1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 1 MPI processes and 1 OpenMP threads. 6 7 Sun Mar 27 18:28:26 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Mol_MnO 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 1 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 2 26<Definition.of.Atomic.Species 27 Mn Mn8.0-s2p2d2 Mn_PBE13 28 O O5.0-s2p2d1 O_PBE13 29Definition.of.Atomic.Species> 30 31# 32# Atoms 33# 34 35Atoms.Number 2 36Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 37<Atoms.SpeciesAndCoordinates # Unit=Ang 38 1 Mn 0.00000 0.00000 0.00000 9.0 6.0 39 2 O 1.70000 0.00000 0.00000 3.0 3.0 40Atoms.SpeciesAndCoordinates> 41Atoms.UnitVectors.Unit Ang # Ang|AU 42#<Atoms.UnitVectors # unit=Ang. 43# 18.0 0.0 0.0 44# 0.0 18.0 0.0 45# 0.0 0.0 18.0 46#Atoms.UnitVectors> 47 48# 49# SCF or Electronic System 50# 51 52scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 53scf.SpinPolarization On # On|Off|NC 54scf.ElectronicTemperature 300.0 # default=300 (K) 55scf.energycutoff 150.0 # default=150 (Ry) 56scf.maxIter 80 # default=40 57scf.EigenvalueSolver Cluster # Recursion|Cluster|Band 58scf.Kgrid 1 1 1 # means 4x4x4 59scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 60scf.Init.Mixing.Weight 0.001 # default=0.30 61scf.Min.Mixing.Weight 0.001 # default=0.001 62scf.Max.Mixing.Weight 0.60 # default=0.40 63scf.Mixing.History 20 # default=5 64scf.Mixing.StartPulay 10 # default=6 65scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 66 67 68# 69# MD or Geometry Optimization 70# 71 72MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 73 # Constraint_Opt|DIIS2|Constraint_DIIS2 74MD.maxIter 1 # default=1 75MD.TimeStep 1.0 # default=0.5 (fs) 76MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr) 77MD.Opt.DIIS_Mixing 0.01 # default=0.5 78 79 80*********************************************************** 81*********************************************************** 82 83 Required cutoff energy (Ryd) for 3D-grids = 150.0000 84 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 85 Num. of grids of a-, b-, and c-axes = 70, 70, 70 86 87 Num.Grid1. 70 88 Num.Grid2. 70 89 Num.Grid3. 70 90 91 92 Cell_Volume = 5788.986097769213 (Bohr^3) 93 GridVol = 0.016877510489 (Bohr^3) 94 Cell vectors (bohr) of the grid cell (gtv) 95 gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 96 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 97 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 98 |gtv_a| = 0.256509111003 99 |gtv_b| = 0.256509111003 100 |gtv_c| = 0.256509111003 101 102*********************************************************** 103*********************************************************** 104 105 106*********************************************************** 107*********************************************************** 108 SCF history at MD= 1 109*********************************************************** 110*********************************************************** 111 112 SCF= 1 NormRD= 1.000000000000 Uele= -23.978392233595 113 SCF= 2 NormRD= 3.626058932217 Uele= -23.973208902972 114 SCF= 3 NormRD= 3.618526644604 Uele= -23.968752911714 115 SCF= 4 NormRD= 2.059139601042 Uele= -22.957439609998 116 SCF= 5 NormRD= 1.393161677060 Uele= -21.703664515855 117 SCF= 6 NormRD= 8.135412457729 Uele= -22.516319353049 118 SCF= 7 NormRD= 4.981503969818 Uele= -22.207819865885 119 SCF= 8 NormRD= 1.266247800757 Uele= -21.998972180322 120 SCF= 9 NormRD= 1.037142952219 Uele= -21.951367552827 121 SCF= 10 NormRD= 0.462698716348 Uele= -21.846757895005 122 SCF= 11 NormRD= 0.332743325937 Uele= -21.820315916556 123 SCF= 12 NormRD= 0.064730112691 Uele= -21.827672879030 124 SCF= 13 NormRD= 0.031353504695 Uele= -21.755909772817 125 SCF= 14 NormRD= 0.016670903475 Uele= -21.786650215850 126 SCF= 15 NormRD= 0.005550432415 Uele= -21.789376623857 127 SCF= 16 NormRD= 0.003679184282 Uele= -21.792312547813 128 SCF= 17 NormRD= 0.001433221215 Uele= -21.792909593496 129 SCF= 18 NormRD= 0.000099482679 Uele= -21.793012987787 130 SCF= 19 NormRD= 0.000064061879 Uele= -21.793039204005 131 SCF= 20 NormRD= 0.000001189421 Uele= -21.793006372326 132 SCF= 21 NormRD= 0.000000167620 Uele= -21.793005480381 133 SCF= 22 NormRD= 0.000000096258 Uele= -21.793005637138 134 SCF= 23 NormRD= 0.000000032443 Uele= -21.793005646344 135 SCF= 24 NormRD= 0.000000009590 Uele= -21.793005641326 136 SCF= 25 NormRD= 0.000000000955 Uele= -21.793005639983 137 SCF= 26 NormRD= 0.000000000190 Uele= -21.793005639931 138 139******************************************************* 140 Total energy (Hartree) at MD = 1 141******************************************************* 142 143 Uele. -21.793005639931 144 145 Ukin. 67.314444541057 146 UH0. -128.484096555298 147 UH1. 0.054688233010 148 Una. -68.840970465844 149 Unl. -2.553260757693 150 Uxc0. -10.034377737977 151 Uxc1. -6.573058047965 152 Ucore. 28.015266123529 153 Uhub. 0.000000000000 154 Ucs. 0.000000000000 155 Uzs. 0.000000000000 156 Uzo. 0.000000000000 157 Uef. 0.000000000000 158 UvdW 0.000000000000 159 Utot. -121.101364667181 160 161 Note: 162 163 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 164 165 Uene: band energy 166 Ukin: kinetic energy 167 UH0: electric part of screened Coulomb energy 168 UH1: difference electron-electron Coulomb energy 169 Una: neutral atom potential energy 170 Unl: non-local potential energy 171 Uxc0: exchange-correlation energy for alpha spin 172 Uxc1: exchange-correlation energy for beta spin 173 Ucore: core-core Coulomb energy 174 Uhub: LDA+U energy 175 Ucs: constraint energy for spin orientation 176 Uzs: Zeeman term for spin magnetic moment 177 Uzo: Zeeman term for orbital magnetic moment 178 Uef: electric energy by electric field 179 UvdW: semi-empirical vdW energy 180 181 (see also PRB 72, 045121(2005) for the energy contributions) 182 183 184 185 Chemical potential (Hartree) -0.143247842789 186 187*********************************************************** 188*********************************************************** 189 Eigenvalues (Hartree) for SCF KS-eq. 190*********************************************************** 191*********************************************************** 192 193 Chemical Potential (Hartree) = -0.14324784278870 194 Number of States = 21.00000000000000 195 HOMO for up-spin = 13 196 HOMO for down-spin = 8 197 Eigenvalues 198 Up-spin Down-spin 199 1 -3.14495769931344 -2.98624080875165 200 2 -2.00401540848463 -1.85331782550546 201 3 -2.00401540454602 -1.84010127311405 202 4 -1.99252987694604 -1.84010127134318 203 5 -0.76948573949109 -0.75117302217458 204 6 -0.29077362581210 -0.25453729555775 205 7 -0.28533175428910 -0.21786658730889 206 8 -0.28533175321413 -0.21786658658965 207 9 -0.25718863685954 -0.11791829482650 208 10 -0.25534763562524 -0.10653726894805 209 11 -0.20435255632683 -0.10647703414856 210 12 -0.16923543999986 -0.07288169753935 211 13 -0.16923543897806 -0.07288169573202 212 14 -0.10668930663150 -0.04481232902671 213 15 0.08860133364281 0.17549286424974 214 16 0.08860133433847 0.17549286510706 215 17 0.20870700480897 0.27401759326078 216 18 0.25702547219544 0.33817248316533 217 19 0.25751880331916 0.33839504661417 218 20 0.31973043521785 0.37580504206055 219 21 0.31973043578057 0.37580504307277 220 22 0.44205576551611 0.46634056315263 221 23 0.67918078454790 0.69843243442281 222 24 0.67918078496350 0.69843243459680 223 25 0.68399393998468 0.70119854970439 224 26 1.13258714385536 1.14673658683713 225 27 1.13298591244668 1.14712460051622 226 28 1.21786221984220 1.23876209782732 227 29 1.45743372508649 1.47086637490828 228 30 1.45743372538063 1.47086637508768 229 31 2.36855396062995 2.38161652575088 230 231*********************************************************** 232*********************************************************** 233 Mulliken populations 234*********************************************************** 235*********************************************************** 236 237 Total spin moment (muB) 5.000000000 238 239 Up spin Down spin Sum Diff 240 1 Mn 9.602356485 4.950192353 14.552548838 4.652164132 241 2 O 3.397643515 3.049807647 6.447451162 0.347835868 242 243 Sum of MulP: up = 13.00000 down = 8.00000 244 total= 21.00000 ideal(neutral)= 21.00000 245 246 247 Decomposed Mulliken populations 248 249 1 Mn Up spin Down spin Sum Diff 250 multiple 251 s 0 1.000344027 0.999649319 1.999993345 0.000694708 252 sum over m 1.000344027 0.999649319 1.999993345 0.000694708 253 s 1 0.658994544 0.049098488 0.708093031 0.609896056 254 sum over m 0.658994544 0.049098488 0.708093031 0.609896056 255 sum over m+mul 1.659338570 1.048747806 2.708086376 0.610590764 256 px 0 1.001264834 1.002260261 2.003525095 -0.000995427 257 py 0 1.000354416 1.000305616 2.000660031 0.000048800 258 pz 0 1.000354416 1.000305616 2.000660031 0.000048800 259 sum over m 3.001973665 3.002871492 6.004845158 -0.000897827 260 px 1 0.026625950 0.023483851 0.050109801 0.003142099 261 py 1 0.067897568 0.020722705 0.088620273 0.047174864 262 pz 1 0.067897568 0.020722705 0.088620273 0.047174864 263 sum over m 0.162421087 0.064929261 0.227350348 0.097491826 264 sum over m+mul 3.164394752 3.067800753 6.232195505 0.096593999 265 d3z^2-r^2 0 0.933661088 0.054903559 0.988564647 0.878757529 266 dx^2-y^2 0 0.801993607 0.164710611 0.966704218 0.637282996 267 dxy 0 0.999812242 0.271376546 1.271188788 0.728435696 268 dxz 0 0.999812242 0.271376541 1.271188783 0.728435701 269 dyz 0 0.999131573 0.000000000 0.999131573 0.999131573 270 sum over m 4.734410752 0.762367258 5.496778010 3.972043494 271 d3z^2-r^2 1 0.003693385 0.001495160 0.005188545 0.002198226 272 dx^2-y^2 1 0.008749700 0.004485497 0.013235197 0.004264203 273 dxy 1 0.015100043 0.032647939 0.047747982 -0.017547897 274 dxz 1 0.015100043 0.032647939 0.047747982 -0.017547897 275 dyz 1 0.001569241 0.000000000 0.001569241 0.001569241 276 sum over m 0.044212411 0.071276535 0.115488946 -0.027064124 277 sum over m+mul 4.778623163 0.833643793 5.612266956 3.944979370 278 279 2 O Up spin Down spin Sum Diff 280 multiple 281 s 0 0.957948592 0.945508152 1.903456744 0.012440441 282 sum over m 0.957948592 0.945508152 1.903456744 0.012440441 283 s 1 -0.002196760 -0.001418843 -0.003615604 -0.000777917 284 sum over m -0.002196760 -0.001418843 -0.003615604 -0.000777917 285 sum over m+mul 0.955751832 0.944089308 1.899841141 0.011662524 286 px 0 0.601351128 0.755660879 1.357012007 -0.154309751 287 py 0 0.922983161 0.677111191 1.600094352 0.245871970 288 pz 0 0.922983161 0.677111196 1.600094357 0.245871966 289 sum over m 2.447317450 2.109883266 4.557200716 0.337434184 290 px 1 0.008034959 -0.000772320 0.007262639 0.008807279 291 py 1 -0.003534261 0.000682050 -0.002852211 -0.004216311 292 pz 1 -0.003534261 0.000682050 -0.002852211 -0.004216311 293 sum over m 0.000966437 0.000591780 0.001558217 0.000374657 294 sum over m+mul 2.448283888 2.110475046 4.558758934 0.337808842 295 d3z^2-r^2 0 -0.000446299 0.000233845 -0.000212454 -0.000680144 296 dx^2-y^2 0 -0.000018754 0.000701542 0.000682788 -0.000720296 297 dxy 0 -0.002613169 -0.002846047 -0.005459216 0.000232878 298 dxz 0 -0.002613169 -0.002846047 -0.005459216 0.000232878 299 dyz 0 -0.000700814 0.000000000 -0.000700814 -0.000700814 300 sum over m -0.006392205 -0.004756707 -0.011148912 -0.001635497 301 sum over m+mul -0.006392205 -0.004756707 -0.011148912 -0.001635497 302 303*********************************************************** 304*********************************************************** 305 Dipole moment (Debye) 306*********************************************************** 307*********************************************************** 308 309 Absolute D 5.10031102 310 311 Dx Dy Dz 312 Total -5.10031102 0.00000000 0.00000000 313 Core 48.99270934 0.00000000 0.00000000 314 Electron -54.09302036 0.00000000 0.00000000 315 Back ground -0.00000000 -0.00000000 0.00000000 316 317*********************************************************** 318*********************************************************** 319 xyz-coordinates (Ang) and forces (Hartree/Bohr) 320*********************************************************** 321*********************************************************** 322 323<coordinates.forces 324 2 325 1 Mn 0.00000 0.00000 0.00000 0.012279203839 -0.000000000000 -0.000000000000 326 2 O 1.70000 0.00000 0.00000 -0.023163026006 -0.000000000000 -0.000000000000 327coordinates.forces> 328 329*********************************************************** 330*********************************************************** 331 Fractional coordinates of the final structure 332*********************************************************** 333*********************************************************** 334 335 1 Mn 0.00000000000000 0.00000000000000 0.00000000000000 336 2 O 0.17891506955596 0.00000000000000 0.00000000000000 337 338*********************************************************** 339*********************************************************** 340 Computational Time (second) 341*********************************************************** 342*********************************************************** 343 344 Elapsed.Time. 28.602 345 346 Min_ID Min_Time Max_ID Max_Time 347 Total Computational Time = 0 28.602 0 28.602 348 readfile = 0 7.900 0 7.900 349 truncation = 0 0.000 0 0.000 350 MD_pac = 0 0.000 0 0.000 351 OutData = 0 1.738 0 1.738 352 DFT = 0 18.717 0 18.717 353 354*** In DFT *** 355 356 Set_OLP_Kin = 0 0.120 0 0.120 357 Set_Nonlocal = 0 0.110 0 0.110 358 Set_ProExpn_VNA = 0 0.182 0 0.182 359 Set_Hamiltonian = 0 7.235 0 7.235 360 Poisson = 0 0.519 0 0.519 361 Diagonalization = 0 0.047 0 0.047 362 Mixing_DM = 0 6.905 0 6.905 363 Force = 0 0.489 0 0.489 364 Total_Energy = 0 0.221 0 0.221 365 Set_Aden_Grid = 0 0.037 0 0.037 366 Set_Orbitals_Grid = 0 0.055 0 0.055 367 Set_Density_Grid = 0 1.574 0 1.574 368 RestartFileDFT = 0 0.006 0 0.006 369 Mulliken_Charge = 0 0.001 0 0.001 370 FFT(2D)_Density = 0 1.061 0 1.061 371 Others = 0 0.154 0 0.154 372