================================================================= PARSEC 1.3.6 - Real-space DFT Program partial support for wire boundary conditions serial run, no MPI interface starting run on 29-JAN-2018 16:34:28 -0300 UTC ================================================================= Initial Run - starting from atomic potentials Grid data: ---------- Confined system (cluster) with zero boundary condition! Boundary sphere size is 4.000000 bohrs Grid spacing is 0.500000 bohrs Grid points are shifted from origin! shift vector = 0.5000 0.5000 0.5000 [units of grid spacing] WAVEFUNCTIONS ARE REAL! Finite-difference expansion of order 12 Eigenvalue data: ---------------- Number of states: 10 Net cluster charge = 0.00 [e] Fermi temperature = 80.0 [K] Self-consistency data: ---------------------- Maximum number of iterations is 50 Using DIAGLA (block preconditioned Lanczos eigen-problem solver) No Chebyshev subspace filtering Self-consistency convergence criterion is 0.00020 Ry Self-consistency convergence indicator criterion is 0.02000 Ry If applicable, Chebyshev polynomial order will decrease to 10 after SRE becomes less than the self-consistency convergence indicator. Diagonalization tolerance is 0.00010 Buffer size in subspace is 5 Mixer data: ----------- Anderson mixer Initial Jacobian: 0.300 Mixing memory is 4 Mixing restarted after 20 iterations Atom data: ---------- Total # of atom types is 1 Atom coordinates input in Bohr radii Chemical element : O martins_new pseudopotential format : new Martins There are 2 O atoms and their initial coordinates are: x [bohr] y [bohr] z [bohr] movable? 1.000000000 0.000000000 0.000000000 1 -1.000000000 0.000000000 0.000000000 1 Total number of atoms = 2 Correlation data: ----------------- Exchange-Correlation functional is ca LDA, Ceperley-Alder, Perdew-Zunger parametrization Other input data: ----------------- Writing only wave functions of occupied levels to parsec.dat file Spin-polarized computation! Initial spin polarization: O 0.1000 Using new (r*V_ps) interpolation of pseudopot. ! output level [1 - 6] = 0 No eigenvalue output File! outevflag = 0 No minimization! No molecular dynamics! No polarizability! Pseudopotential messages ------------------------ Pseudopotential file for atom type 1 is O_POTRE.DAT New Martins generator O ca nrl nc atom 5.69 20-Nov-04 Improved Troullier - Martins potential 2s( 2.00) rc= 1.302p( 4.00) rc= 1.30 ion charge = 6.000 logarithmic parameters of pseudopot. radial grid r(i) = a*Exp(b(i-1)) - c O : a [bohr] = 0.309844E-03 b = 0.100000E-01 c [bohr] = 0.309844E-03 NOTICE: No Core-Correction ! Occupancy of orbitals : 2.000 4.000 # of pseudopot= 2, Local component is l = 1, Core radius [bohr] = 1.31 Using order 18 for calculating dV/dr in pseudo Normalization check and Kleinman-Bylander Integral s p d O Normalization 1.00001667 1.00001667 O K-B Int. [Ry] 2.18759308 0.00000000 K-B Energy Integrals renormalized to unity Symmetry Properties: -------------------- The crystallographic system is cubic with operations: 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 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 17 18 19 20 25 26 27 28 41 42 43 44 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 -1 0 0 0 0 -1 0 -1 0 -0.00000 -0.00000 -0.00000 C2 6 -1 0 0 0 0 1 0 1 0 -0.00000 -0.00000 -0.00000 C2 7 1 0 0 0 0 1 0 -1 0 -0.00000 -0.00000 -0.00000 C4 8 1 0 0 0 0 -1 0 1 0 -0.00000 -0.00000 -0.00000 C4 9 -1 0 0 0 -1 0 0 0 -1 -0.00000 -0.00000 -0.00000 IE 10 -1 0 0 0 1 0 0 0 1 -0.00000 -0.00000 -0.00000 IC2 11 1 0 0 0 -1 0 0 0 1 -0.00000 -0.00000 -0.00000 IC2 12 1 0 0 0 1 0 0 0 -1 -0.00000 -0.00000 -0.00000 IC2 13 1 0 0 0 0 1 0 1 0 -0.00000 -0.00000 -0.00000 IC2 14 1 0 0 0 0 -1 0 -1 0 -0.00000 -0.00000 -0.00000 IC2 15 -1 0 0 0 0 -1 0 1 0 -0.00000 -0.00000 -0.00000 IC4 16 -1 0 0 0 0 1 0 -1 0 -0.00000 -0.00000 -0.00000 IC4 Found Abelian subgroup D_2h with 8 symmetry operations Character table : character = exp(i*Pi*x/3) ---------------------------------------------------------- Representation | E C2 C2 C2 IE IC2 IC2 IC2 Ag 1 | 0 0 0 0 0 0 0 0 B1g 2 | 0 0 3 3 0 0 3 3 B2g 3 | 0 3 0 3 0 3 0 3 B3g 4 | 0 3 3 0 0 3 3 0 Au 5 | 0 0 0 0 3 3 3 3 B1u 6 | 0 0 3 3 3 3 0 0 B2u 7 | 0 3 0 3 3 0 3 0 B3u 8 | 0 3 3 0 3 0 0 3 ---------------------------------------------------------- Operation number: 1 2 3 4 9 10 11 12 ******************** Distributing 1 processors among 1 groups. Each group contains 1 processors. ******************** Setup messages: --------------- The Hamiltonian matrix size is 2176 reduced size is 272 maximum distance between grid points and their images is 0.000 [bohr] There are 36 laplacian-related non-diagonal elements per row Maximum number of matrix-vector operations = 30000 Non-local pseudopotential messages: ----------------------------------- Max # of nonlocal points for one atom = 88 Sizes of all non-local blocks 88 88 Memory usage: ------------- estimated memory usage (no MPI) : 0.65 MB Total electron charge from atomic density [e] = 11.941 Renormalizing charge density Initial magnetic moment [Bohr magnetons] = 2.40000 Total electron charge from atomic density [e] = 12.000 Max and min values of charge density [e/bohr^3]: 0.1092E+01 0.3783E-03 up Max and min values of charge density [e/bohr^3]: 0.8932E+00 0.3095E-03 dn Hartree potential time [sec]: 0.00 Setup time [sec] : 0.02 ----------------------------------------------------------------- SPIN UP Number of converged eigen-pairs per representation: 6 6 6 6 6 6 6 6 total = 48 Number of matrix-vector multiplications: 131 158 154 145 154 150 135 140 total = 1167 cumulated number of matrix-vector multiplications = 1167 SPIN DOWN Number of converged eigen-pairs per representation: 6 6 6 6 6 6 6 6 total = 48 Number of matrix-vector multiplications: 133 153 148 148 154 149 135 139 total = 1159 cumulated number of matrix-vector multiplications = 2326 Diagonalization time [sec] : 0.28, tdiag_sum = 0.28 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.9005 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -3.1778995307 -43.2378654347 1.0000 1 2 -1.8841858791 -25.6358562333 1.0000 6 3 -1.6138025438 -21.9570746506 1.0000 7 4 -1.6138025436 -21.9570746474 1.0000 8 5 -1.5922509785 -21.6638483635 1.0000 1 6 -0.9319773211 -12.6802970359 1.0000 4 7 -0.9319773209 -12.6802970332 1.0000 3 8 0.2003757948 2.7262729886 0.0000 6 9 0.6321191542 8.6004867888 0.0000 1 10 0.9480058642 12.8983781865 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -3.0702399815 -41.7730711403 1.0000 1 2 -1.7891370717 -24.3426411707 1.0000 6 3 -1.5157164812 -20.6225352998 1.0000 7 4 -1.5157164809 -20.6225352965 1.0000 8 5 -1.4928890861 -20.3119503283 1.0000 1 6 -0.8298209790 -11.2903782755 0.0000 4 7 -0.8298209788 -11.2903782727 0.0000 3 8 0.3106415408 4.2265266754 0.0000 6 9 0.6682733641 9.0923937377 0.0000 1 10 0.9864532517 13.4214856516 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.8837E+00 0.3354E-05 up Max and min values of charge density [e/bohr^3]: 0.5726E+00 0.3800E-05 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -21.12959522 [Ry] Hartree Energy = 97.38546017 [Ry] Integral_{Vxc*rho} = -19.86234933 [Ry] Exc = Integral{eps_xc*rho} = -15.13267705 [Ry] Electron-Ion energy = -250.12811947 [Ry] Ion-Ion Energy = 36.00000000 [Ry] Total Energy = -64.17883767 [Ry] Energy/atom = -436.60221476 [eV] 0- 1 up SRE of pot. & charge weighted pot = 2.2793849910 1.2280487310 0- 1 dn SRE of pot. & charge weighted pot = 2.3104656468 1.2579492416 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 99 84 108 108 86 104 107 107 total = 803 cumulated number of matrix-vector multiplications = 3129 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 101 83 107 107 87 105 106 106 total = 802 cumulated number of matrix-vector multiplications = 3931 Diagonalization time [sec] : 0.16, tdiag_sum = 0.44 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.5465 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.8332369012 -38.5484546310 1.0000 1 2 -1.5610963389 -21.2399645673 1.0000 6 3 -1.2975914608 -17.6547698971 1.0000 8 4 -1.2975914501 -17.6547697518 1.0000 7 5 -1.2420703707 -16.8993610502 1.0000 1 6 -0.5924721122 -8.0610570636 1.0000 3 7 -0.5924721043 -8.0610569569 1.0000 4 8 0.5711872096 7.7714589362 0.0000 6 9 0.7507430674 10.2144600262 0.0000 1 10 1.0805485837 14.7017279206 0.0000 8 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.7257258792 -37.0856811679 1.0000 1 2 -1.4553456723 -19.8011421480 1.0000 6 3 -1.1890881491 -16.1784955394 1.0000 8 4 -1.1890881368 -16.1784953718 1.0000 7 5 -1.1378249399 -15.4810185677 1.0000 1 6 -0.4727960338 -6.4327682763 0.0000 3 7 -0.4727960220 -6.4327681163 0.0000 4 8 0.6899482819 9.3872983338 0.0000 6 9 0.7848411328 10.6783914841 0.0000 1 10 1.1222824507 15.2695505676 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.8091E+00 0.5380E-05 up Max and min values of charge density [e/bohr^3]: 0.5170E+00 0.6306E-05 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -17.11360352 [Ry] Hartree Energy = 94.52935102 [Ry] Integral_{Vxc*rho} = -19.19456210 [Ry] Exc = Integral{eps_xc*rho} = -14.62781357 [Ry] Electron-Ion energy = -243.64154608 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -2.22888045 [eV] Total Energy = -64.50647448 [Ry] Energy/atom = -438.83109521 [eV] 0- 2 up SRE of pot. & charge weighted pot = 1.2008288708 0.5868087641 0- 2 dn SRE of pot. & charge weighted pot = 1.2256582103 0.6095131457 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 100 86 111 111 87 104 110 110 total = 819 cumulated number of matrix-vector multiplications = 4750 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 102 85 109 109 90 105 109 109 total = 818 cumulated number of matrix-vector multiplications = 5568 Diagonalization time [sec] : 0.16, tdiag_sum = 0.60 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1369 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.4872039495 -33.8403994957 1.0000 1 2 -1.2272021714 -16.6970673039 1.0000 6 3 -0.9826702189 -13.3700144648 1.0000 8 4 -0.9826702160 -13.3700144247 1.0000 7 5 -0.8820611431 -12.0011475013 1.0000 1 6 -0.2537535846 -3.4525205220 1.0000 3 7 -0.2537535827 -3.4525204955 1.0000 4 8 0.8809945493 11.9866356390 0.0000 1 9 0.9354871201 12.7280506590 0.0000 6 10 1.2257759192 16.6776620010 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.3808868093 -32.3938697497 1.0000 1 2 -1.1056876033 -15.0437643923 1.0000 6 3 -0.8611302357 -11.7163657610 1.0000 8 4 -0.8611302321 -11.7163657119 1.0000 7 5 -0.7721853614 -10.5061995906 1.0000 1 6 -0.1099877637 -1.4964715147 0.0000 3 7 -0.1099877602 -1.4964714671 0.0000 4 8 0.9125903864 12.4165222791 0.0000 1 9 1.0629440177 14.4622037165 0.0000 6 10 1.2733168283 17.3244941022 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7339E+00 0.8609E-05 up Max and min values of charge density [e/bohr^3]: 0.4602E+00 0.1056E-04 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.05033511 [Ry] Hartree Energy = 91.48890988 [Ry] Integral_{Vxc*rho} = -18.49180968 [Ry] Exc = Integral{eps_xc*rho} = -14.09637548 [Ry] Electron-Ion energy = -236.71524099 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -0.66073178 [eV] Total Energy = -64.60359949 [Ry] Energy/atom = -439.49182699 [eV] 0- 3 up SRE of pot. & charge weighted pot = 0.1371988519 0.0663180534 0- 3 dn SRE of pot. & charge weighted pot = 0.1366258956 0.0575734553 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 92 79 100 100 79 96 100 100 total = 746 cumulated number of matrix-vector multiplications = 6314 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 91 80 99 99 80 99 99 99 total = 746 cumulated number of matrix-vector multiplications = 7060 Diagonalization time [sec] : 0.14, tdiag_sum = 0.74 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1637 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.5457694928 -34.6372305651 1.0000 1 2 -1.2548670956 -17.0734707289 1.0000 6 3 -1.0248808202 -13.9443234639 1.0000 7 4 -1.0248808200 -13.9443234608 1.0000 8 5 -0.9160471488 -12.4635542976 1.0000 1 6 -0.2980699864 -4.0554806216 1.0000 4 7 -0.2980699861 -4.0554806174 1.0000 3 8 0.8793640608 11.9644515381 0.0000 1 9 0.8796911751 11.9689021904 0.0000 6 10 1.2161565546 16.5467828506 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.4410766821 -33.2128011218 1.0000 1 2 -1.1209998176 -15.2520993180 1.0000 6 3 -0.8925868887 -12.1443586901 1.0000 7 4 -0.8925868886 -12.1443586885 1.0000 8 5 -0.7992233449 -10.8740729867 1.0000 1 6 -0.1362510093 -1.8538039819 0.0000 4 7 -0.1362510093 -1.8538039817 0.0000 3 8 0.9098431673 12.3791441660 0.0000 1 9 1.0159878996 13.8233281642 0.0000 6 10 1.2655701189 17.2190939243 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7532E+00 0.7798E-05 up Max and min values of charge density [e/bohr^3]: 0.4693E+00 0.9819E-05 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.50905897 [Ry] Hartree Energy = 92.27126263 [Ry] Integral_{Vxc*rho} = -18.66154037 [Ry] Exc = Integral{eps_xc*rho} = -14.22461446 [Ry] Electron-Ion energy = -238.50630248 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -0.00956664 [eV] Total Energy = -64.60500575 [Ry] Energy/atom = -439.50139363 [eV] 0- 4 up SRE of pot. & charge weighted pot = 0.1255847429 0.0688057968 0- 4 dn SRE of pot. & charge weighted pot = 0.1251554157 0.0712147215 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 81 72 87 87 69 90 89 89 total = 664 cumulated number of matrix-vector multiplications = 7724 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 83 71 89 88 70 88 86 87 total = 662 cumulated number of matrix-vector multiplications = 8386 Diagonalization time [sec] : 0.10, tdiag_sum = 0.84 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1437 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.5125725281 -34.1855593023 1.0000 1 2 -1.2296724469 -16.7306773775 1.0000 6 3 -0.9976204712 -13.5734246068 1.0000 7 4 -0.9976204708 -13.5734246017 1.0000 8 5 -0.8882764191 -12.0857113029 1.0000 1 6 -0.2698774482 -3.6718985853 1.0000 4 7 -0.2698774479 -3.6718985800 1.0000 3 8 0.8893657081 12.1005319507 0.0000 1 9 0.9119963457 12.4084398800 0.0000 6 10 1.2279976915 16.7078909912 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.4077474895 -32.7593307931 1.0000 1 2 -1.0955932340 -14.9064224234 1.0000 6 3 -0.8652386750 -11.7722643642 1.0000 7 4 -0.8652386747 -11.7722643600 1.0000 8 5 -0.7716707065 -10.4991972984 1.0000 1 6 -0.1076227604 -1.4642937540 0.0000 4 7 -0.1076227602 -1.4642937513 0.0000 3 8 0.9195536436 12.5112629645 0.0000 1 9 1.0481855447 14.2614028834 0.0000 6 10 1.2776888776 17.3839793312 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7465E+00 0.8137E-05 up Max and min values of charge density [e/bohr^3]: 0.4646E+00 0.1027E-04 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.17100601 [Ry] Hartree Energy = 91.96604167 [Ry] Integral_{Vxc*rho} = -18.59398823 [Ry] Exc = Integral{eps_xc*rho} = -14.17353498 [Ry] Electron-Ion energy = -237.82042409 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -0.01083483 [eV] Total Energy = -64.60659843 [Ry] Energy/atom = -439.51222846 [eV] 0- 5 up SRE of pot. & charge weighted pot = 0.0248208699 0.0107725557 0- 5 dn SRE of pot. & charge weighted pot = 0.0238211620 0.0124589330 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 77 66 81 81 66 78 82 82 total = 613 cumulated number of matrix-vector multiplications = 8999 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 78 66 83 83 66 81 83 83 total = 623 cumulated number of matrix-vector multiplications = 9622 Diagonalization time [sec] : 0.09, tdiag_sum = 0.93 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1381 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.5030014080 -34.0553365564 1.0000 1 2 -1.2270416377 -16.6948831140 1.0000 6 3 -0.9918873298 -13.4954206314 1.0000 7 4 -0.9918873294 -13.4954206265 1.0000 8 5 -0.8850061293 -12.0412163935 1.0000 1 6 -0.2656010850 -3.6137152427 1.0000 4 7 -0.2656010847 -3.6137152380 1.0000 3 8 0.8923431877 12.1410429434 0.0000 1 9 0.9185580040 12.4977164902 0.0000 6 10 1.2309945787 16.7486660390 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.3980666084 -32.6276146609 1.0000 1 2 -1.0916370989 -14.8525960408 1.0000 6 3 -0.8582594251 -11.6773060855 1.0000 7 4 -0.8582594247 -11.6773060808 1.0000 8 5 -0.7676912057 -10.4450530063 1.0000 1 6 -0.1012081321 -1.3770176033 0.0000 4 7 -0.1012081318 -1.3770175993 0.0000 3 8 0.9219404438 12.5437372908 0.0000 1 9 1.0557713476 14.3646138012 0.0000 6 10 1.2807737096 17.4259509381 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7467E+00 0.8173E-05 up Max and min values of charge density [e/bohr^3]: 0.4642E+00 0.1036E-04 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.10393977 [Ry] Hartree Energy = 91.91878817 [Ry] Integral_{Vxc*rho} = -18.58588347 [Ry] Exc = Integral{eps_xc*rho} = -14.16739526 [Ry] Electron-Ion energy = -237.73080802 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -0.00035799 [eV] Total Energy = -64.60665105 [Ry] Energy/atom = -439.51258644 [eV] 0- 6 up SRE of pot. & charge weighted pot = 0.0010863135 0.0005515922 0- 6 dn SRE of pot. & charge weighted pot = 0.0019896591 0.0006287014 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 66 54 65 65 51 66 68 68 total = 503 cumulated number of matrix-vector multiplications = 10125 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 68 56 68 68 52 70 69 69 total = 520 cumulated number of matrix-vector multiplications = 10645 Diagonalization time [sec] : 0.06, tdiag_sum = 0.99 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1378 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.5022873892 -34.0456217606 1.0000 1 2 -1.2265510090 -16.6882077184 1.0000 6 3 -0.9913940920 -13.4887097376 1.0000 7 4 -0.9913940918 -13.4887097336 1.0000 8 5 -0.8843871415 -12.0327945702 1.0000 1 6 -0.2651507669 -3.6075883041 1.0000 4 7 -0.2651507666 -3.6075883005 1.0000 3 8 0.8925739575 12.1441827507 0.0000 1 9 0.9192046770 12.5065149942 0.0000 6 10 1.2312060131 16.7515427736 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.3973082217 -32.6172962025 1.0000 1 2 -1.0908259787 -14.8415601004 1.0000 6 3 -0.8574894989 -11.6668306242 1.0000 7 4 -0.8574894986 -11.6668306201 1.0000 8 5 -0.7668678145 -10.4338501112 1.0000 1 6 -0.1002463157 -1.3639313220 0.0000 4 7 -0.1002463154 -1.3639313185 0.0000 3 8 0.9219521598 12.5438966957 0.0000 1 9 1.0567021994 14.3772787846 0.0000 6 10 1.2809389262 17.4281988422 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7466E+00 0.8179E-05 up Max and min values of charge density [e/bohr^3]: 0.4640E+00 0.1038E-04 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.09629627 [Ry] Hartree Energy = 91.91081094 [Ry] Integral_{Vxc*rho} = -18.58415715 [Ry] Exc = Integral{eps_xc*rho} = -14.16608702 [Ry] Electron-Ion energy = -237.71243390 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = 0.00000312 [eV] Total Energy = -64.60665059 [Ry] Energy/atom = -439.51258333 [eV] 0- 7 up SRE of pot. & charge weighted pot = 0.0029094395 0.0017765754 0- 7 dn SRE of pot. & charge weighted pot = 0.0030578659 0.0015024474 SPIN UP Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 64 40 53 53 30 67 66 66 total = 439 cumulated number of matrix-vector multiplications = 11084 SPIN DOWN Number of converged eigen-pairs per representation: 6 5 6 6 5 6 6 6 total = 46 Number of matrix-vector multiplications: 64 52 53 53 53 65 65 65 total = 470 cumulated number of matrix-vector multiplications = 11554 Diagonalization time [sec] : 0.05, tdiag_sum = 1.04 Electrons in up, down spins: 7.00 5.00 Net magnetic moment (in Bohr magnetons): 2.00 Fermi level at -0.1384 [Ry] up State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.5032186254 -34.0582919739 1.0000 1 2 -1.2273715480 -16.6993718073 1.0000 6 3 -0.9922478206 -13.5003253977 1.0000 7 4 -0.9922478204 -13.5003253943 1.0000 8 5 -0.8852422885 -12.0444295295 1.0000 1 6 -0.2660965240 -3.6204560867 1.0000 4 7 -0.2660965238 -3.6204560838 1.0000 3 8 0.8923039406 12.1405089544 0.0000 1 9 0.9182263254 12.4932037378 0.0000 6 10 1.2308413108 16.7465807058 0.0000 7 dn State Eigenvalue [Ry] Eigenvalue [eV] Occup. Repr. 1 -2.3982084026 -32.6295438841 1.0000 1 2 -1.0914453971 -14.8499877837 1.0000 6 3 -0.8581636367 -11.6760028076 1.0000 7 4 -0.8581636364 -11.6760028039 1.0000 8 5 -0.7675736052 -10.4434529583 1.0000 1 6 -0.1008777100 -1.3725219472 0.0000 4 7 -0.1008777098 -1.3725219440 0.0000 3 8 0.9215513479 12.5384433291 0.0000 1 9 1.0559199886 14.3666361815 0.0000 6 10 1.2805299412 17.4226342740 0.0000 7 Max and min values of charge density [e/bohr^3]: 0.7469E+00 0.8167E-05 up Max and min values of charge density [e/bohr^3]: 0.4640E+00 0.1037E-04 dn Hartree potential time [sec]: 0.00 Eigenvalue Energy = -13.10607583 [Ry] Hartree Energy = 91.91920321 [Ry] Integral_{Vxc*rho} = -18.58607855 [Ry] Exc = Integral{eps_xc*rho} = -14.16753803 [Ry] Electron-Ion energy = -237.73132579 [Ry] Ion-Ion Energy = 36.00000000 [Ry] (E(new)-E(old))/atom = -0.00000745 [eV] Total Energy = -64.60665169 [Ry] Energy/atom = -439.51259078 [eV] 0- 8 up SRE of pot. & charge weighted pot = 0.0001226327 0.0000243033 0- 8 dn SRE of pot. & charge weighted pot = 0.0000608276 0.0000285501 No Spin Orbit Correction Time for self-consistent field [sec] : 1.07, tdiag_sum = 1.04 Total charge (user input) [e] = 0.00000000 Total charge (computed) [e] = 0.00000000 Dipole components [Debye]: x-component = 0.00000000 y-component = 0.00000000 z-component = 0.00000000 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 1.000000 0.000000 0.000000 0.519386 0.000000 0.000000 2 -1.000000 0.000000 0.000000 -0.519386 0.000000 0.000000 total torque [Ry/radian] : 0.000000 0.000000 0.000000 Time for movement 0 is [sec]: 1.08 ================================================================= Setup time [sec] : 0.02 Total time spent in Hartree potential [sec] : 0.03 Total time spent during diagonalization [sec] : 1.04 Total CPU time [sec] : 1.10 Wall-clock time [sec] : 1.09 Current date/time: 29-JAN-2018 16:34:29 -0300 UTC =================================================================