The number of threads in each node for OpenMP parallelization is 1. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.7 Copyright (C), 2002-2013, T. Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* Your input file was normally read. The system includes 2 species and 5 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. PAOs of species H were normally found. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to processors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 5 estimated weight= 5.00000 ******************************************************* Analysis of neigbors and setting of grids ******************************************************* TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RB = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -9.358642991058 -9.358642991058 -9.320849605122 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.005829463805 (Bohr^3) Grid_Origin -9.358642991058 -9.358642991058 -9.320849605122 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.005829463805 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RB = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 300.0000 Used cutoff energy (Ryd) for 3D-grids = 304.7058, 304.7058, 304.7058 Num. of grids of a-, b-, and c-axes = 105, 105, 105 Grid_Origin -9.358642991058 -9.358642991058 -9.320849605122 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.005829463805 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.179973903674, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.179973903674, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.179973903674 |gtv_a| = 0.179973903674 |gtv_b| = 0.179973903674 |gtv_c| = 0.179973903674 Num. of grids overlapping with atom 1 = 155255 Num. of grids overlapping with atom 2 = 155215 Num. of grids overlapping with atom 3 = 155215 Num. of grids overlapping with atom 4 = 155226 Num. of grids overlapping with atom 5 = 155226 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Found restart files Poisson's equation using FFT... Solving the eigenvalue problem... KGrids1: -0.37500 -0.12500 0.12500 0.37500 KGrids2: -0.37500 -0.12500 0.12500 0.37500 KGrids3: -0.37500 -0.12500 0.12500 0.37500 Eigen, time=0.108265 DM, time=0.116127 1 C MulP 2.0633 2.0633 sum 4.1266 2 H MulP 0.4770 0.4770 sum 0.9539 3 H MulP 0.4770 0.4770 sum 0.9539 4 H MulP 0.4914 0.4914 sum 0.9828 5 H MulP 0.4914 0.4914 sum 0.9828 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -3.213748568361 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000001000000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.37500 -0.12500 0.12500 0.37500 KGrids2: -0.37500 -0.12500 0.12500 0.37500 KGrids3: -0.37500 -0.12500 0.12500 0.37500 Eigen, time=0.118370 DM, time=0.116923 1 C MulP 2.0633 2.0633 sum 4.1266 2 H MulP 0.4770 0.4770 sum 0.9539 3 H MulP 0.4770 0.4770 sum 0.9539 4 H MulP 0.4914 0.4914 sum 0.9828 5 H MulP 0.4914 0.4914 sum 0.9828 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -3.213748565815 dUele = 0.000000002547 NormRD = 0.000000001466 Criterion = 0.000001000000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.37500 -0.12500 0.12500 0.37500 KGrids2: -0.37500 -0.12500 0.12500 0.37500 KGrids3: -0.37500 -0.12500 0.12500 0.37500 Eigen, time=0.113264 DM, time=0.129117 1 C MulP 2.0633 2.0633 sum 4.1266 2 H MulP 0.4770 0.4770 sum 0.9539 3 H MulP 0.4770 0.4770 sum 0.9539 4 H MulP 0.4914 0.4914 sum 0.9828 5 H MulP 0.4914 0.4914 sum 0.9828 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -3.213748567055 dUele = 0.000000001240 NormRD = 0.000000000294 Criterion = 0.000001000000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.03323929 Dx Dy Dz Total -0.00000065 -0.00000063 0.03323929 Core 0.00000000 0.00000000 1.92126831 Electron -0.00000065 -0.00000063 -1.88802902 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -3.213748567055 Ukin = 6.151336416208 UH0 = -14.197391113828 UH1 = 0.054843533006 Una = -5.626884825479 Unl = -0.136546450748 Uxc0 = -1.623335534084 Uxc1 = -1.623335534084 Ucore = 8.803238883717 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -8.198074625294 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 8.01342 Set_OLP_Kin = 0.24351 Set_Nonlocal = 0.23200 Set_ProExpn_VNA = 0.32101 Set_Hamiltonian = 2.28729 Poisson = 0.32590 diagonalization = 0.70659 Mixing_DM = 0.00006 Force = 1.95522 Total_Energy = 0.76921 Set_Aden_Grid = 0.11760 Set_Orbitals_Grid = 0.24526 Set_Density_Grid = 0.77382 RestartFileDFT = 0.02932 Mulliken_Charge = 0.00029 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 10.929 0 10.929 readfile = 0 0.666 0 0.666 truncation = 0 0.774 0 0.774 MD_pac = 0 0.000 0 0.000 OutData = 0 1.475 0 1.475 DFT = 0 8.013 0 8.013 *** In DFT *** Set_OLP_Kin = 0 0.244 0 0.244 Set_Nonlocal = 0 0.232 0 0.232 Set_ProExpn_VNA = 0 0.321 0 0.321 Set_Hamiltonian = 0 2.287 0 2.287 Poisson = 0 0.326 0 0.326 Diagonalization = 0 0.707 0 0.707 Mixing_DM = 0 0.000 0 0.000 Force = 0 1.955 0 1.955 Total_Energy = 0 0.769 0 0.769 Set_Aden_Grid = 0 0.118 0 0.118 Set_Orbitals_Grid = 0 0.245 0 0.245 Set_Density_Grid = 0 0.774 0 0.774 RestartFileDFT = 0 0.029 0 0.029 Mulliken_Charge = 0 0.000 0 0.000 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.006 0 0.006 The calculation was normally finished.