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 18:22:20 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name Cr2 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 1 26<Definition.of.Atomic.Species 27 Cr Cr8.0-s2p1d1 Cr_CA13 28Definition.of.Atomic.Species> 29 30<Hubbard.U.values # eV 31 Cr 1s 0.0 2s 0.0 1p 0.0 1d 1.0 32Hubbard.U.values> 33 34# 35# Atoms 36# 37 38Atoms.Number 2 39Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 40<Atoms.SpeciesAndCoordinates 41 1 Cr 0.00000 0.00000 0.00000 6.0 8.0 42.0 79.0 42.0 79.0 1 off 42 2 Cr 2.00000 0.00000 0.00000 8.0 6.0 42.0 79.0 42.0 79.0 1 off 43Atoms.SpeciesAndCoordinates> 44Atoms.UnitVectors.Unit Ang # Ang|AU 45#<Atoms.UnitVectors 46# 10.0 0.0 0.0 47# 0.0 10.0 0.0 48# 0.0 0.0 10.0 49#Atoms.UnitVectors> 50 51# 52# SCF or Electronic System1 53# 54 55scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 56scf.SpinPolarization nc # On|Off|NC 57scf.Hubbard.U on # On|Off , default=off 58scf.Hubbard.Occupation dual # onsite|full|dual, default=dual 59scf.SpinOrbit.Coupling on # On|Off, default=off 60scf.Constraint.NC.Spin on # On|Off, default=off 61scf.Constraint.NC.Spin.v 0.5 # default=0.0 (eV) 62scf.ElectronicTemperature 800.0 # default=300 (K) 63scf.energycutoff 180.0 # default=150 (Ry) 64scf.maxIter 100 # default=40 65scf.EigenvalueSolver cluster # Recursion|Cluster|Band 66scf.Kgrid 1 1 1 # means n1 x n2 x n3 67scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 68scf.Init.Mixing.Weight 0.0010 # default=0.30 69scf.Min.Mixing.Weight 0.0001 # default=0.001 70scf.Max.Mixing.Weight 0.3000 # default=0.40 71scf.Mixing.History 20 # default=5 72scf.Mixing.StartPulay 5 # default=6 73scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 74 75# 76# MD or Geometry Optimization 77# 78 79MD.Type nomd # Nomd|Constant_Energy_MD|Opt 80MD.maxIter 1 # default=1 81MD.TimeStep 1.0 # default=0.5 (fs) 82MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 83 84 85*********************************************************** 86*********************************************************** 87 88 Required cutoff energy (Ryd) for 3D-grids = 180.0000 89 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 90 Num. of grids of a-, b-, and c-axes = 96, 80, 80 91 92 Num.Grid1. 96 93 Num.Grid2. 80 94 Num.Grid3. 80 95 96 97 Cell_Volume = 7888.391352601704 (Bohr^3) 98 GridVol = 0.012839178634 (Bohr^3) 99 Cell vectors (bohr) of the grid cell (gtv) 100 gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 101 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 102 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 103 |gtv_a| = 0.234159840592 104 |gtv_b| = 0.234159840592 105 |gtv_c| = 0.234159840592 106 107*********************************************************** 108*********************************************************** 109 110 111*********************************************************** 112*********************************************************** 113 SCF history at MD= 1 114*********************************************************** 115*********************************************************** 116 117 SCF= 1 NormRD= 1.000000000000 Uele= -36.869452198532 118 SCF= 2 NormRD= 0.957691899656 Uele= -36.820798314999 119 SCF= 3 NormRD= 0.563692969803 Uele= -32.864301593888 120 SCF= 4 NormRD= 0.553443811864 Uele= -32.859868694247 121 SCF= 5 NormRD= 0.457934956250 Uele= -32.868051838089 122 SCF= 6 NormRD= 0.378447968884 Uele= -32.861463860506 123 SCF= 7 NormRD= 0.071512917158 Uele= -32.767242055763 124 SCF= 8 NormRD= 0.021638809610 Uele= -32.749465707953 125 SCF= 9 NormRD= 0.004327793113 Uele= -32.744410474681 126 SCF= 10 NormRD= 0.002054250090 Uele= -32.743077610098 127 SCF= 11 NormRD= 0.000998944366 Uele= -32.743010831093 128 SCF= 12 NormRD= 0.000356287452 Uele= -32.742732609551 129 SCF= 13 NormRD= 0.000097284909 Uele= -32.742563970933 130 SCF= 14 NormRD= 0.000023205737 Uele= -32.742528254642 131 SCF= 15 NormRD= 0.000006673690 Uele= -32.742520263622 132 SCF= 16 NormRD= 0.000000490013 Uele= -32.742517025477 133 SCF= 17 NormRD= 0.000000030925 Uele= -32.742516776343 134 SCF= 18 NormRD= 0.000000030283 Uele= -32.742516764678 135 SCF= 19 NormRD= 0.000000018580 Uele= -32.742516770929 136 SCF= 20 NormRD= 0.000000012643 Uele= -32.742516776747 137 SCF= 21 NormRD= 0.000000011561 Uele= -32.742516776641 138 SCF= 22 NormRD= 0.000000010379 Uele= -32.742516776824 139 SCF= 23 NormRD= 0.000000003069 Uele= -32.742516778590 140 SCF= 24 NormRD= 0.000000002263 Uele= -32.742516778723 141 SCF= 25 NormRD= 0.000000000867 Uele= -32.742516778815 142 143******************************************************* 144 Total energy (Hartree) at MD = 1 145******************************************************* 146 147 Uele. -32.742516778815 148 149 Ukin. 82.303682352997 150 UH0. -193.568713009044 151 UH1. 0.056363065319 152 Una. -81.177801688637 153 Unl. -11.651520813447 154 Uxc0. -13.947406205877 155 Uxc1. -8.433187464581 156 Ucore. 51.859370402000 157 Uhub. 0.023954453201 158 Ucs. 0.000000000007 159 Uzs. 0.000000000000 160 Uzo. 0.000000000000 161 Uef. 0.000000000000 162 UvdW 0.000000000000 163 Utot. -174.535258908062 164 165 Note: 166 167 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 168 169 Uene: band energy 170 Ukin: kinetic energy 171 UH0: electric part of screened Coulomb energy 172 UH1: difference electron-electron Coulomb energy 173 Una: neutral atom potential energy 174 Unl: non-local potential energy 175 Uxc0: exchange-correlation energy for alpha spin 176 Uxc1: exchange-correlation energy for beta spin 177 Ucore: core-core Coulomb energy 178 Uhub: LDA+U energy 179 Ucs: constraint energy for spin orientation 180 Uzs: Zeeman term for spin magnetic moment 181 Uzo: Zeeman term for orbital magnetic moment 182 Uef: electric energy by electric field 183 UvdW: semi-empirical vdW energy 184 185 (see also PRB 72, 045121(2005) for the energy contributions) 186 187 188 189 Chemical potential (Hartree) -0.118197780102 190 191*********************************************************** 192*********************************************************** 193 Eigenvalues (Hartree) for non-collinear KS-eq. 194*********************************************************** 195*********************************************************** 196 197 Chemical Potential (Hartree) = -0.11819778010249 198 Number of States = 28.00000000000000 199 HOMO = 28 200 Eigenvalues 201 202 1 -2.75303345992686 203 2 -2.75303345945483 204 3 -2.61629893367440 205 4 -2.61629893317126 206 5 -1.73763050252616 207 6 -1.73763050175610 208 7 -1.71640106623912 209 8 -1.71640106534091 210 9 -1.70639418016215 211 10 -1.70639417953330 212 11 -1.59286212655780 213 12 -1.59286212625307 214 13 -1.57387814433427 215 14 -1.57387814350834 216 15 -1.56705725245614 217 16 -1.56705725200006 218 17 -0.19546045975089 219 18 -0.19546045961375 220 19 -0.19471678670878 221 20 -0.19471678625919 222 21 -0.19116874907354 223 22 -0.19116874854091 224 23 -0.17824673337144 225 24 -0.17824673289034 226 25 -0.17438792159986 227 26 -0.17438792126926 228 27 -0.17372207660047 229 28 -0.17372207624372 230 29 -0.06434969739074 231 30 -0.06434969732842 232 31 -0.01880333136975 233 32 -0.01880333096497 234 33 -0.01784730136127 235 34 -0.01784730085115 236 35 -0.01498912231740 237 36 -0.01498912203446 238 37 -0.01398422147083 239 38 -0.01398422120792 240 39 -0.00191576688841 241 40 -0.00191576674848 242 243*********************************************************** 244*********************************************************** 245 Mulliken populations 246*********************************************************** 247*********************************************************** 248 249 Total spin moment (muB) 0.000000003 Angles (Deg) 122.801047443 104.173918259 250 251 Up Down Sum Diff theta phi 252 1 Cr 9.37738 4.62262 14.00000 4.75477 138.00003 259.00034 253 2 Cr 9.37738 4.62262 14.00000 4.75477 41.99997 79.00034 254 255 Sum of MulP: up = 18.75477 down = 9.24523 256 total= 28.00000 ideal(neutral)= 28.00000 257 258 259 Decomposed Mulliken populations 260 261 1 Cr Up spin Down spin Sum Diff Angles(Deg) 262 multiple 263 s 0 1.001201768 1.000202402 2.001404170 0.000999366 41.9995 79.0056 264 sum over m 1.001201768 1.000202402 2.001404170 0.000999366 265 s 1 0.740721982 0.254295010 0.995016992 0.486426973 137.9999 258.9987 266 sum over m 0.740721982 0.254295010 0.995016992 0.486426973 267 sum over m+mul 1.741923750 1.254497412 2.996421162 0.487426339 268 px 0 1.000036566 0.999455296 1.999491862 0.000581271 42.0005 78.9946 269 py 0 1.000086612 0.999974820 2.000061432 0.000111791 41.8706 78.9651 270 pz 0 1.000086482 0.999974980 2.000061462 0.000111502 42.1316 79.0151 271 sum over m 3.000209660 2.999405097 5.999614756 0.000804563 272 sum over m+mul 3.000209660 2.999405097 5.999614756 0.000804563 273 d3z^2-r^2 0 0.960371029 0.040636550 1.001007579 0.919734480 138.0073 259.0012 274 dx^2-y^2 0 0.907502307 0.095550685 1.003052992 0.811951622 137.9919 259.0005 275 dxy 0 0.891178537 0.108778562 0.999957098 0.782399975 137.9918 258.9994 276 dxz 0 0.891178030 0.108779554 0.999957584 0.782398476 138.0078 258.9963 277 dyz 0 0.986823558 0.013165270 0.999988828 0.973658288 138.0004 259.0041 278 sum over m 4.637053461 0.366910620 5.003964081 4.270142841 279 sum over m+mul 4.637053461 0.366910620 5.003964081 4.270142841 280 281 2 Cr Up spin Down spin Sum Diff Angles(Deg) 282 multiple 283 s 0 1.001201768 1.000202402 2.001404170 0.000999366 138.0005 259.0054 284 sum over m 1.001201768 1.000202402 2.001404170 0.000999366 285 s 1 0.740721987 0.254295004 0.995016991 0.486426983 42.0001 78.9987 286 sum over m 0.740721987 0.254295004 0.995016991 0.486426983 287 sum over m+mul 1.741923755 1.254497406 2.996421161 0.487426349 288 px 0 1.000036563 0.999455299 1.999491862 0.000581264 138.0002 259.0017 289 py 0 1.000086510 0.999974922 2.000061432 0.000111588 138.2458 258.9861 290 pz 0 1.000086577 0.999974885 2.000061462 0.000111692 137.7607 259.0787 291 sum over m 3.000209650 2.999405106 5.999614756 0.000804544 292 sum over m+mul 3.000209650 2.999405106 5.999614756 0.000804544 293 d3z^2-r^2 0 0.960370886 0.040636693 1.001007579 0.919734192 41.9926 79.0012 294 dx^2-y^2 0 0.907502443 0.095550549 1.003052992 0.811951894 42.0082 79.0005 295 dxy 0 0.891178435 0.108778663 0.999957098 0.782399772 42.0082 78.9994 296 dxz 0 0.891178125 0.108779460 0.999957585 0.782398665 41.9922 78.9963 297 dyz 0 0.986823558 0.013165270 0.999988828 0.973658288 41.9996 79.0041 298 sum over m 4.637053447 0.366910636 5.003964083 4.270142811 299 sum over m+mul 4.637053447 0.366910636 5.003964083 4.270142811 300 301*********************************************************** 302*********************************************************** 303 Orbital moments 304*********************************************************** 305*********************************************************** 306 307 Total Orbital Moment (muB) 0.000000008 Angles (Deg) 98.232074944 89.803186552 308 309 Orbital moment (muB) theta (Deg) phi (Deg) 310 1 Cr 0.00020 105.03303 -13.73051 311 2 Cr 0.00020 74.96742 166.26725 312 313 314 Decomposed Orbital Moments 315 316 1 Cr Orbital Moment(muB) Angles (Deg) 317 multiple 318 s 0 0.000000000 90.0000 0.0000 319 sum over m 0.000000000 90.0000 0.0000 320 s 1 0.000000000 90.0000 0.0000 321 sum over m 0.000000000 90.0000 0.0000 322 px 0 0.000034749 41.4722 90.0000 323 py 0 0.000026181 6.0234 -0.0000 324 pz 0 0.000023176 90.0000 83.1921 325 sum over m 0.000069715 41.6735 83.1921 326 d3z^2-r^2 0 0.000027927 90.0000 -16.8061 327 dx^2-y^2 0 0.000107529 141.5282 -82.3489 328 dxy 0 0.000104954 143.3336 26.8665 329 dxz 0 0.000098421 70.9774 -53.0676 330 dyz 0 0.000055692 54.8288 38.4736 331 sum over m 0.000229934 116.9513 -26.7042 332 333 2 Cr Orbital Moment(muB) Angles (Deg) 334 multiple 335 s 0 0.000000000 90.0000 0.0000 336 sum over m 0.000000000 90.0000 0.0000 337 s 1 0.000000000 90.0000 0.0000 338 sum over m 0.000000000 90.0000 0.0000 339 px 0 0.000034749 138.5278 -90.0000 340 py 0 0.000026181 173.9766 180.0000 341 pz 0 0.000023176 90.0000 263.1921 342 sum over m 0.000069715 138.3265 263.1921 343 d3z^2-r^2 0 0.000027927 90.0000 163.1912 344 dx^2-y^2 0 0.000107530 38.4729 97.6509 345 dxy 0 0.000104953 36.6666 206.8661 346 dxz 0 0.000098424 109.0221 126.9311 347 dyz 0 0.000055691 125.1712 218.4731 348 sum over m 0.000229936 63.0493 153.2939 349 350 351 352 353*********************************************************** 354*********************************************************** 355 Occupation Number in LDA+U and Constraint DFT 356 357 Eigenvalues and eigenvectors for a matrix consisting 358 of occupation numbers on each site 359*********************************************************** 360*********************************************************** 361 362 363 1 Cr 364 Sum of occupancy numbers = 13.999999999934 365 366 1 2 367 0.01306 0.01309 368 369 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 370 371 1 Cr 0 s 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 372 1 s -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 373 0 px 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 374 0 py -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 375 0 pz 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 376 0 d3z^2-r^2 0.29641 -0.32393 -0.10527 -0.13047 -0.51451 -0.44282 -0.20778 0.15834 377 0 dx^2-y^2 0.17112 -0.18703 -0.06079 -0.07534 -0.29704 -0.25567 -0.11998 0.09143 378 0 dxy -0.00439 -0.00031 0.00314 0.00243 -0.00449 0.00250 -0.00208 0.00135 379 0 dxz 0.00215 -0.00499 -0.00135 0.00233 0.00047 0.00400 0.00254 0.00287 380 0 dyz -0.58027 -0.52771 -0.23767 0.18367 0.32907 -0.38469 -0.11534 -0.15796 381 382 3 4 383 0.10404 0.10861 384 385 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 386 387 1 Cr 0 s -0.00918 0.00000 -0.00066 0.00346 0.00015 0.00000 0.00019 0.00006 388 1 s -0.26697 0.00011 -0.01951 0.10061 0.00367 0.00205 0.00103 -0.00124 389 0 px -0.00458 -0.00000 -0.00032 0.00172 0.00009 -0.00005 0.00021 0.00010 390 0 py -0.00001 0.00272 0.00097 0.00019 -0.00490 -0.00259 -0.00130 0.00161 391 0 pz -0.00001 -0.00236 -0.00096 -0.00016 -0.00539 -0.00312 -0.00160 0.00185 392 0 d3z^2-r^2 0.39693 0.00004 0.02894 -0.15172 -0.00848 0.00382 -0.00428 0.00091 393 0 dx^2-y^2 -0.68844 0.00019 -0.04978 0.25821 0.00863 0.00531 0.00960 0.00182 394 0 dxy -0.00178 0.30920 0.11207 0.02235 -0.54792 -0.28791 -0.14727 0.18343 395 0 dxz -0.00176 -0.27038 -0.10696 -0.01870 -0.60405 -0.35103 -0.17750 0.20375 396 0 dyz 0.00292 -0.00011 0.00044 -0.00079 -0.00021 0.00119 -0.00450 -0.00299 397 398 5 6 399 0.10978 0.26634 400 401 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 402 403 1 Cr 0 s -0.00439 0.00000 -0.00034 0.00165 0.06862 0.00000 0.00503 -0.02586 404 1 s -0.13663 -0.00020 -0.01008 0.05147 -0.88103 -0.00000 -0.06454 0.33198 405 0 px -0.00210 0.00000 -0.00018 0.00079 0.04371 -0.00000 0.00320 -0.01647 406 0 py -0.00014 -0.00560 -0.00221 -0.00037 0.00000 -0.00079 0.00033 0.00006 407 0 pz -0.00017 0.00501 0.00177 0.00043 -0.00006 0.00028 0.00082 -0.00000 408 0 d3z^2-r^2 0.19444 0.00008 0.01442 -0.06862 -0.14892 0.00000 -0.01091 0.05608 409 0 dx^2-y^2 -0.33467 -0.00027 -0.02560 0.12872 0.25792 -0.00000 0.01891 -0.09721 410 0 dxy -0.01436 -0.62641 -0.24168 -0.04116 0.00000 0.00372 0.00280 0.00054 411 0 dxz -0.01783 0.55669 0.20323 0.04764 -0.00013 -0.00423 0.00000 -0.00036 412 0 dyz -0.00600 0.00027 -0.00110 0.00158 0.00005 -0.00000 0.00001 -0.00001 413 414 7 8 415 0.72151 0.88887 416 417 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 418 419 1 Cr 0 s 0.04457 0.00000 -0.02216 0.11397 0.02150 0.00000 -0.01104 0.05487 420 1 s -0.33877 -0.00001 0.16843 -0.86631 0.06783 0.00031 -0.03472 0.17324 421 0 px 0.02717 0.00000 -0.01351 0.06948 0.02037 0.00011 -0.01042 0.05204 422 0 py -0.00000 -0.00065 -0.00196 -0.00038 -0.00049 0.01746 -0.04242 -0.00926 423 0 pz 0.00035 -0.00187 0.00084 0.00003 -0.00038 -0.01403 0.03831 0.00681 424 0 d3z^2-r^2 -0.05224 0.00001 0.02600 -0.13368 -0.09692 0.00018 0.05128 -0.25527 425 0 dx^2-y^2 0.09056 -0.00001 -0.04502 0.23152 0.17465 0.00060 -0.08859 0.44127 426 0 dxy 0.00000 0.00326 -0.00320 -0.00063 -0.00455 0.21708 -0.54747 -0.11908 427 0 dxz -0.00050 0.00058 0.00409 0.00099 -0.00361 -0.18843 0.48880 0.08755 428 0 dyz 0.00002 -0.00001 -0.00001 0.00006 0.00198 -0.00052 -0.00138 0.00595 429 430 9 10 431 0.89059 0.89360 432 433 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 434 435 1 Cr 0 s -0.00153 0.00000 0.00134 0.00015 0.03034 0.00000 -0.01477 0.07771 436 1 s -0.00146 -0.00112 0.00393 -0.00084 0.08861 -0.00026 -0.04321 0.22680 437 0 px -0.00025 -0.00041 0.00119 -0.00034 0.02796 -0.00010 -0.01364 0.07156 438 0 py -0.00797 -0.01536 0.04648 -0.01322 -0.00005 -0.01302 0.03131 0.00569 439 0 pz -0.00999 -0.01934 0.05155 -0.01553 0.00006 0.01010 -0.02810 -0.00568 440 0 d3z^2-r^2 0.00316 0.00214 -0.00769 -0.00616 -0.13761 -0.00004 0.06584 -0.34674 441 0 dx^2-y^2 -0.00933 -0.00051 0.00946 -0.00400 0.23354 -0.00044 -0.11444 0.60110 442 0 dxy -0.10748 -0.21328 0.59206 -0.16803 -0.00220 -0.15347 0.40982 0.07433 443 0 dxz -0.12410 -0.23489 0.66829 -0.20161 -0.00255 0.14672 -0.35674 -0.07181 444 0 dyz 0.00390 -0.00149 0.00007 -0.00059 -0.00145 0.00031 0.00096 -0.00437 445 446 11 12 447 0.98691 0.98694 448 449 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 450 451 1 Cr 0 s -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 452 1 s -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 453 0 px -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 454 0 py 0.00045 -0.00023 -0.00074 0.00012 0.00078 0.00018 0.00054 0.00030 455 0 pz 0.00010 0.00072 -0.00025 -0.00046 0.00028 -0.00053 0.00019 -0.00079 456 0 d3z^2-r^2 -0.25940 0.01922 0.06834 -0.67581 0.16528 -0.03704 -0.00540 0.43836 457 0 dx^2-y^2 -0.14979 0.01110 0.03944 -0.39017 0.09545 -0.02138 -0.00313 0.25308 458 0 dxy 0.00298 -0.00081 -0.00573 0.00131 0.00487 0.00061 0.00401 0.00296 459 0 dxz 0.00029 0.00469 -0.00256 -0.00370 0.00100 -0.00326 0.00193 -0.00594 460 0 dyz 0.01022 0.19331 -0.50458 -0.04944 0.05988 0.29566 -0.78380 -0.00726 461 462 13 14 463 1.00002 1.00003 464 465 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 466 467 1 Cr 0 s 0.45707 0.00000 0.03349 -0.17223 -0.18565 0.00000 0.09231 -0.47475 468 1 s -0.00449 -0.00000 -0.00033 0.00169 -0.00295 0.00000 0.00147 -0.00754 469 0 px -0.81401 -0.00000 -0.05963 0.30673 0.30633 0.00001 -0.15232 0.78335 470 0 py -0.00000 0.00297 -0.00117 -0.00023 0.00000 0.00586 0.00333 0.00065 471 0 pz 0.00022 -0.00108 -0.00302 0.00001 -0.00179 0.00715 0.00157 0.00100 472 0 d3z^2-r^2 -0.00044 -0.00000 -0.00003 0.00017 0.00499 -0.00000 -0.00249 0.01278 473 0 dx^2-y^2 0.00077 0.00000 0.00006 -0.00029 -0.00866 -0.00000 0.00430 -0.02213 474 0 dxy 0.00000 -0.00027 0.00056 0.00011 -0.00000 -0.00028 0.00026 0.00005 475 0 dxz -0.00006 -0.00020 0.00068 -0.00004 0.00004 -0.00006 -0.00034 -0.00008 476 0 dyz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 477 478 15 16 479 1.00016 1.00016 480 481 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 482 483 1 Cr 0 s 0.00426 0.00000 0.00003 -0.00161 0.00201 0.00000 0.00060 -0.00070 484 1 s 0.00106 0.00044 -0.00116 -0.00040 0.00041 -0.00069 0.00194 0.00006 485 0 px -0.00025 0.00232 -0.00612 0.00008 -0.00055 -0.00364 0.00935 0.00128 486 0 py 0.25191 -0.63690 -0.22228 -0.14117 -0.53432 -0.34184 -0.16819 0.17538 487 0 pz 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Im(D) Re(U) Im(U) Re(D) Im(D) 581 582 2 Cr 0 s 0.11611 0.00000 0.00851 -0.04375 0.05597 0.00000 0.00424 -0.02108 583 1 s -0.88253 -0.00000 -0.06465 0.33255 0.17668 0.00012 0.01307 -0.06656 584 0 px -0.07078 -0.00000 -0.00519 0.02667 -0.05308 -0.00004 -0.00391 0.02000 585 0 py 0.00000 0.00200 -0.00064 -0.00012 0.00071 0.04341 0.01721 0.00296 586 0 pz 0.00014 -0.00083 -0.00190 -0.00001 0.00087 -0.03890 -0.01368 -0.00314 587 0 d3z^2-r^2 -0.13618 0.00000 -0.00998 0.05128 -0.26037 -0.00006 -0.01929 0.09498 588 0 dx^2-y^2 0.23586 -0.00000 0.01729 -0.08890 0.45007 0.00016 0.03385 -0.17134 589 0 dxy -0.00000 -0.00326 -0.00320 -0.00062 -0.00879 -0.56021 -0.21371 -0.03834 590 0 dxz 0.00019 0.00421 -0.00066 0.00038 -0.01054 0.49646 0.18401 0.04069 591 0 dyz 0.00006 -0.00000 0.00001 -0.00002 0.00611 -0.00018 0.00090 -0.00184 592 593 9 10 594 0.89059 0.89360 595 596 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 597 598 2 Cr 0 s -0.00135 0.00000 -0.00152 -0.00017 0.07910 0.00000 0.00567 -0.02981 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0.00018 -0.00091 -0.00043 -0.00010 652 0 dx^2-y^2 0.00046 0.00107 0.00041 0.00022 -0.00118 0.00129 0.00046 0.00040 653 0 dxy 0.00072 0.00296 -0.00540 0.00239 0.00151 -0.00110 -0.00120 0.00578 654 0 dxz 0.00118 -0.00097 0.00530 0.00275 0.00265 0.00186 -0.00515 0.00273 655 0 dyz -0.00011 0.00026 0.00009 -0.00001 -0.00038 0.00069 0.00022 0.00022 656 657 17 18 658 1.00064 1.00064 659 660 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 661 662 2 Cr 0 s 0.00228 0.00000 0.00338 0.00195 -0.00305 0.00000 0.00379 -0.00083 663 1 s 0.00111 0.00049 0.00095 0.00022 -0.00151 0.00047 0.00093 0.00018 664 0 px -0.00161 -0.00147 -0.00033 0.00080 0.00222 -0.00141 0.00006 -0.00115 665 0 py 0.10242 0.64166 0.24936 0.00744 0.07647 -0.66201 -0.24349 -0.07819 666 0 pz 0.66572 0.03186 0.05982 -0.24843 0.61647 0.20508 0.12341 -0.21713 667 0 d3z^2-r^2 0.00058 0.00020 -0.00007 -0.00008 -0.00068 0.00021 -0.00010 0.00011 668 0 dx^2-y^2 -0.00053 -0.00060 -0.00032 0.00027 0.00081 -0.00057 -0.00017 -0.00047 669 0 dxy 0.00794 0.04996 0.01943 0.00054 0.00590 -0.05136 -0.01889 -0.00610 670 0 dxz 0.05184 0.00248 0.00461 -0.01933 0.04782 0.01591 0.00962 -0.01683 671 0 dyz 0.00008 0.00023 -0.00011 -0.00023 -0.00016 0.00018 -0.00009 0.00018 672 673 19 20 674 1.00698 1.00803 675 676 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 677 678 2 Cr 0 s 0.31134 0.00000 -0.15490 0.79611 0.78408 0.00000 0.05749 -0.29545 679 1 s 0.02814 -0.00000 -0.01400 0.07195 0.09003 0.00000 0.00660 -0.03392 680 0 px -0.17466 0.00000 0.08690 -0.44661 -0.47060 -0.00000 -0.03450 0.17732 681 0 py -0.00000 -0.00181 -0.00393 -0.00076 0.00000 -0.00523 0.00302 0.00059 682 0 pz 0.00083 -0.00416 0.00136 -0.00006 -0.00048 0.00127 0.00616 -0.00009 683 0 d3z^2-r^2 0.00709 0.00000 -0.00351 0.01805 0.08239 0.00000 0.00604 -0.03104 684 0 dx^2-y^2 -0.01222 0.00001 0.00609 -0.03129 -0.14270 -0.00000 -0.01046 0.05377 685 0 dxy -0.00000 -0.00075 -0.00061 -0.00012 0.00000 -0.00153 0.00044 0.00009 686 0 dxz 0.00025 -0.00104 -0.00008 -0.00011 -0.00010 0.00067 0.00141 0.00001 687 0 dyz -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 688 689*********************************************************** 690*********************************************************** 691 Dipole moment (Debye) 692*********************************************************** 693*********************************************************** 694 695 Absolute D 0.00005218 696 697 Dx Dy Dz 698 Total -0.00005218 0.00000000 0.00000000 699 Core 134.48979036 0.00000000 0.00000000 700 Electron -134.48984254 0.00000000 0.00000000 701 Back ground -0.00000000 -0.00000000 0.00000000 702 703*********************************************************** 704*********************************************************** 705 xyz-coordinates (Ang) and forces (Hartree/Bohr) 706*********************************************************** 707*********************************************************** 708 709<coordinates.forces 710 2 711 1 Cr 0.00000 0.00000 0.00000 -0.041897835782 0.000000827727 -0.000028519357 712 2 Cr 2.00000 0.00000 0.00000 0.041897256979 -0.000000336385 -0.000029835265 713coordinates.forces> 714 715*********************************************************** 716*********************************************************** 717 Fractional coordinates of the final structure 718*********************************************************** 719*********************************************************** 720 721 1 Cr 0.00000000000000 0.00000000000000 0.00000000000000 722 2 Cr 0.16812998902486 0.00000000000000 0.00000000000000 723 724*********************************************************** 725*********************************************************** 726 Computational Time (second) 727*********************************************************** 728*********************************************************** 729 730 Elapsed.Time. 22.090 731 732 Min_ID Min_Time Max_ID Max_Time 733 Total Computational Time = 0 22.090 0 22.090 734 readfile = 0 4.727 0 4.727 735 truncation = 0 0.000 0 0.000 736 MD_pac = 0 0.000 0 0.000 737 OutData = 0 2.418 0 2.418 738 DFT = 0 14.494 0 14.494 739 740*** In DFT *** 741 742 Set_OLP_Kin = 0 0.094 0 0.094 743 Set_Nonlocal = 0 0.186 0 0.186 744 Set_ProExpn_VNA = 0 0.155 0 0.155 745 Set_Hamiltonian = 0 5.964 0 5.964 746 Poisson = 0 1.522 0 1.522 747 Diagonalization = 0 0.053 0 0.053 748 Mixing_DM = 0 0.021 0 0.021 749 Force = 0 1.073 0 1.073 750 Total_Energy = 0 0.159 0 0.159 751 Set_Aden_Grid = 0 0.105 0 0.105 752 Set_Orbitals_Grid = 0 0.101 0 0.101 753 Set_Density_Grid = 0 3.634 0 3.634 754 RestartFileDFT = 0 0.042 0 0.042 755 Mulliken_Charge = 0 0.001 0 0.001 756 FFT(2D)_Density = 0 0.000 0 0.000 757 Others = 0 1.385 0 1.385 758