475409795 0.0000 1 76 0.4174211891 5.6793492145 0.0000 7 77 0.4174211902 5.6793492293 0.0000 6 78 0.4174211915 5.6793492477 0.0000 8 79 0.4319572311 5.8771236955 0.0000 7 80 0.4319572340 5.8771237339 0.0000 6 81 0.4319572352 5.8771237508 0.0000 8 Max and min values of charge density [e/bohr^3] 0.5128E-01 0.7209E-04 up Max and min values of charge density [e/bohr^3] 0.5115E-01 0.1638E-06 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -10.36523040 [Ry] Hartree Energy = 8.84296986 [Ry] Integral_{Vxc*rho} = -21.17482141 [Ry] Exc = Integral{eps_xc*rho} = -27.95750581 [Ry] Electron-Ion energy = -46.59849246 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.01597644 [eV] Total Energy = -49.72572376 [Ry] Energy/atom = -12.52885652 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1862412287 0.0032273237 0- 4 dn SRE of pot. & charge weighted pot = 0.3170027416 0.0215306478 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 367 166 165 174 94 263 247 273 total = 1749 Diagonalization time [sec] : 3.45 SPIN DOWN Number of converged eigen-pairs per representation: 23 7 7 7 3 14 14 13 total = 88 Number of matrix-vector multiplications: 416 170 170 169 124 262 272 257 total = 1840 Diagonalization time [sec] : 3.65 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0648 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2308612773 -3.1410523664 1.0000 1 2 -0.2038113070 -2.7730158804 1.0000 7 3 -0.2038113058 -2.7730158646 1.0000 6 4 -0.2038113056 -2.7730158620 1.0000 8 5 -0.1927182941 -2.6220865656 1.0000 1 6 -0.1873404194 -2.5489162788 1.0000 1 7 -0.1873404177 -2.5489162553 1.0000 1 8 -0.1831646218 -2.4921012109 1.0000 2 9 -0.1831646215 -2.4921012072 1.0000 4 10 -0.1831646214 -2.4921012058 1.0000 3 11 -0.1741543025 -2.3695086089 1.0000 7 12 -0.1741543010 -2.3695085887 1.0000 6 13 -0.1741543005 -2.3695085820 1.0000 8 14 -0.1728422904 -2.3516576347 1.0000 1 15 -0.1719359278 -2.3393258461 1.0000 1 16 -0.1719359250 -2.3393258078 1.0000 1 17 -0.1711152815 -2.3281602966 1.0000 7 18 -0.1711152814 -2.3281602955 1.0000 8 19 -0.1711152809 -2.3281602890 1.0000 6 20 -0.1674784168 -2.2786778431 1.0000 5 21 -0.1602564574 -2.1804173087 1.0000 1 22 -0.1602139911 -2.1798395205 1.0000 2 23 -0.1602139909 -2.1798395174 1.0000 4 24 -0.1602139908 -2.1798395156 1.0000 3 25 -0.1596965162 -2.1727988596 1.0000 7 26 -0.1596965142 -2.1727988326 1.0000 6 27 -0.1596965139 -2.1727988290 1.0000 8 28 -0.1491502774 -2.0293088441 1.0000 2 29 -0.1491502770 -2.0293088381 1.0000 4 30 -0.1491502768 -2.0293088365 1.0000 3 31 -0.1476145613 -2.0084141985 1.0000 5 32 -0.1475577814 -2.0076416616 1.0000 7 33 -0.1475577794 -2.0076416346 1.0000 6 34 -0.1475577788 -2.0076416269 1.0000 8 35 -0.1382725072 -1.8813080780 1.0000 1 36 0.0481082382 0.6545510670 0.0000 1 37 0.0481082425 0.6545511254 0.0000 1 38 0.0562455471 0.7652656645 0.0000 8 39 0.0562455481 0.7652656782 0.0000 6 40 0.0562455518 0.7652657280 0.0000 7 41 0.0590000616 0.8027430384 0.0000 1 42 0.0633320570 0.8616833018 0.0000 8 43 0.0633320586 0.8616833233 0.0000 6 44 0.0633320626 0.8616833778 0.0000 7 45 0.0643335230 0.8753090476 0.0000 1 46 0.0664232303 0.9037411873 0.0000 1 47 0.0664232308 0.9037411936 0.0000 1 48 0.0776700050 1.0567625535 0.0000 3 49 0.0776700134 1.0567626678 0.0000 2 50 0.0776700166 1.0567627124 0.0000 4 51 0.0847060632 1.1524937549 0.0000 8 52 0.0847060640 1.1524937650 0.0000 6 53 0.0847060681 1.1524938216 0.0000 7 54 0.0877511017 1.1939239399 0.0000 1 55 0.3818138624 5.1948830488 0.0000 7 56 0.3818138630 5.1948830578 0.0000 6 57 0.3818138633 5.1948830608 0.0000 8 58 0.3858358887 5.2496059343 0.0000 8 59 0.3858358890 5.2496059382 0.0000 6 60 0.3858358894 5.2496059440 0.0000 7 61 0.3864474674 5.2579269514 0.0000 1 62 0.3864474683 5.2579269646 0.0000 1 63 0.3909563362 5.3192737189 0.0000 4 64 0.3909563364 5.3192737216 0.0000 2 65 0.3909563371 5.3192737310 0.0000 3 66 0.3990041235 5.4287703029 0.0000 1 67 0.3997663701 5.4391412787 0.0000 2 68 0.3997663702 5.4391412792 0.0000 4 69 0.3997663711 5.4391412925 0.0000 3 70 0.4053623917 5.5152796285 0.0000 5 71 0.4059568218 5.5233673259 0.0000 7 72 0.4059568227 5.5233673384 0.0000 6 73 0.4059568227 5.5233673389 0.0000 8 74 0.4085258877 5.5583215232 0.0000 1 75 0.4258938036 5.7946259129 0.0000 3 76 0.4258938046 5.7946259268 0.0000 2 77 0.4258938046 5.7946259269 0.0000 4 78 0.4311264343 5.8658200395 0.0000 8 79 0.4311264348 5.8658200466 0.0000 6 80 0.4311264357 5.8658200585 0.0000 7 81 0.4344269011 5.9107255309 0.0000 6 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2312148927 -3.1458635870 1.0000 1 2 -0.2162822435 -2.9426929490 1.0000 1 3 -0.2162822426 -2.9426929369 1.0000 1 4 -0.2095455833 -2.8510352974 1.0000 7 5 -0.2095455800 -2.8510352528 1.0000 6 6 -0.2095455781 -2.8510352270 1.0000 8 7 -0.2061831496 -2.8052866964 1.0000 1 8 -0.2015497170 -2.7422451392 1.0000 7 9 -0.2015497161 -2.7422451267 1.0000 6 10 -0.2015497151 -2.7422451135 1.0000 8 11 -0.2004403310 -2.7271510549 1.0000 1 12 -0.2004403261 -2.7271509887 1.0000 1 13 -0.1938344036 -2.6372721280 1.0000 4 14 -0.1938344015 -2.6372721004 1.0000 2 15 -0.1938343996 -2.6372720736 1.0000 3 16 -0.1905612130 -2.5927377524 1.0000 7 17 -0.1905612064 -2.5927376619 1.0000 6 18 -0.1905612031 -2.5927376178 1.0000 8 19 -0.1896928571 -2.5809230751 1.0000 1 20 -0.0102659966 -0.1396770963 0.0000 1 21 0.0070881885 0.0964404756 0.0000 7 22 0.0070881924 0.0964405282 0.0000 6 23 0.0070881935 0.0964405428 0.0000 8 24 0.0334231867 0.4547491930 0.0000 2 25 0.0334231867 0.4547491936 0.0000 4 26 0.0334231886 0.4547492198 0.0000 3 27 0.0365445427 0.4972177388 0.0000 1 28 0.0365445438 0.4972177537 0.0000 1 29 0.0370080429 0.5035240302 0.0000 1 30 0.0470525893 0.6401881189 0.0000 7 31 0.0470525924 0.6401881618 0.0000 6 32 0.0470525936 0.6401881779 0.0000 8 33 0.0519219857 0.7064401534 0.0000 7 34 0.0519219882 0.7064401872 0.0000 8 35 0.0519219884 0.7064401892 0.0000 6 36 0.0581152386 0.7907043128 0.0000 1 37 0.0581152498 0.7907044653 0.0000 1 38 0.0607376135 0.8263838219 0.0000 5 39 0.0611995664 0.8326690609 0.0000 1 40 0.0702548136 0.9558729425 0.0000 4 41 0.0702548136 0.9558729427 0.0000 2 42 0.0702548162 0.9558729780 0.0000 3 43 0.0764759979 1.0405171327 0.0000 7 44 0.0764760058 1.0405172402 0.0000 6 45 0.0764760081 1.0405172711 0.0000 8 46 0.0991181517 1.3485817488 0.0000 1 47 0.1147512056 1.5612819525 0.0000 2 48 0.1147512056 1.5612819528 0.0000 4 49 0.1147512072 1.5612819743 0.0000 3 50 0.1151074231 1.5661285773 0.0000 7 51 0.1151074290 1.5661286579 0.0000 6 52 0.1151074311 1.5661286865 0.0000 8 53 0.1214711614 1.6527123278 0.0000 5 54 0.1522000310 2.0708031818 0.0000 1 55 0.3704489819 5.0402547574 0.0000 1 56 0.3803391816 5.1748188373 0.0000 4 57 0.3803391820 5.1748188420 0.0000 2 58 0.3803391827 5.1748188515 0.0000 3 59 0.3807159152 5.1799445986 0.0000 8 60 0.3807159156 5.1799446045 0.0000 6 61 0.3807159163 5.1799446138 0.0000 7 62 0.3823486171 5.2021588143 0.0000 1 63 0.3823486187 5.2021588367 0.0000 1 64 0.3853096556 5.2424461127 0.0000 7 65 0.3853096561 5.2424461193 0.0000 6 66 0.3853096564 5.2424461224 0.0000 8 67 0.4102216630 5.5813939028 0.0000 7 68 0.4102216642 5.5813939189 0.0000 6 69 0.4102216648 5.5813939271 0.0000 8 70 0.4105253045 5.5855251882 0.0000 1 71 0.4125323594 5.6128327759 0.0000 4 72 0.4125323601 5.6128327845 0.0000 2 73 0.4125323608 5.6128327945 0.0000 3 74 0.4177951739 5.6844375764 0.0000 1 75 0.4177951759 5.6844376038 0.0000 1 76 0.4203408242 5.7190731865 0.0000 6 77 0.4203408244 5.7190731889 0.0000 7 78 0.4203408249 5.7190731958 0.0000 8 79 0.4341997872 5.9076354648 0.0000 7 80 0.4341997884 5.9076354808 0.0000 6 81 0.4341997897 5.9076354981 0.0000 8 Max and min values of charge density [e/bohr^3] 0.5124E-01 0.7572E-04 up Max and min values of charge density [e/bohr^3] 0.5004E-01 0.3094E-06 dn Hartree potential time [sec]: 0.08 Eigenvalue Energy = -9.82219747 [Ry] Hartree Energy = 8.71265920 [Ry] Integral_{Vxc*rho} = -20.87041492 [Ry] Exc = Integral{eps_xc*rho} = -27.79659259 [Ry] Electron-Ion energy = -46.21973394 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00040173 [eV] Total Energy = -49.72731816 [Ry] Energy/atom = -12.52925825 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.2507065677 0.0033431289 0- 5 dn SRE of pot. & charge weighted pot = 0.1792606073 0.0043816966 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 341 187 167 168 95 280 262 281 total = 1781 Diagonalization time [sec] : 3.50 SPIN DOWN Number of converged eigen-pairs per representation: 23 7 7 7 3 14 14 13 total = 88 Number of matrix-vector multiplications: 307 168 161 174 125 270 262 265 total = 1732 Number of converged eigen-pairs per representation: 23 7 7 7 3 14 14 16 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 0 265 total = 265 Diagonalization time [sec] : 3.93 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0666 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2336572128 -3.1790933064 1.0000 1 2 -0.2070946753 -2.8176887333 1.0000 6 3 -0.2070946745 -2.8176887229 1.0000 8 4 -0.2070946744 -2.8176887214 1.0000 7 5 -0.1954821918 -2.6596916053 1.0000 1 6 -0.1897088346 -2.5811404613 1.0000 1 7 -0.1897088293 -2.5811403896 1.0000 1 8 -0.1868817413 -2.5426755955 1.0000 4 9 -0.1868817394 -2.5426755706 1.0000 2 10 -0.1868817386 -2.5426755588 1.0000 3 11 -0.1774544417 -2.4144096432 1.0000 8 12 -0.1774544414 -2.4144096382 1.0000 6 13 -0.1774544393 -2.4144096097 1.0000 7 14 -0.1758288291 -2.3922918831 1.0000 1 15 -0.1744219317 -2.3731499183 1.0000 1 16 -0.1744219260 -2.3731498412 1.0000 1 17 -0.1742286177 -2.3705197263 1.0000 7 18 -0.1742286161 -2.3705197052 1.0000 6 19 -0.1742286129 -2.3705196619 1.0000 8 20 -0.1714732158 -2.3330302790 1.0000 5 21 -0.1639510314 -2.2306849437 1.0000 4 22 -0.1639510300 -2.2306849235 1.0000 2 23 -0.1639510294 -2.2306849156 1.0000 3 24 -0.1629032247 -2.2164286946 1.0000 1 25 -0.1627702770 -2.2146198343 1.0000 6 26 -0.1627702756 -2.2146198152 1.0000 7 27 -0.1627702754 -2.2146198125 1.0000 8 28 -0.1528771765 -2.0800162884 1.0000 4 29 -0.1528771734 -2.0800162458 1.0000 2 30 -0.1528771719 -2.0800162249 1.0000 3 31 -0.1516580431 -2.0634290029 1.0000 5 32 -0.1509246113 -2.0534500760 1.0000 6 33 -0.1509246112 -2.0534500755 1.0000 8 34 -0.1509246086 -2.0534500392 1.0000 7 35 -0.1415129193 -1.9253964772 1.0000 1 36 0.0674148641 0.9172331582 0.0000 1 37 0.0674148678 0.9172332087 0.0000 1 38 0.0762899305 1.0379855366 0.0000 8 39 0.0762899377 1.0379856344 0.0000 6 40 0.0762899483 1.0379857784 0.0000 7 41 0.0767555594 1.0443207907 0.0000 1 42 0.0848724527 1.1547576163 0.0000 1 43 0.0853381910 1.1610943592 0.0000 8 44 0.0853381959 1.1610944255 0.0000 6 45 0.0853382018 1.1610945062 0.0000 7 46 0.0868279460 1.1813636677 0.0000 1 47 0.0868279552 1.1813637925 0.0000 1 48 0.1011300439 1.3759551516 0.0000 3 49 0.1011300568 1.3759553263 0.0000 2 50 0.1011300673 1.3759554703 0.0000 4 51 0.1071548432 1.4579273652 0.0000 8 52 0.1071548524 1.4579274906 0.0000 6 53 0.1071548674 1.4579276944 0.0000 7 54 0.1099553065 1.4960299092 0.0000 1 55 0.3797002656 5.1661258738 0.0000 8 56 0.3797002661 5.1661258805 0.0000 6 57 0.3797002674 5.1661258982 0.0000 7 58 0.3843128618 5.2288839345 0.0000 7 59 0.3843128624 5.2288839428 0.0000 6 60 0.3843128627 5.2288839474 0.0000 8 61 0.3847393157 5.2346861817 0.0000 1 62 0.3847393177 5.2346862089 0.0000 1 63 0.3901254966 5.3079694815 0.0000 3 64 0.3901254974 5.3079694920 0.0000 2 65 0.3901254975 5.3079694933 0.0000 4 66 0.3979582032 5.4145397216 0.0000 4 67 0.3979582056 5.4145397531 0.0000 2 68 0.3979582067 5.4145397682 0.0000 3 69 0.3993375874 5.4333073467 0.0000 1 70 0.4038227987 5.4943322340 0.0000 5 71 0.4049292068 5.5093858020 0.0000 7 72 0.4049292074 5.5093858095 0.0000 6 73 0.4049292089 5.5093858311 0.0000 8 74 0.4078451220 5.5490591606 0.0000 1 75 0.4270037937 5.8097282158 0.0000 3 76 0.4270037964 5.8097282533 0.0000 2 77 0.4270037988 5.8097282861 0.0000 4 78 0.4339710947 5.9045239206 0.0000 7 79 0.4339710952 5.9045239269 0.0000 6 80 0.4339710952 5.9045239276 0.0000 8 81 0.4375104883 5.9526802011 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2348204170 -3.1949196302 1.0000 1 2 -0.2202984969 -2.9973372887 1.0000 1 3 -0.2202984920 -2.9973372229 1.0000 1 4 -0.2136720431 -2.9071790839 1.0000 8 5 -0.2136720335 -2.9071789532 1.0000 6 6 -0.2136720188 -2.9071787528 1.0000 7 7 -0.2104544838 -2.8634016162 1.0000 1 8 -0.2056683187 -2.7982820111 1.0000 8 9 -0.2056683117 -2.7982819150 1.0000 6 10 -0.2056683027 -2.7982817932 1.0000 7 11 -0.2050129785 -2.7893655833 1.0000 1 12 -0.2050129668 -2.7893654241 1.0000 1 13 -0.1980437217 -2.6945432681 1.0000 3 14 -0.1980437033 -2.6945430184 1.0000 2 15 -0.1980436888 -2.6945428216 1.0000 4 16 -0.1952389407 -2.6563819787 1.0000 8 17 -0.1952389278 -2.6563818032 1.0000 6 18 -0.1952389058 -2.6563815040 1.0000 7 19 -0.1944063534 -2.6450539627 1.0000 1 20 -0.0031561967 -0.0429425814 0.0000 1 21 0.0151766169 0.2064900146 0.0000 7 22 0.0151766176 0.2064900241 0.0000 6 23 0.0151766194 0.2064900479 0.0000 8 24 0.0426134105 0.5797895412 0.0000 4 25 0.0426134129 0.5797895734 0.0000 2 26 0.0426134148 0.5797895986 0.0000 3 27 0.0458828291 0.6242725966 0.0000 1 28 0.0458828361 0.6242726919 0.0000 1 29 0.0459911540 0.6257464433 0.0000 1 30 0.0570667760 0.7764391408 0.0000 8 31 0.0570667761 0.7764391425 0.0000 6 32 0.0570667774 0.7764391598 0.0000 7 33 0.0624742769 0.8500125163 0.0000 7 34 0.0624742796 0.8500125539 0.0000 6 35 0.0624742829 0.8500125982 0.0000 8 36 0.0685598782 0.9328119904 0.0000 1 37 0.0685598797 0.9328120113 0.0000 1 38 0.0711643986 0.9682485741 0.0000 5 39 0.0715945808 0.9741015481 0.0000 1 40 0.0817149910 1.1117978245 0.0000 4 41 0.0817149934 1.1117978565 0.0000 2 42 0.0817149949 1.1117978780 0.0000 3 43 0.0881060301 1.1987530248 0.0000 7 44 0.0881060307 1.1987530323 0.0000 6 45 0.0881060332 1.1987530664 0.0000 8 46 0.1091353616 1.4848739030 0.0000 1 47 0.1253187076 1.7050612718 0.0000 4 48 0.1253187097 1.7050613000 0.0000 2 49 0.1253187114 1.7050613242 0.0000 3 50 0.1256295920 1.7092911026 0.0000 6 51 0.1256295926 1.7092911115 0.0000 7 52 0.1256295929 1.7092911154 0.0000 8 53 0.1319432432 1.7951933777 0.0000 5 54 0.1622300216 2.2072692276 0.0000 1 55 0.3691706198 5.0228616195 0.0000 1 56 0.3792305894 5.1597355536 0.0000 3 57 0.3792305920 5.1597355890 0.0000 2 58 0.3792305936 5.1597356101 0.0000 4 59 0.3796383711 5.1652837500 0.0000 7 60 0.3796383719 5.1652837602 0.0000 6 61 0.3796383720 5.1652837619 0.0000 8 62 0.3813232825 5.1882083172 0.0000 1 63 0.3844546439 5.2308129938 0.0000 8 64 0.3844546449 5.2308130079 0.0000 6 65 0.3844546467 5.2308130321 0.0000 7 66 0.4106597736 5.5873547479 0.0000 8 67 0.4106597766 5.5873547885 0.0000 6 68 0.4106597815 5.5873548547 0.0000 7 69 0.4110037382 5.5920346614 0.0000 1 70 0.4128172804 5.6167093530 0.0000 3 71 0.4128172864 5.6167094351 0.0000 2 72 0.4128172915 5.6167095042 0.0000 4 73 0.4190936372 5.7021042094 0.0000 1 74 0.4210717438 5.7290179313 0.0000 8 75 0.4210717447 5.7290179446 0.0000 6 76 0.4210717460 5.7290179620 0.0000 7 77 0.4340924448 5.9061749858 0.0000 6 78 0.4340924449 5.9061749870 0.0000 8 79 0.4340924451 5.9061749899 0.0000 7 80 0.4366833278 5.9414260208 0.0000 1 81 0.4379828510 5.9591070741 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7237E-04 up Max and min values of charge density [e/bohr^3] 0.5018E-01 0.2516E-06 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -10.01749795 [Ry] Hartree Energy = 8.73927378 [Ry] Integral_{Vxc*rho} = -20.96422431 [Ry] Exc = Integral{eps_xc*rho} = -27.84048027 [Ry] Electron-Ion energy = -46.28787691 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00015851 [eV] Total Energy = -49.72794727 [Ry] Energy/atom = -12.52941676 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0183892593 0.0006364729 0- 6 dn SRE of pot. & charge weighted pot = 0.0158149656 0.0003643139 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 354 168 167 166 101 245 280 256 total = 1737 Diagonalization time [sec] : 3.42 SPIN DOWN Number of converged eigen-pairs per representation: 22 7 7 7 3 14 14 14 total = 88 Number of matrix-vector multiplications: 414 168 163 170 125 251 261 264 total = 1816 Number of converged eigen-pairs per representation: 27 7 7 7 3 14 14 14 total = 93 Number of matrix-vector multiplications: 470 0 0 0 0 0 0 0 total = 470 Diagonalization time [sec] : 4.72 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0665 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2332013632 -3.1728911076 1.0000 1 2 -0.2064830631 -2.8093672593 1.0000 6 3 -0.2064830630 -2.8093672586 1.0000 8 4 -0.2064830628 -2.8093672559 1.0000 7 5 -0.1948457144 -2.6510318211 1.0000 1 6 -0.1892827593 -2.5753433659 1.0000 1 7 -0.1892827584 -2.5753433547 1.0000 1 8 -0.1861104688 -2.5321818170 1.0000 4 9 -0.1861104686 -2.5321818136 1.0000 2 10 -0.1861104685 -2.5321818127 1.0000 3 11 -0.1766850745 -2.4039417864 1.0000 8 12 -0.1766850744 -2.4039417848 1.0000 6 13 -0.1766850739 -2.4039417787 1.0000 7 14 -0.1752852466 -2.3848960080 1.0000 1 15 -0.1740743354 -2.3684205926 1.0000 1 16 -0.1740743343 -2.3684205781 1.0000 1 17 -0.1735585121 -2.3614024042 1.0000 7 18 -0.1735585120 -2.3614024026 1.0000 6 19 -0.1735585116 -2.3614023968 1.0000 8 20 -0.1706023896 -2.3211819920 1.0000 5 21 -0.1630322709 -2.2181844721 1.0000 4 22 -0.1630322708 -2.2181844694 1.0000 2 23 -0.1630322707 -2.2181844690 1.0000 3 24 -0.1625633404 -2.2118042973 1.0000 1 25 -0.1621697244 -2.2064488356 1.0000 6 26 -0.1621697242 -2.2064488338 1.0000 8 27 -0.1621697239 -2.2064488300 1.0000 7 28 -0.1521479915 -2.0700951430 1.0000 4 29 -0.1521479911 -2.0700951373 1.0000 2 30 -0.1521479910 -2.0700951356 1.0000 3 31 -0.1507772816 -2.0514455379 1.0000 5 32 -0.1503849486 -2.0461075343 1.0000 8 33 -0.1503849486 -2.0461075331 1.0000 6 34 -0.1503849480 -2.0461075253 1.0000 7 35 -0.1410417156 -1.9189853740 1.0000 1 36 0.0648713575 0.8826267161 0.0000 1 37 0.0648713585 0.8826267299 0.0000 1 38 0.0736589778 1.0021893201 0.0000 8 39 0.0736589791 1.0021893383 0.0000 6 40 0.0736589814 1.0021893692 0.0000 7 41 0.0744047990 1.0123368136 0.0000 1 42 0.0821475020 1.1176824832 0.0000 1 43 0.0824340939 1.1215817954 0.0000 8 44 0.0824340950 1.1215818091 0.0000 6 45 0.0824340964 1.1215818289 0.0000 7 46 0.0841012988 1.1442654512 0.0000 1 47 0.0841013005 1.1442654744 0.0000 1 48 0.0980470160 1.3340080898 0.0000 3 49 0.0980470191 1.3340081323 0.0000 2 50 0.0980470213 1.3340081618 0.0000 4 51 0.1041642959 1.4172385775 0.0000 8 52 0.1041642976 1.4172386006 0.0000 6 53 0.1041643008 1.4172386443 0.0000 7 54 0.1069501527 1.4551423870 0.0000 1 55 0.3799811896 5.1699480696 0.0000 8 56 0.3799811897 5.1699480710 0.0000 6 57 0.3799811899 5.1699480741 0.0000 7 58 0.3845251343 5.2317720726 0.0000 7 59 0.3845251344 5.2317720737 0.0000 6 60 0.3845251344 5.2317720742 0.0000 8 61 0.3849672048 5.2377867953 0.0000 1 62 0.3849672051 5.2377867998 0.0000 1 63 0.3902511347 5.3096788882 0.0000 3 64 0.3902511348 5.3096788898 0.0000 2 65 0.3902511348 5.3096788901 0.0000 4 66 0.3982160927 5.4180485143 0.0000 4 67 0.3982160931 5.4180485201 0.0000 3 68 0.3982160933 5.4180485223 0.0000 2 69 0.3992530693 5.4321574098 0.0000 1 70 0.4041314745 5.4985320163 0.0000 5 71 0.4050923498 5.5116054925 0.0000 7 72 0.4050923498 5.5116054929 0.0000 6 73 0.4050923500 5.5116054955 0.0000 8 74 0.4078921895 5.5496995518 0.0000 1 75 0.4269757964 5.8093472904 0.0000 3 76 0.4269757970 5.8093472987 0.0000 2 77 0.4269757974 5.8093473037 0.0000 4 78 0.4336751229 5.9004969866 0.0000 7 79 0.4336751236 5.9004969962 0.0000 8 80 0.4336751236 5.9004969965 0.0000 6 81 0.4371098598 5.9472293305 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2344240905 -3.1895272911 1.0000 1 2 -0.2198908327 -2.9917906911 1.0000 1 3 -0.2198908318 -2.9917906799 1.0000 1 4 -0.2132438785 -2.9013535625 1.0000 8 5 -0.2132438772 -2.9013535438 1.0000 6 6 -0.2132438750 -2.9013535149 1.0000 7 7 -0.2100225902 -2.8575253582 1.0000 1 8 -0.2052909802 -2.7931480187 1.0000 8 9 -0.2052909792 -2.7931480044 1.0000 6 10 -0.2052909778 -2.7931479861 1.0000 7 11 -0.2044995603 -2.7823801170 1.0000 1 12 -0.2044995586 -2.7823800948 1.0000 1 13 -0.1976553190 -2.6892587387 1.0000 3 14 -0.1976553162 -2.6892587012 1.0000 2 15 -0.1976553140 -2.6892586718 1.0000 4 16 -0.1947147967 -2.6492505805 1.0000 8 17 -0.1947147948 -2.6492505556 1.0000 6 18 -0.1947147917 -2.6492505128 1.0000 7 19 -0.1938894771 -2.6380214481 1.0000 1 20 -0.0043043969 -0.0585647632 0.0000 1 21 0.0141780043 0.1929030906 0.0000 7 22 0.0141780045 0.1929030940 0.0000 6 23 0.0141780048 0.1929030976 0.0000 8 24 0.0416695810 0.5669479851 0.0000 4 25 0.0416695813 0.5669479898 0.0000 2 26 0.0416695817 0.5669479950 0.0000 3 27 0.0448624853 0.6103900023 0.0000 1 28 0.0448624864 0.6103900173 0.0000 1 29 0.0452456572 0.6156033631 0.0000 1 30 0.0561162975 0.7635071207 0.0000 6 31 0.0561162975 0.7635071208 0.0000 8 32 0.0561162976 0.7635071216 0.0000 7 33 0.0613868489 0.8352171888 0.0000 7 34 0.0613868495 0.8352171967 0.0000 6 35 0.0613868500 0.8352172032 0.0000 8 36 0.0670869778 0.9127720029 0.0000 1 37 0.0670869781 0.9127720062 0.0000 1 38 0.0702038073 0.9551789620 0.0000 5 39 0.0704055362 0.9579236446 0.0000 1 40 0.0806392781 1.0971618900 0.0000 4 41 0.0806392785 1.0971618948 0.0000 2 42 0.0806392788 1.0971619001 0.0000 3 43 0.0867217584 1.1799189010 0.0000 7 44 0.0867217589 1.1799189070 0.0000 6 45 0.0867217593 1.1799189129 0.0000 8 46 0.1073901050 1.4611282909 0.0000 1 47 0.1237822686 1.6841567908 0.0000 4 48 0.1237822690 1.6841567950 0.0000 2 49 0.1237822693 1.6841568001 0.0000 3 50 0.1239896451 1.6869783130 0.0000 7 51 0.1239896453 1.6869783155 0.0000 6 52 0.1239896455 1.6869783182 0.0000 8 53 0.1304101887 1.7743349458 0.0000 5 54 0.1603575770 2.1817931216 0.0000 1 55 0.3693110380 5.0247721209 0.0000 1 56 0.3794034780 5.1620878414 0.0000 3 57 0.3794034784 5.1620878464 0.0000 2 58 0.3794034786 5.1620878495 0.0000 4 59 0.3798121939 5.1676487482 0.0000 7 60 0.3798121940 5.1676487496 0.0000 6 61 0.3798121940 5.1676487497 0.0000 8 62 0.3814713446 5.1902228200 0.0000 1 63 0.3814713448 5.1902228236 0.0000 1 64 0.3845802489 5.2325219506 0.0000 8 65 0.3845802491 5.2325219525 0.0000 6 66 0.3845802493 5.2325219559 0.0000 7 67 0.4106988551 5.5878864825 0.0000 8 68 0.4106988555 5.5878864884 0.0000 6 69 0.4106988562 5.5878864979 0.0000 7 70 0.4109799300 5.5917107314 0.0000 1 71 0.4129031040 5.6178770520 0.0000 3 72 0.4129031050 5.6178770657 0.0000 2 73 0.4129031057 5.6178770756 0.0000 4 74 0.4189118985 5.6996315091 0.0000 1 75 0.4189118990 5.6996315161 0.0000 1 76 0.4209716931 5.7276566626 0.0000 8 77 0.4209716933 5.7276566646 0.0000 6 78 0.4209716934 5.7276566666 0.0000 7 79 0.4341398189 5.9068195482 0.0000 8 80 0.4341398190 5.9068195494 0.0000 6 81 0.4341398190 5.9068195498 0.0000 7 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7301E-04 up Max and min values of charge density [e/bohr^3] 0.5017E-01 0.2596E-06 dn Hartree potential time [sec]: 0.07 Eigenvalue Energy = -9.98657924 [Ry] Hartree Energy = 8.73476143 [Ry] Integral_{Vxc*rho} = -20.95014528 [Ry] Exc = Integral{eps_xc*rho} = -27.83380720 [Ry] Electron-Ion energy = -46.27594363 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = 0.00000105 [eV] Total Energy = -49.72794309 [Ry] Energy/atom = -12.52941570 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0278367567 0.0003138848 0- 7 dn SRE of pot. & charge weighted pot = 0.0220929579 0.0006699048 SPIN UP Number of converged eigen-pairs per representation: 21 8 8 8 4 13 13 13 total = 88 Number of matrix-vector multiplications: 366 175 164 189 95 262 264 272 total = 1787 Diagonalization time [sec] : 3.53 SPIN DOWN Number of converged eigen-pairs per representation: 23 7 7 7 3 14 13 14 total = 88 Number of matrix-vector multiplications: 305 168 170 192 118 261 265 271 total = 1750 Number of converged eigen-pairs per representation: 23 7 7 7 3 14 16 14 total = 91 Number of matrix-vector multiplications: 0 0 0 0 0 0 255 0 total = 255 Diagonalization time [sec] : 3.94 Electrons in up, down spins: 35.00 19.00 Net magnetic moment (in Bohr magnetons): 16.00 Fermi level at -0.0667 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2334771497 -3.1766434038 1.0000 1 2 -0.2067570859 -2.8130955594 1.0000 8 3 -0.2067570858 -2.8130955575 1.0000 6 4 -0.2067570856 -2.8130955558 1.0000 7 5 -0.1950227644 -2.6534407282 1.0000 1 6 -0.1894982976 -2.5782759380 1.0000 1 7 -0.1894982973 -2.5782759339 1.0000 1 8 -0.1863741116 -2.5357688869 1.0000 3 9 -0.1863741114 -2.5357688846 1.0000 2 10 -0.1863741112 -2.5357688822 1.0000 4 11 -0.1768821546 -2.4066232187 1.0000 8 12 -0.1768821545 -2.4066232177 1.0000 6 13 -0.1768821545 -2.4066232172 1.0000 7 14 -0.1755503326 -2.3885027156 1.0000 1 15 -0.1743463516 -2.3721215902 1.0000 1 16 -0.1743463515 -2.3721215892 1.0000 1 17 -0.1737689005 -2.3642649064 1.0000 8 18 -0.1737689002 -2.3642649024 1.0000 6 19 -0.1737688999 -2.3642648983 1.0000 7 20 -0.1708627300 -2.3247241319 1.0000 5 21 -0.1632222699 -2.2207695600 1.0000 3 22 -0.1632222698 -2.2207695581 1.0000 2 23 -0.1632222696 -2.2207695562 1.0000 4 24 -0.1628701652 -2.2159788934 1.0000 1 25 -0.1624101984 -2.2097206774 1.0000 8 26 -0.1624101981 -2.2097206737 1.0000 6 27 -0.1624101979 -2.2097206705 1.0000 7 28 -0.1524325043 -2.0739661675 1.0000 3 29 -0.1524325040 -2.0739661636 1.0000 2 30 -0.1524325038 -2.0739661596 1.0000 4 31 -0.1510386925 -2.0550022424 1.0000 5 32 -0.1507069881 -2.0504891387 1.0000 8 33 -0.1507069879 -2.0504891366 1.0000 6 34 -0.1507069878 -2.0504891350 1.0000 7 35 -0.1413844179 -1.9236481136 1.0000 1 36 0.0669353905 0.9107095357 0.0000 1 37 0.0669353908 0.9107095407 0.0000 1 38 0.0758124611 1.0314891836 0.0000 7 39 0.0758124619 1.0314891941 0.0000 6 40 0.0758124625 1.0314892017 0.0000 8 41 0.0762964083 1.0380736716 0.0000 1 42 0.0843533249 1.1476944676 0.0000 1 43 0.0848065420 1.1538608485 0.0000 7 44 0.0848065424 1.1538608549 0.0000 6 45 0.0848065428 1.1538608602 0.0000 8 46 0.0862858734 1.1739883366 0.0000 1 47 0.0862858740 1.1739883448 0.0000 1 48 0.1005924035 1.3686401234 0.0000 4 49 0.1005924043 1.3686401348 0.0000 2 50 0.1005924053 1.3686401486 0.0000 3 51 0.1065814031 1.4501252542 0.0000 7 52 0.1065814041 1.4501252681 0.0000 6 53 0.1065814048 1.4501252777 0.0000 8 54 0.1093116530 1.4872724880 0.0000 1 55 0.3797372319 5.1666288297 0.0000 7 56 0.3797372319 5.1666288300 0.0000 6 57 0.3797372319 5.1666288300 0.0000 8 58 0.3843563545 5.2294756878 0.0000 8 59 0.3843563545 5.2294756880 0.0000 6 60 0.3843563545 5.2294756884 0.0000 7 61 0.3847722519 5.2351343046 0.0000 1 62 0.3847722520 5.2351343061 0.0000 1 63 0.3901622768 5.3084699060 0.0000 3 64 0.3901622768 5.3084699063 0.0000 4 65 0.3901622769 5.3084699066 0.0000 2 66 0.3980193410 5.4153715503 0.0000 3 67 0.3980193413 5.4153715538 0.0000 2 68 0.3980193415 5.4153715572 0.0000 4 69 0.3992650655 5.4323206286 0.0000 1 70 0.4040134129 5.4969256928 0.0000 5 71 0.4049850594 5.5101457211 0.0000 8 72 0.4049850596 5.5101457237 0.0000 6 73 0.4049850598 5.5101457264 0.0000 7 74 0.4077792603 5.5481630598 0.0000 1 75 0.4271439408 5.8116350303 0.0000 4 76 0.4271439411 5.8116350335 0.0000 2 77 0.4271439414 5.8116350374 0.0000 3 78 0.4340355851 5.9054013636 0.0000 7 79 0.4340355853 5.9054013671 0.0000 8 80 0.4340355862 5.9054013791 0.0000 6 81 0.4374751440 5.9521993139 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -0.2349332325 -3.1964545747 1.0000 1 2 -0.2204699483 -2.9996700227 1.0000 1 3 -0.2204699478 -2.9996700157 1.0000 1 4 -0.2138333050 -2.9093731815 1.0000 7 5 -0.2138333039 -2.9093731660 1.0000 6 6 -0.2138333031 -2.9093731554 1.0000 8 7 -0.2106371790 -2.8658873305 1.0000 1 8 -0.2059063561 -2.8015207003 1.0000 7 9 -0.2059063554 -2.8015206899 1.0000 6 10 -0.2059063548 -2.8015206819 1.0000 8 11 -0.2051246975 -2.7908856090 1.0000 1 12 -0.2051246967 -2.7908855980 1.0000 1 13 -0.1982825850 -2.6977931950 1.0000 4 14 -0.1982825838 -2.6977931787 1.0000 2 15 -0.1982825822 -2.6977931574 1.0000 3 16 -0.1953551649 -2.6579633028 1.0000 7 17 -0.1953551633 -2.6579632809 1.0000 6 18 -0.1953551623 -2.6579632671 1.0000 8 19 -0.1945416326 -2.6468945455 1.0000 1 20 -0.0036535483 -0.0497094471 0.0000 1 21 0.0150915367 0.2053324301 0.0000 8 22 0.0150915370 0.2053324340 0.0000 6 23 0.0150915373 0.2053324387 0.0000 7 24 0.0428157787 0.5825429215 0.0000 3 25 0.0428157790 0.5825429255 0.0000 2 26 0.0428157792 0.5825429288 0.0000 4 27 0.0459947141 0.6257948811 0.0000 1 28 0.0459947147 0.6257948899 0.0000 1 29 0.0464670683 0.6322216380 0.0000 1 30 0.0574140556 0.7811641572 0.0000 8 31 0.0574140557 0.7811641584 0.0000 6 32 0.0574140558 0.7811641598 0.0000 7 33 0.0627120759 0.8532479621 0.0000 8 34 0.0627120762 0.8532479663 0.0000 6 35 0.0627120766 0.8532479717 0.0000 7 36 0.0681645997 0.9274339106 0.0000 1 37 0.0681646004 0.9274339207 0.0000 1 38 0.0715660836 0.9737138205 0.0000 5 39 0.0716374925 0.9746853948 0.0000 1 40 0.0821407712 1.1175909050 0.0000 3 41 0.0821407715 1.1175909087 0.0000 2 42 0.0821407717 1.1175909118 0.0000 4 43 0.0880778569 1.1983697055 0.0000 8 44 0.0880778573 1.1983697114 0.0000 6 45 0.0880778579 1.1983697188 0.0000 7 46 0.1082438015 1.4727435144 0.0000 1 47 0.1248734149 1.6990027085 0.0000 3 48 0.1248734152 1.6990027122 0.0000 2 49 0.1248734154 1.6990027149 0.0000 4 50 0.1250006455 1.7007337824 0.0000 8 51 0.1250006458 1.7007337863 0.0000 6 52 0.1250006461 1.7007337913 0.0000 7 53 0.1314898418 1.7890244894 0.0000 5 54 0.1611497182 2.1925708357 0.0000 1 55 0.3691466332 5.0225352620 0.0000 1 56 0.3792894729 5.1605367097 0.0000 4 57 0.3792894730 5.1605367114 0.0000 2 58 0.3792894732 5.1605367141 0.0000 3 59 0.3797032673 5.1661667145 0.0000 6 60 0.3797032673 5.1661667146 0.0000 7 61 0.3797032673 5.1661667149 0.0000 8 62 0.3813583296 5.1886851605 0.0000 1 63 0.3844869908 5.2312530991 0.0000 7 64 0.3844869909 5.2312531010 0.0000 6 65 0.3844869910 5.2312531021 0.0000 8 66 0.4108002430 5.5892659462 0.0000 7 67 0.4108002434 5.5892659517 0.0000 6 68 0.4108002437 5.5892659553 0.0000 8 69 0.4110536932 5.5927143392 0.0000 1 70 0.4130006069 5.6192036578 0.0000 4 71 0.4130006074 5.6192036642 0.0000 2 72 0.4130006081 5.6192036742 0.0000 3 73 0.4190493272 5.7015013359 0.0000 1 74 0.4210440102 5.7286405935 0.0000 6 75 0.4210440103 5.7286405948 0.0000 7 76 0.4210440103 5.7286405951 0.0000 8 77 0.4341335304 5.9067339885 0.0000 8 78 0.4341335305 5.9067339893 0.0000 6 79 0.4341335306 5.9067339902 0.0000 7 80 0.4366621916 5.9411384458 0.0000 1 81 0.4378165384 5.9568442583 0.0000 1 Max and min values of charge density [e/bohr^3] 0.5123E-01 0.7279E-04 up Max and min values of charge density [e/bohr^3] 0.5020E-01 0.2536E-06 dn Hartree potential time [sec]: 0.08 Eigenvalue Energy = -10.00699174 [Ry] Hartree Energy = 8.73739601 [Ry] Integral_{Vxc*rho} = -20.95961479 [Ry] Exc = Integral{eps_xc*rho} = -27.83821706 [Ry] Electron-Ion energy = -46.28261993 [Ry] Ion-Ion Energy = -24.18955615 [Ry] Alpha Energy = 0.08538095 [Ry] (E(new)-E(old))/atom = -0.00000199 [eV] Total Energy = -49.72795098 [Ry] Energy/atom = -12.52941769 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0007604127 0.0000342148 0- 8 dn SRE of pot. & charge weighted pot = 0.0008680565 0.0000219785 Time for self-consistent field [sec] : 75.77 Coordinates, forces, torque ============================ symmetrizing forces according to symmetry operations total (net) force [Ry/bohr]: 0.000000 0.000000 0.000000 coordinates and total forces (after setting net force to zero) -atom- ----x---- ----y---- ----z----- ----Fx---- ----Fy---- ----Fz--- [bohr] [Ry/bohr] 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 8.124110 0.000000 0.000000 0.004994 0.000000 0.000000 3 -8.124110 0.000000 0.000000 -0.004994 0.000000 0.000000 4 0.000000 8.124110 0.000000 0.000000 0.004994 0.000000 5 8.124110 8.124110 0.000000 0.002471 0.002471 0.000000 6 -8.124110 8.124110 0.000000 -0.002471 0.002471 0.000000 7 0.000000 -8.124110 0.000000 0.000000 -0.004994 0.000000 8 8.124110 -8.124110 0.000000 0.002471 -0.002471 0.000000 9 -8.124110 -8.124110 0.000000 -0.002471 -0.002471 0.000000 10 0.000000 0.000000 8.124110 0.000000 0.000000 0.004994 11 8.124110 0.000000 8.124110 0.002471 0.000000 0.002471 12 -8.124110 0.000000 8.124110 -0.002471 0.000000 0.002471 13 0.000000 8.124110 8.124110 0.000000 0.002471 0.002471 14 8.124110 8.124110 8.124110 0.000483 0.000483 0.000483 15 -8.124110 8.124110 8.124110 -0.000483 0.000483 0.000483 16 0.000000 -8.124110 8.124110 0.000000 -0.002471 0.002471 17 8.124110 -8.124110 8.124110 0.000483 -0.000483 0.000483 18 -8.124110 -8.124110 8.124110 -0.000483 -0.000483 0.000483 19 0.000000 0.000000 -8.124110 0.000000 0.000000 -0.004994 20 8.124110 0.000000 -8.124110 0.002471 0.000000 -0.002471 21 -8.124110 0.000000 -8.124110 -0.002471 0.000000 -0.002471 22 0.000000 8.124110 -8.124110 0.000000 0.002471 -0.002471 23 8.124110 8.124110 -8.124110 0.000483 0.000483 -0.000483 24 -8.124110 8.124110 -8.124110 -0.000483 0.000483 -0.000483 25 0.000000 -8.124110 -8.124110 0.000000 -0.002471 -0.002471 26 8.124110 -8.124110 -8.124110 0.000483 -0.000483 -0.000483 27 -8.124110 -8.124110 -8.124110 -0.000483 -0.000483 -0.000483 28 4.062055 4.062055 4.062055 0.000105 0.000105 0.000105 29 -12.186164 4.062055 4.062055 0.000000 -0.001468 -0.001468 30 -4.062055 4.062055 4.062055 -0.000105 0.000105 0.000105 31 4.062055 -12.186164 4.062055 -0.001468 0.000000 -0.001468 32 -12.186164 -12.186164 4.062055 0.000000 0.000000 -0.002952 33 -4.062055 -12.186164 4.062055 0.001468 0.000000 -0.001468 34 4.062055 -4.062055 4.062055 0.000105 -0.000105 0.000105 35 -12.186164 -4.062055 4.062055 0.000000 0.001468 -0.001468 36 -4.062055 -4.062055 4.062055 -0.000105 -0.000105 0.000105 37 4.062055 4.062055 -12.186164 -0.001468 -0.001468 0.000000 38 -12.186164 4.062055 -12.186164 0.000000 -0.002952 0.000000 39 -4.062055 4.062055 -12.186164 0.001468 -0.001468 0.000000 40 4.062055 -12.186164 -12.186164 -0.002952 0.000000 0.000000 41 -12.186164 -12.186164 -12.186164 0.000000 0.000000 0.000000 42 -4.062055 -12.186164 -12.186164 0.002952 0.000000 0.000000 43 4.062055 -4.062055 -12.186164 -0.001468 0.001468 0.000000 44 -12.186164 -4.062055 -12.186164 0.000000 0.002952 0.000000 45 -4.062055 -4.062055 -12.186164 0.001468 0.001468 0.000000 46 4.062055 4.062055 -4.062055 0.000105 0.000105 -0.000105 47 -12.186164 4.062055 -4.062055 0.000000 -0.001468 0.001468 48 -4.062055 4.062055 -4.062055 -0.000105 0.000105 -0.000105 49 4.062055 -12.186164 -4.062055 -0.001468 0.000000 0.001468 50 -12.186164 -12.186164 -4.062055 0.000000 0.000000 0.002952 51 -4.062055 -12.186164 -4.062055 0.001468 0.000000 0.001468 52 4.062055 -4.062055 -4.062055 0.000105 -0.000105 -0.000105 53 -12.186164 -4.062055 -4.062055 0.000000 0.001468 0.001468 54 -4.062055 -4.062055 -4.062055 -0.000105 -0.000105 -0.000105 Time for movement 0 is [sec]: 76.02 ================================================================= Total CPU time [sec] : 79.50 Wall-clock time [sec] : 79.66 Current date/time: 18-OCT-2006 12:00:01 -0400 UTC =================================================================