*********************************************************** *********************************************************** This calculation was performed by OpenMX Ver. 3.7.33 using 16 MPI processes and 1 OpenMP threads. Mon Mar 28 15:58:55 2016 *********************************************************** *********************************************************** # # File Name # System.CurrrentDirectory ./ # default=./ System.Name Methane_DIIS level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 2 # # Atoms # Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 200.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.100 # default=0.40 scf.Mixing.History 10 # default=5 scf.Mixing.StartPulay 10 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 8 # default=5 MD.Opt.EveryDIIS 10000 # default=10 MD.maxIter 200 # default=1xsx MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) *********************************************************** *********************************************************** Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 63, 70 Num.Grid1. 70 Num.Grid2. 63 Num.Grid3. 70 Cell_Volume = 5210.087487992290 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 *********************************************************** *********************************************************** *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.836077117218 SCF= 2 NormRD= 0.248013260449 Uele= -3.832339913207 SCF= 3 NormRD= 0.246115217009 Uele= -3.797408188800 SCF= 4 NormRD= 0.229282794882 Uele= -3.762983713790 SCF= 5 NormRD= 0.212484520477 Uele= -3.729912943622 SCF= 6 NormRD= 0.105461994064 Uele= -3.420154360592 SCF= 7 NormRD= 0.096870865428 Uele= -3.423640525605 SCF= 8 NormRD= 0.078079416669 Uele= -3.412244667746 SCF= 9 NormRD= 0.064136346189 Uele= -3.404942013380 SCF= 10 NormRD= 0.053559651741 Uele= -3.400442114976 SCF= 11 NormRD= 0.045336258171 Uele= -3.397848562051 SCF= 12 NormRD= 0.013614606367 Uele= -3.417312696544 SCF= 13 NormRD= 0.000851823433 Uele= -3.407120418408 SCF= 14 NormRD= 0.000425306675 Uele= -3.407250468113 SCF= 15 NormRD= 0.000025552118 Uele= -3.407675693657 SCF= 16 NormRD= 0.000002666651 Uele= -3.407676316184 SCF= 17 NormRD= 0.000000586724 Uele= -3.407676084854 SCF= 18 NormRD= 0.000000077131 Uele= -3.407676786947 SCF= 19 NormRD= 0.000000009402 Uele= -3.407676729615 SCF= 20 NormRD= 0.000000000347 Uele= -3.407676738816 SCF= 21 NormRD= 0.000000000058 Uele= -3.407676738658 ******************************************************* Total energy (Hartree) at MD = 1 ******************************************************* Uele. -3.407676738658 Ukin. 6.560125291030 UH0. -14.538502991463 UH1. 0.049171942584 Una. -6.210387569701 Unl. -0.143654832440 Uxc0. -1.666735490569 Uxc1. -1.666735490569 Ucore. 9.523493893109 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.093225248020 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 2 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.329578765471 SCF= 2 NormRD= 0.067853942135 Uele= -3.421844788397 SCF= 3 NormRD= 0.051098734524 Uele= -3.404845979091 SCF= 4 NormRD= 0.038792113955 Uele= -3.392422273377 SCF= 5 NormRD= 0.002069846868 Uele= -3.360160533985 SCF= 6 NormRD= 0.000688055881 Uele= -3.356993559598 SCF= 7 NormRD= 0.000030469033 Uele= -3.357795846095 SCF= 8 NormRD= 0.000005765868 Uele= -3.357780188846 SCF= 9 NormRD= 0.000000618831 Uele= -3.357783637890 SCF= 10 NormRD= 0.000000148413 Uele= -3.357784186252 SCF= 11 NormRD= 0.000000030763 Uele= -3.357784083967 SCF= 12 NormRD= 0.000000005015 Uele= -3.357784084642 ******************************************************* Total energy (Hartree) at MD = 2 ******************************************************* Uele. -3.357784084642 Ukin. 6.437537181495 UH0. -14.495220274449 UH1. 0.045421066177 Una. -6.012903557962 Unl. -0.155574249549 Uxc0. -1.654672491788 Uxc1. -1.654672491788 Ucore. 9.325189607310 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.164895210552 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 3 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.367883370584 SCF= 2 NormRD= 0.021515813364 Uele= -3.337378023800 SCF= 3 NormRD= 0.018017515527 Uele= -3.340088086135 SCF= 4 NormRD= 0.015146072419 Uele= -3.342131278465 SCF= 5 NormRD= 0.003514438719 Uele= -3.344769050142 SCF= 6 NormRD= 0.000141182000 Uele= -3.348686409111 SCF= 7 NormRD= 0.000015741323 Uele= -3.348670326826 SCF= 8 NormRD= 0.000003473353 Uele= -3.348671349130 SCF= 9 NormRD= 0.000000625267 Uele= -3.348674262889 SCF= 10 NormRD= 0.000000023033 Uele= -3.348674915866 SCF= 11 NormRD= 0.000000003575 Uele= -3.348674892625 SCF= 12 NormRD= 0.000000000363 Uele= -3.348674888322 SCF= 13 NormRD= 0.000000000014 Uele= -3.348674888725 ******************************************************* Total energy (Hartree) at MD = 3 ******************************************************* Uele. -3.348674888725 Ukin. 6.439137584734 UH0. -14.525517874282 UH1. 0.044765415965 Una. -6.007418578371 Unl. -0.163998214166 Uxc0. -1.657686412075 Uxc1. -1.657686412075 Ucore. 9.331674194326 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.196730295944 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 4 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.390099641578 SCF= 2 NormRD= 0.029084884810 Uele= -3.325137264529 SCF= 3 NormRD= 0.022009519224 Uele= -3.333759261092 SCF= 4 NormRD= 0.016712145343 Uele= -3.340248227759 SCF= 5 NormRD= 0.000658142576 Uele= -3.359843820521 SCF= 6 NormRD= 0.000107788553 Uele= -3.360294402833 SCF= 7 NormRD= 0.000018135847 Uele= -3.360271775107 SCF= 8 NormRD= 0.000003786803 Uele= -3.360284895046 SCF= 9 NormRD= 0.000000511471 Uele= -3.360288918429 SCF= 10 NormRD= 0.000000026257 Uele= -3.360289593751 SCF= 11 NormRD= 0.000000003021 Uele= -3.360289555822 SCF= 12 NormRD= 0.000000000248 Uele= -3.360289553695 SCF= 13 NormRD= 0.000000000014 Uele= -3.360289553594 ******************************************************* Total energy (Hartree) at MD = 4 ******************************************************* Uele. -3.360289553594 Ukin. 6.488898909286 UH0. -14.576957744442 UH1. 0.045528417611 Una. -6.079533918398 Unl. -0.167587223726 Uxc0. -1.665565572138 Uxc1. -1.665565572138 Ucore. 9.418594723738 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.202187980208 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 5 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.382377156848 SCF= 2 NormRD= 0.015414497314 Uele= -3.348463764406 SCF= 3 NormRD= 0.011633161651 Uele= -3.353096914140 SCF= 4 NormRD= 0.008798540987 Uele= -3.356585496034 SCF= 5 NormRD= 0.000401004141 Uele= -3.367248944340 SCF= 6 NormRD= 0.000050100463 Uele= -3.367366743201 SCF= 7 NormRD= 0.000007225214 Uele= -3.367356769764 SCF= 8 NormRD= 0.000001921363 Uele= -3.367360699337 SCF= 9 NormRD= 0.000000044444 Uele= -3.367363213513 SCF= 10 NormRD= 0.000000007393 Uele= -3.367363215012 SCF= 11 NormRD= 0.000000000453 Uele= -3.367363205076 SCF= 12 NormRD= 0.000000000047 Uele= -3.367363205750 ******************************************************* Total energy (Hartree) at MD = 5 ******************************************************* Uele. -3.367363205750 Ukin. 6.515737210559 UH0. -14.604244001662 UH1. 0.045951382050 Una. -6.119032782420 Unl. -0.168916554554 Uxc0. -1.669692611220 Uxc1. -1.669692611220 Ucore. 9.466520332265 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.203369636202 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 6 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.397253779705 SCF= 2 NormRD= 0.020877485435 Uele= -3.351645165419 SCF= 3 NormRD= 0.015893120140 Uele= -3.357827496506 SCF= 4 NormRD= 0.012147966634 Uele= -3.362494017379 SCF= 5 NormRD= 0.000334012112 Uele= -3.376635416229 SCF= 6 NormRD= 0.000034558966 Uele= -3.377045879318 SCF= 7 NormRD= 0.000011380901 Uele= -3.377021913313 SCF= 8 NormRD= 0.000002258170 Uele= -3.377029473223 SCF= 9 NormRD= 0.000000028823 Uele= -3.377032554363 SCF= 10 NormRD= 0.000000005402 Uele= -3.377032514701 SCF= 11 NormRD= 0.000000001549 Uele= -3.377032515841 SCF= 12 NormRD= 0.000000000019 Uele= -3.377032517419 SCF= 13 NormRD= 0.000000000003 Uele= -3.377032517422 ******************************************************* Total energy (Hartree) at MD = 6 ******************************************************* Uele. -3.377032517422 Ukin. 6.551884994293 UH0. -14.641301154964 UH1. 0.046527285283 Una. -6.172486649815 Unl. -0.170545799446 Uxc0. -1.675257832116 Uxc1. -1.675257832116 Ucore. 9.531667264117 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.204769724764 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 7 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376132526117 SCF= 2 NormRD= 0.003794152647 Uele= -3.377973127489 SCF= 3 NormRD= 0.003297975414 Uele= -3.377658719116 SCF= 4 NormRD= 0.002873774413 Uele= -3.377421400998 SCF= 5 NormRD= 0.000929347356 Uele= -3.377819998399 SCF= 6 NormRD= 0.000033574600 Uele= -3.376664499360 SCF= 7 NormRD= 0.000005744510 Uele= -3.376686499287 SCF= 8 NormRD= 0.000000271525 Uele= -3.376685358375 SCF= 9 NormRD= 0.000000019909 Uele= -3.376685474237 SCF= 10 NormRD= 0.000000001947 Uele= -3.376685449990 SCF= 11 NormRD= 0.000000000184 Uele= -3.376685447661 SCF= 12 NormRD= 0.000000000008 Uele= -3.376685447898 ******************************************************* Total energy (Hartree) at MD = 7 ******************************************************* Uele. -3.376685447898 Ukin. 6.550442466466 UH0. -14.639530897704 UH1. 0.046520419495 Una. -6.170829117594 Unl. -0.170341496616 Uxc0. -1.675117853049 Uxc1. -1.675117853049 Ucore. 9.528707823375 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205266508676 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 8 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.377109776102 SCF= 2 NormRD= 0.002417152879 Uele= -3.376621399620 SCF= 3 NormRD= 0.002115952921 Uele= -3.376661156390 SCF= 4 NormRD= 0.001852887622 Uele= -3.376691176344 SCF= 5 NormRD= 0.000152587809 Uele= -3.376615827468 SCF= 6 NormRD= 0.000049037654 Uele= -3.376846476226 SCF= 7 NormRD= 0.000003564483 Uele= -3.376785975980 SCF= 8 NormRD= 0.000000123080 Uele= -3.376787986358 SCF= 9 NormRD= 0.000000009903 Uele= -3.376788087558 SCF= 10 NormRD= 0.000000001190 Uele= -3.376788076197 SCF= 11 NormRD= 0.000000000112 Uele= -3.376788075038 SCF= 12 NormRD= 0.000000000003 Uele= -3.376788075188 ******************************************************* Total energy (Hartree) at MD = 8 ******************************************************* Uele. -3.376788075188 Ukin. 6.550864100049 UH0. -14.639774018891 UH1. 0.046537193359 Una. -6.171622055664 Unl. -0.170314010036 Uxc0. -1.675208236589 Uxc1. -1.675208236589 Ucore. 9.529268611687 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205456652673 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD= 9 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376867567997 SCF= 2 NormRD= 0.000104807758 Uele= -3.376651798908 SCF= 3 NormRD= 0.000079174052 Uele= -3.376683362770 SCF= 4 NormRD= 0.000059862323 Uele= -3.376707156218 SCF= 5 NormRD= 0.000002000503 Uele= -3.376779158866 SCF= 6 NormRD= 0.000000533967 Uele= -3.376780140922 SCF= 7 NormRD= 0.000000085473 Uele= -3.376780610846 SCF= 8 NormRD= 0.000000002287 Uele= -3.376780715005 SCF= 9 NormRD= 0.000000000061 Uele= -3.376780718507 SCF= 10 NormRD= 0.000000000014 Uele= -3.376780718510 ******************************************************* Total energy (Hartree) at MD = 9 ******************************************************* Uele. -3.376780718510 Ukin. 6.550830655594 UH0. -14.639746758809 UH1. 0.046536456545 Una. -6.171579427575 Unl. -0.170310656926 Uxc0. -1.675204936298 Uxc1. -1.675204936298 Ucore. 9.529210886483 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205468717283 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD=10 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376757616363 SCF= 2 NormRD= 0.000014757531 Uele= -3.376744218107 SCF= 3 NormRD= 0.000011556177 Uele= -3.376747789617 SCF= 4 NormRD= 0.000009109454 Uele= -3.376750464694 SCF= 5 NormRD= 0.000001875639 Uele= -3.376755984393 SCF= 6 NormRD= 0.000000258563 Uele= -3.376757878454 SCF= 7 NormRD= 0.000000024131 Uele= -3.376758171900 SCF= 8 NormRD= 0.000000001558 Uele= -3.376758197454 SCF= 9 NormRD= 0.000000000107 Uele= -3.376758198830 SCF= 10 NormRD= 0.000000000006 Uele= -3.376758198977 ******************************************************* Total energy (Hartree) at MD =10 ******************************************************* Uele. -3.376758198977 Ukin. 6.550724031036 UH0. -14.639641751937 UH1. 0.046534936148 Una. -6.171457801900 Unl. -0.170294817520 Uxc0. -1.675195865991 Uxc1. -1.675195865991 Ucore. 9.529012741774 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205514394380 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD=11 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376598281336 SCF= 2 NormRD= 0.002874234060 Uele= -3.376974549790 SCF= 3 NormRD= 0.002521053079 Uele= -3.376904033103 SCF= 4 NormRD= 0.002212039488 Uele= -3.376851025268 SCF= 5 NormRD= 0.000261005257 Uele= -3.377009971170 SCF= 6 NormRD= 0.000043633969 Uele= -3.376639884242 SCF= 7 NormRD= 0.000003072117 Uele= -3.376692040920 SCF= 8 NormRD= 0.000000222151 Uele= -3.376691786590 SCF= 9 NormRD= 0.000000003703 Uele= -3.376691766561 SCF= 10 NormRD= 0.000000000259 Uele= -3.376691765062 SCF= 11 NormRD= 0.000000000014 Uele= -3.376691765058 ******************************************************* Total energy (Hartree) at MD =11 ******************************************************* Uele. -3.376691765058 Ukin. 6.550488444761 UH0. -14.639345553056 UH1. 0.046534422970 Una. -6.171185661387 Unl. -0.170262095568 Uxc0. -1.675172148165 Uxc1. -1.675172148165 Ucore. 9.528524780355 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205589958256 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD=12 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376730387511 SCF= 2 NormRD= 0.000019465621 Uele= -3.376677746251 SCF= 3 NormRD= 0.000014704680 Uele= -3.376683945242 SCF= 4 NormRD= 0.000011142695 Uele= -3.376688635908 SCF= 5 NormRD= 0.000000612197 Uele= -3.376704069395 SCF= 6 NormRD= 0.000000124170 Uele= -3.376703740725 SCF= 7 NormRD= 0.000000015692 Uele= -3.376703664592 SCF= 8 NormRD= 0.000000001623 Uele= -3.376703682585 SCF= 9 NormRD= 0.000000000035 Uele= -3.376703684913 SCF= 10 NormRD= 0.000000000002 Uele= -3.376703684863 ******************************************************* Total energy (Hartree) at MD =12 ******************************************************* Uele. -3.376703684863 Ukin. 6.550533986312 UH0. -14.639393105430 UH1. 0.046535119798 Una. -6.171251731015 Unl. -0.170264504878 Uxc0. -1.675178920411 Uxc1. -1.675178920411 Ucore. 9.528607997583 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205590078452 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD=13 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376730570607 SCF= 2 NormRD= 0.000016336013 Uele= -3.376692032335 SCF= 3 NormRD= 0.000012462086 Uele= -3.376696939994 SCF= 4 NormRD= 0.000009550391 Uele= -3.376700647918 SCF= 5 NormRD= 0.000000840563 Uele= -3.376711961580 SCF= 6 NormRD= 0.000000104127 Uele= -3.376712404998 SCF= 7 NormRD= 0.000000014578 Uele= -3.376712353978 SCF= 8 NormRD= 0.000000001671 Uele= -3.376712369475 SCF= 9 NormRD= 0.000000000029 Uele= -3.376712371695 SCF= 10 NormRD= 0.000000000005 Uele= -3.376712371682 ******************************************************* Total energy (Hartree) at MD =13 ******************************************************* Uele. -3.376712371682 Ukin. 6.550567510380 UH0. -14.639428007227 UH1. 0.046535638069 Una. -6.171300343216 Unl. -0.170266282673 Uxc0. -1.675183902492 Uxc1. -1.675183902492 Ucore. 9.528669191677 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205590097973 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** SCF history at MD=14 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -3.376954014556 SCF= 2 NormRD= 0.000175255009 Uele= -3.376572673905 SCF= 3 NormRD= 0.000132979798 Uele= -3.376625683748 SCF= 4 NormRD= 0.000101235229 Uele= -3.376665670852 SCF= 5 NormRD= 0.000003993502 Uele= -3.376787658618 SCF= 6 NormRD= 0.000000564367 Uele= -3.376789764153 SCF= 7 NormRD= 0.000000106606 Uele= -3.376790005773 SCF= 8 NormRD= 0.000000013452 Uele= -3.376790079006 SCF= 9 NormRD= 0.000000000123 Uele= -3.376790096700 SCF= 10 NormRD= 0.000000000026 Uele= -3.376790096440 ******************************************************* Total energy (Hartree) at MD =14 ******************************************************* Uele. -3.376790096440 Ukin. 6.550866608060 UH0. -14.639739495086 UH1. 0.046540257659 Una. -6.171734432455 Unl. -0.170281988707 Uxc0. -1.675228335797 Uxc1. -1.675228335797 Ucore. 9.529215351005 Uhub. 0.000000000000 Ucs. 0.000000000000 Uzs. 0.000000000000 Uzo. 0.000000000000 Uef. 0.000000000000 UvdW 0.000000000000 Utot. -8.205590371118 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uene: 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) Chemical potential (Hartree) 0.000000000000 *********************************************************** *********************************************************** Eigenvalues (Hartree) for SCF KS-eq. *********************************************************** *********************************************************** Chemical Potential (Hartree) = 0.00000000000000 Number of States = 8.00000000000000 HOMO = 4 Eigenvalues Up-spin Down-spin 1 -0.63286180897593 -0.63286180897593 2 -0.35195111455799 -0.35195111455799 3 -0.35187024735157 -0.35187024735157 4 -0.35171187733434 -0.35171187733434 5 0.15950636003622 0.15950636003622 6 0.19396457215797 0.19396457215797 7 0.19413607081386 0.19413607081386 8 0.19423461783650 0.19423461783650 9 0.40362443723587 0.40362443723587 10 0.40363739998888 0.40363739998888 11 0.40367357945421 0.40367357945421 12 0.87965106310526 0.87965106310526 13 1.42059388379560 1.42059388379560 14 1.42066301712529 1.42066301712529 15 1.42074293213998 1.42074293213998 16 2.20050322594088 2.20050322594088 *********************************************************** *********************************************************** History of geometry optimization *********************************************************** *********************************************************** MD_iter SD_scaling |Maximum force| Maximum step Utot (Hartree/Bohr) (Ang) (Hartree) 1 1.25981733 0.31797903 0.10583545 -8.09322525 2 1.25981733 0.17984114 0.10583545 -8.16489521 3 1.25981733 0.06874202 0.04582802 -8.19673030 4 1.25981733 0.02010785 0.01340524 -8.20218798 5 3.14954331 0.01470360 0.02450600 -8.20336964 6 3.14954331 0.00705829 0.01176381 -8.20476972 7 3.14954331 0.00468667 0.00781112 -8.20526651 8 3.14954331 0.00274571 0.00043589 -8.20545665 9 3.14954331 0.00240182 0.00206460 -8.20546872 10 3.14954331 0.00187240 0.00825634 -8.20551439 11 3.14954331 0.00019107 0.00011937 -8.20558996 12 3.14954331 0.00011957 0.00003389 -8.20559008 13 3.14954331 0.00011342 0.00034614 -8.20559010 14 3.14954331 0.00005573 0.00000000 -8.20559037 *********************************************************** *********************************************************** Mulliken populations *********************************************************** *********************************************************** Total spin moment (muB) 0.000000000 Up spin Down spin Sum Diff 1 C 2.169930596 2.169930596 4.339861192 0.000000000 2 H 0.457519793 0.457519793 0.915039586 0.000000000 3 H 0.457517951 0.457517951 0.915035902 0.000000000 4 H 0.457517862 0.457517862 0.915035723 0.000000000 5 H 0.457513798 0.457513798 0.915027597 0.000000000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Decomposed Mulliken populations 1 C Up spin Down spin Sum Diff multiple s 0 0.579613839 0.579613839 1.159227677 0.000000000 sum over m 0.579613839 0.579613839 1.159227677 0.000000000 s 1 -0.004944589 -0.004944589 -0.009889179 0.000000000 sum over m -0.004944589 -0.004944589 -0.009889179 0.000000000 sum over m+mul 0.574669249 0.574669249 1.149338499 0.000000000 px 0 0.540531897 0.540531897 1.081063795 0.000000000 py 0 0.540518106 0.540518106 1.081036212 0.000000000 pz 0 0.540532018 0.540532018 1.081064037 0.000000000 sum over m 1.621582022 1.621582022 3.243164044 0.000000000 px 1 -0.008772070 -0.008772070 -0.017544140 0.000000000 py 1 -0.008775979 -0.008775979 -0.017551957 0.000000000 pz 1 -0.008772627 -0.008772627 -0.017545253 0.000000000 sum over m -0.026320675 -0.026320675 -0.052641350 0.000000000 sum over m+mul 1.595261347 1.595261347 3.190522693 0.000000000 2 H Up spin Down spin Sum Diff multiple s 0 0.452707351 0.452707351 0.905414702 0.000000000 sum over m 0.452707351 0.452707351 0.905414702 0.000000000 s 1 0.004812442 0.004812442 0.009624885 0.000000000 sum over m 0.004812442 0.004812442 0.009624885 0.000000000 sum over m+mul 0.457519793 0.457519793 0.915039586 0.000000000 3 H Up spin Down spin Sum Diff multiple s 0 0.452704257 0.452704257 0.905408513 0.000000000 sum over m 0.452704257 0.452704257 0.905408513 0.000000000 s 1 0.004813694 0.004813694 0.009627389 0.000000000 sum over m 0.004813694 0.004813694 0.009627389 0.000000000 sum over m+mul 0.457517951 0.457517951 0.915035902 0.000000000 4 H Up spin Down spin Sum Diff multiple s 0 0.452704308 0.452704308 0.905408616 0.000000000 sum over m 0.452704308 0.452704308 0.905408616 0.000000000 s 1 0.004813554 0.004813554 0.009627107 0.000000000 sum over m 0.004813554 0.004813554 0.009627107 0.000000000 sum over m+mul 0.457517862 0.457517862 0.915035723 0.000000000 5 H Up spin Down spin Sum Diff multiple s 0 0.452697588 0.452697588 0.905395177 0.000000000 sum over m 0.452697588 0.452697588 0.905395177 0.000000000 s 1 0.004816210 0.004816210 0.009632420 0.000000000 sum over m 0.004816210 0.004816210 0.009632420 0.000000000 sum over m+mul 0.457513798 0.457513798 0.915027597 0.000000000 *********************************************************** *********************************************************** Dipole moment (Debye) *********************************************************** *********************************************************** Absolute D 0.00003353 Dx Dy Dz Total 0.00002939 -0.00000241 -0.00001595 Core 1.53542576 -0.00155682 -2.30455187 Electron -1.53539636 0.00155440 2.30453592 Back ground -0.00000000 0.00000000 0.00000000 *********************************************************** *********************************************************** xyz-coordinates (Ang) and forces (Hartree/Bohr) *********************************************************** *********************************************************** *********************************************************** *********************************************************** Fractional coordinates of the final structure *********************************************************** *********************************************************** 1 C 0.00420702295714 0.99999465386123 0.99368830688184 2 H 0.91048153663412 0.92597652764564 0.99349269899686 3 H 0.00401517168049 0.07406766823207 0.90000161444259 4 H 0.00410290000083 0.07350296280568 0.08773564733706 5 H 0.09821536344458 0.92643632391248 0.99352125055325 *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Elapsed.Time. 21.269 Min_ID Min_Time Max_ID Max_Time Total Computational Time = 15 21.218 0 21.269 readfile = 15 4.605 6 4.607 truncation = 0 0.000 0 0.000 MD_pac = 0 0.014 13 0.015 OutData = 7 0.000 0 0.050 DFT = 1 15.832 12 15.915 *** In DFT *** Set_OLP_Kin = 9 0.952 1 1.140 Set_Nonlocal = 1 0.703 9 0.973 Set_ProExpn_VNA = 1 2.264 14 2.349 Set_Hamiltonian = 4 4.891 9 4.892 Poisson = 14 0.438 7 0.440 Diagonalization = 6 0.127 15 0.142 Mixing_DM = 0 0.021 15 0.021 Force = 2 1.832 11 1.832 Total_Energy = 8 1.423 0 1.476 Set_Aden_Grid = 14 0.100 1 0.245 Set_Orbitals_Grid = 15 0.000 1 0.823 Set_Density_Grid = 15 0.937 6 1.785 RestartFileDFT = 12 0.079 15 0.722 Mulliken_Charge = 5 0.014 6 0.015 FFT(2D)_Density = 0 0.000 0 0.000 Others = 1 0.063 15 1.062