1SIESTA 1.3 -- [Release] (28 Jul 2003) 2Architecture : lahey-nolibs 3Compiler flags: lf95 -O --warn --quiet --tpp --ntrace 4SERIAL version 5 6* Running in serial mode 7>> Start of run: 29-JUL-2003 17:54:13 8 9 *********************** 10 * WELCOME TO SIESTA * 11 *********************** 12 13reinit: Reading from standard input 14************************** Dump of input data file **************************** 15SystemName Water molecule, using order-N method 16SystemLabel h2o 17NumberOfAtoms 3 18NumberOfSpecies 2 19%block ChemicalSpeciesLabel 20 1 8 O # Species index, atomic number, species label 21 2 1 H 22%endblock ChemicalSpeciesLabel 23AtomicCoordinatesFormat Ang 24%block AtomicCoordinatesAndAtomicSpecies 25 0.000 0.000 0.000 1 26 0.757 0.586 0.000 2 27-0.757 0.586 0.000 2 28%endblock AtomicCoordinatesAndAtomicSpecies 29SolutionMethod ordern 30************************** End of input data file ***************************** 31 32reinit: ----------------------------------------------------------------------- 33reinit: System Name: Water molecule, using order-N method 34reinit: ----------------------------------------------------------------------- 35reinit: System Label: h2o 36reinit: ----------------------------------------------------------------------- 37 38initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 39 Species number: 1 Label: O Atomic number: 8 40 Species number: 2 Label: H Atomic number: 1 41Ground state valence configuration: 2s02 2p04 42Reading pseudopotential information in formatted form from O.psf 43Ground state valence configuration: 1s01 44Reading pseudopotential information in formatted form from H.psf 45For O, standard SIESTA heuristics set lmxkb to 3 46 (one more than the basis l, including polarization orbitals). 47Use PS.lmax or PS.KBprojectors blocks to override. 48For H, standard SIESTA heuristics set lmxkb to 2 49 (one more than the basis l, including polarization orbitals). 50Use PS.lmax or PS.KBprojectors blocks to override. 51 52<basis_specs> 53=============================================================================== 54O Z= 8 Mass= 16.000 Charge= 0.0000 55Lmxo=1 Lmxkb=3 BasisType=split Semic=F 56L=0 Nsemic=0 Cnfigmx=2 57 n=1 nzeta=2 polorb=0 58 vcte: 0.0000 59 rinn: 0.0000 60 rcs: 0.0000 0.0000 61 lambdas: 1.0000 1.0000 62L=1 Nsemic=0 Cnfigmx=2 63 n=1 nzeta=2 polorb=1 64 vcte: 0.0000 65 rinn: 0.0000 66 rcs: 0.0000 0.0000 67 lambdas: 1.0000 1.0000 68------------------------------------------------------------------------------- 69L=0 Nkbl=1 erefs: 0.17977+309 70L=1 Nkbl=1 erefs: 0.17977+309 71L=2 Nkbl=1 erefs: 0.17977+309 72L=3 Nkbl=1 erefs: 0.17977+309 73=============================================================================== 74</basis_specs> 75 76atom: Called for O (Z = 8) 77 78read_vps: Pseudopotential generation method: 79read_vps: ATM3 Troullier-Martins 80 81read_vps: Valence configuration (pseudopotential and basis set generation): 822s( 2.00) rc: 1.14 832p( 4.00) rc: 1.14 843d( 0.00) rc: 1.14 854f( 0.00) rc: 1.14 86Total valence charge: 6.00000 87 88xc_check: Exchange-correlation functional: 89xc_check: Ceperley-Alder 90V l=0 = -2*Zval/r beyond r= 1.1278 91V l=1 = -2*Zval/r beyond r= 1.1278 92V l=2 = -2*Zval/r beyond r= 1.1278 93V l=3 = -2*Zval/r beyond r= 1.1138 94All V_l potentials equal beyond r= 1.1278 95This should be close to max(r_c) in ps generation 96All pots = -2*Zval/r beyond r= 1.1278 97 98VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 99VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 100atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 101atom: Maximum radius for r*vlocal+2*Zval: 1.18566 102GHOST: No ghost state for L = 0 103GHOST: No ghost state for L = 1 104GHOST: No ghost state for L = 2 105GHOST: No ghost state for L = 3 106 107KBgen: Kleinman-Bylander projectors: 108 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 109 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 110 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 111 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 112 113KBgen: Total number of Kleinman-Bylander projectors: 16 114atom: ------------------------------------------------------------------------- 115 116atom: SANKEY-TYPE ORBITALS: 117atom: Selected multiple-zeta basis: split 118 119SPLIT: Orbitals with angular momentum L= 0 120 121SPLIT: Basis orbitals for state 2s 122 123SPLIT: PAO cut-off radius determinated from an 124SPLIT: energy shift= 0.020000 Ry 125 126 izeta = 1 127 lambda = 1.000000 128 rc = 3.305093 129 energy = -1.723766 130 kinetic = 1.614911 131 potential(screened) = -3.338677 132 potential(ionic) = -11.304675 133 134 izeta = 2 135 rmatch = 2.510382 136 splitnorm = 0.150000 137 energy = -1.471081 138 kinetic = 2.446738 139 potential(screened) = -3.917818 140 potential(ionic) = -12.476310 141 142SPLIT: Orbitals with angular momentum L= 1 143 144SPLIT: Basis orbitals for state 2p 145 146SPLIT: PAO cut-off radius determinated from an 147SPLIT: energy shift= 0.020000 Ry 148 149 izeta = 1 150 lambda = 1.000000 151 rc = 3.937239 152 energy = -0.658841 153 kinetic = 5.005986 154 potential(screened) = -5.664827 155 potential(ionic) = -13.452360 156 157 izeta = 2 158 rmatch = 2.541963 159 splitnorm = 0.150000 160 energy = -0.367387 161 kinetic = 7.530138 162 potential(screened) = -7.897525 163 potential(ionic) = -16.611418 164 165POLgen: Perturbative polarization orbital with L= 2 166 167POLgen: Polarization orbital for state 2p 168 169 izeta = 1 170 rc = 3.937239 171 energy = 2.398520 172 kinetic = 4.716729 173 potential(screened) = -2.318209 174 potential(ionic) = -8.603170 175atom: Total number of Sankey-type orbitals: 13 176 177atm_pop: Valence configuration(local Pseudopot. screening): 178 2s( 2.00) 179 2p( 4.00) 180Vna: chval, zval: 6.00000 6.00000 181 182Vna: Cut-off radius for the neutral-atom potential: 3.937239 183 184atom: _________________________________________________________________________ 185 186<basis_specs> 187=============================================================================== 188H Z= 1 Mass= 1.0100 Charge= 0.0000 189Lmxo=0 Lmxkb=2 BasisType=split Semic=F 190L=0 Nsemic=0 Cnfigmx=1 191 n=1 nzeta=2 polorb=1 192 vcte: 0.0000 193 rinn: 0.0000 194 rcs: 0.0000 0.0000 195 lambdas: 1.0000 1.0000 196------------------------------------------------------------------------------- 197L=0 Nkbl=1 erefs: 0.17977+309 198L=1 Nkbl=1 erefs: 0.17977+309 199L=2 Nkbl=1 erefs: 0.17977+309 200=============================================================================== 201</basis_specs> 202 203atom: Called for H (Z = 1) 204 205read_vps: Pseudopotential generation method: 206read_vps: ATM3 Troullier-Martins 207 208read_vps: Valence configuration (pseudopotential and basis set generation): 2091s( 1.00) rc: 1.25 2102p( 0.00) rc: 1.25 2113d( 0.00) rc: 1.25 212Total valence charge: 1.00000 213 214xc_check: Exchange-correlation functional: 215xc_check: Ceperley-Alder 216V l=0 = -2*Zval/r beyond r= 1.2343 217V l=1 = -2*Zval/r beyond r= 1.2189 218V l=2 = -2*Zval/r beyond r= 1.2189 219All V_l potentials equal beyond r= 1.2343 220This should be close to max(r_c) in ps generation 221All pots = -2*Zval/r beyond r= 1.2343 222 223VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 224VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 225atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 226atom: Maximum radius for r*vlocal+2*Zval: 1.21892 227GHOST: No ghost state for L = 0 228GHOST: No ghost state for L = 1 229GHOST: No ghost state for L = 2 230 231KBgen: Kleinman-Bylander projectors: 232 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 233 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 234 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 235 236KBgen: Total number of Kleinman-Bylander projectors: 9 237atom: ------------------------------------------------------------------------- 238 239atom: SANKEY-TYPE ORBITALS: 240atom: Selected multiple-zeta basis: split 241 242SPLIT: Orbitals with angular momentum L= 0 243 244SPLIT: Basis orbitals for state 1s 245 246SPLIT: PAO cut-off radius determinated from an 247SPLIT: energy shift= 0.020000 Ry 248 249 izeta = 1 250 lambda = 1.000000 251 rc = 4.828263 252 energy = -0.449375 253 kinetic = 0.929372 254 potential(screened) = -1.378747 255 potential(ionic) = -1.915047 256 257 izeta = 2 258 rmatch = 3.854947 259 splitnorm = 0.150000 260 energy = -0.335649 261 kinetic = 1.505971 262 potential(screened) = -1.841620 263 potential(ionic) = -2.413776 264 265POLgen: Perturbative polarization orbital with L= 1 266 267POLgen: Polarization orbital for state 1s 268 269 izeta = 1 270 rc = 4.828263 271 energy = 0.706972 272 kinetic = 1.396397 273 potential(screened) = -0.689424 274 potential(ionic) = -1.169792 275atom: Total number of Sankey-type orbitals: 5 276 277atm_pop: Valence configuration(local Pseudopot. screening): 278 1s( 1.00) 279Vna: chval, zval: 1.00000 1.00000 280 281Vna: Cut-off radius for the neutral-atom potential: 4.828263 282 283atom: _________________________________________________________________________ 284 285prinput: Basis input ---------------------------------------------------------- 286 287PAO.BasisType split 288 289%block ChemicalSpeciesLabel 290 1 8 O # Species index, atomic number, species label 291 2 1 H # Species index, atomic number, species label 292%endblock ChemicalSpeciesLabel 293 294%block PAO.Basis # Define Basis set 295O 2 # Species label, number of l-shells 296 n=2 0 2 # n, l, Nzeta 297 3.305 2.510 298 1.000 1.000 299 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 300 3.937 2.542 301 1.000 1.000 302H 1 # Species label, number of l-shells 303 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 304 4.828 3.855 305 1.000 1.000 306%endblock PAO.Basis 307 308prinput: ---------------------------------------------------------------------- 309 310 311siesta: ******************** Simulation parameters **************************** 312siesta: 313siesta: The following are some of the parameters of the simulation. 314siesta: A complete list of the parameters used, including defect values, 315siesta: can be found in file out.fdf 316siesta: 317coor: Atomic-coordinates input format = Cartesian coordinates 318coor: (in Angstroms) 319redata: Number of spin components = 1 320redata: Long output = F 321redata: Number of Atomic Species = 2 322redata: Charge density info will appear in .RHO file 323redata: Write Mulliken Pop. = NO 324redata: Mesh Cutoff = 100.0000 Ry 325redata: Net charge of the system = 0.0000 |e| 326redata: Max. number of SCF Iter = 50 327redata: Mixing is linear 328redata: Mix DM in first SCF step ? = F 329redata: Write Pulay info on disk? = F 330redata: New DM Mixing Weight = 0.2500 331redata: No kicks to SCF 332redata: DM Mixing Weight for Kicks = 0.5000 333redata: DM Tolerance for SCF = 0.000100 334redata: Use continuation files for DM = F 335redata: Neglect nonoverlap interactions = F 336redata: Method of Calculation = Order-N 337redata: Fix the spin of the system = F 338redata: Maximum number of iterations = 1000 339redata: Relative tolerance = 0.10D-07 340redata: Eta (Fermi level parameter) = 0.0000 Ry 341redata: Radius of LWFs = 9.5000 Bohr 342redata: Use continuation files for LWF = F 343redata: Method to build LWFs = kim 344redata: Dynamics option = Verlet MD run 345redata: Initial MD time step = 1 346redata: Final MD time step = 1 347redata: Length of MD time step = 1.0000 fs 348redata: Length of MD time step = 1.0000 fs 349redata: Initial Temperature of MD run = 0.0000 K 350redata: Perform a MD quench = F 351redata: *********************************************************************** 352 353siesta: Atomic coordinates (Bohr) and species 354siesta: 0.00000 0.00000 0.00000 1 1 355siesta: 1.43052 1.10738 0.00000 2 2 356siesta: -1.43052 1.10738 0.00000 2 3 357 358initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 359 360siesta: Automatic unit cell vectors (Ang): 361siesta: 7.286412 0.000000 0.000000 362siesta: 0.000000 5.746952 0.000000 363siesta: 0.000000 0.000000 5.621012 364 365siesta: System type = molecule 366 367* Maximum dynamic memory allocated = 2 MB 368 369siesta: ============================== 370 Begin MD step = 1 371 ============================== 372 373InitMesh: MESH = 48 x 36 x 36 = 62208 374InitMesh: Mesh cutoff (required, used) = 100.000 108.450 Ry 375 376* Maximum dynamic memory allocated = 5 MB 377 378ordern: enum = 8.0000 379 380ordern: ioptlwf = 1 381cgwf: iter = 1 grad = -402.739222 Eb(Ry) = -0.797652 382cgwf: iter = 2 grad = -21.987644 Eb(Ry) = -2.944910 383cgwf: iter = 3 grad = -12.469712 Eb(Ry) = -3.412568 384cgwf: iter = 4 grad = -8.386744 Eb(Ry) = -3.692339 385cgwf: iter = 5 grad = -13.064249 Eb(Ry) = -3.934361 386cgwf: iter = 6 grad = -10.349900 Eb(Ry) = -4.212745 387cgwf: iter = 7 grad = -1.495082 Eb(Ry) = -4.373637 388cgwf: iter = 8 grad = -0.845658 Eb(Ry) = -4.405051 389cgwf: iter = 9 grad = -0.587472 Eb(Ry) = -4.423168 390cgwf: iter = 10 grad = -0.290114 Eb(Ry) = -4.436225 391cgwf: iter = 11 grad = -0.236855 Eb(Ry) = -4.453739 392cgwf: iter = 12 grad = -0.263691 Eb(Ry) = -4.462420 393cgwf: iter = 13 grad = -0.150298 Eb(Ry) = -4.475412 394cgwf: iter = 14 grad = -0.106582 Eb(Ry) = -4.483347 395cgwf: iter = 15 grad = -0.157874 Eb(Ry) = -4.485875 396cgwf: iter = 16 grad = -0.221822 Eb(Ry) = -4.493861 397cgwf: iter = 17 grad = -0.158391 Eb(Ry) = -4.500722 398cgwf: iter = 18 grad = -0.209013 Eb(Ry) = -4.509865 399cgwf: iter = 19 grad = -0.158427 Eb(Ry) = -4.514394 400cgwf: iter = 20 grad = -0.135681 Eb(Ry) = -4.518108 401cgwf: iter = 21 grad = -0.140617 Eb(Ry) = -4.524082 402cgwf: iter = 22 grad = -0.158963 Eb(Ry) = -4.530603 403cgwf: iter = 23 grad = -0.102135 Eb(Ry) = -4.533171 404cgwf: iter = 24 grad = -0.030536 Eb(Ry) = -4.536586 405cgwf: iter = 25 grad = -0.041953 Eb(Ry) = -4.537596 406cgwf: iter = 26 grad = -0.064552 Eb(Ry) = -4.538996 407cgwf: iter = 27 grad = -0.037747 Eb(Ry) = -4.540422 408cgwf: iter = 28 grad = -0.064161 Eb(Ry) = -4.542991 409cgwf: iter = 29 grad = -0.060090 Eb(Ry) = -4.544713 410cgwf: iter = 30 grad = -0.048966 Eb(Ry) = -4.546008 411cgwf: iter = 31 grad = -0.024818 Eb(Ry) = -4.547466 412cgwf: iter = 32 grad = -0.052069 Eb(Ry) = -4.549358 413cgwf: iter = 33 grad = -0.032529 Eb(Ry) = -4.550160 414cgwf: iter = 34 grad = -0.038521 Eb(Ry) = -4.552153 415cgwf: iter = 35 grad = -0.026514 Eb(Ry) = -4.553345 416cgwf: iter = 36 grad = -0.026300 Eb(Ry) = -4.554056 417cgwf: iter = 37 grad = -0.014617 Eb(Ry) = -4.554563 418cgwf: iter = 38 grad = -0.012890 Eb(Ry) = -4.555143 419cgwf: iter = 39 grad = -0.012553 Eb(Ry) = -4.555605 420cgwf: iter = 40 grad = -0.016276 Eb(Ry) = -4.555946 421cgwf: iter = 41 grad = -0.007123 Eb(Ry) = -4.556299 422cgwf: iter = 42 grad = -0.013172 Eb(Ry) = -4.556909 423cgwf: iter = 43 grad = -0.027487 Eb(Ry) = -4.557334 424cgwf: iter = 44 grad = -0.014748 Eb(Ry) = -4.558130 425cgwf: iter = 45 grad = -0.024768 Eb(Ry) = -4.558798 426cgwf: iter = 46 grad = -0.013100 Eb(Ry) = -4.559619 427cgwf: iter = 47 grad = -0.007724 Eb(Ry) = -4.559808 428cgwf: iter = 48 grad = -0.008268 Eb(Ry) = -4.560285 429cgwf: iter = 49 grad = -0.004969 Eb(Ry) = -4.560521 430cgwf: iter = 50 grad = -0.006268 Eb(Ry) = -4.560648 431cgwf: iter = 51 grad = -0.002338 Eb(Ry) = -4.560791 432cgwf: iter = 52 grad = -0.001669 Eb(Ry) = -4.560900 433cgwf: iter = 53 grad = -0.002106 Eb(Ry) = -4.560945 434cgwf: iter = 54 grad = -0.001306 Eb(Ry) = -4.560993 435cgwf: iter = 55 grad = -0.001823 Eb(Ry) = -4.561043 436cgwf: iter = 56 grad = -0.001794 Eb(Ry) = -4.561146 437cgwf: iter = 57 grad = -0.001505 Eb(Ry) = -4.561180 438cgwf: iter = 58 grad = -0.001549 Eb(Ry) = -4.561228 439cgwf: iter = 59 grad = -0.002088 Eb(Ry) = -4.561303 440cgwf: iter = 60 grad = -0.002569 Eb(Ry) = -4.561400 441cgwf: iter = 61 grad = -0.001486 Eb(Ry) = -4.561439 442cgwf: iter = 62 grad = -0.000756 Eb(Ry) = -4.561527 443cgwf: iter = 63 grad = -0.001080 Eb(Ry) = -4.561553 444cgwf: iter = 64 grad = -0.000862 Eb(Ry) = -4.561578 445cgwf: iter = 65 grad = -0.000602 Eb(Ry) = -4.561599 446cgwf: iter = 66 grad = -0.000893 Eb(Ry) = -4.561639 447cgwf: iter = 67 grad = -0.000851 Eb(Ry) = -4.561663 448cgwf: iter = 68 grad = -0.000702 Eb(Ry) = -4.561681 449cgwf: iter = 69 grad = -0.000408 Eb(Ry) = -4.561705 450cgwf: iter = 70 grad = -0.000476 Eb(Ry) = -4.561726 451cgwf: iter = 71 grad = -0.000532 Eb(Ry) = -4.561736 452cgwf: iter = 72 grad = -0.000345 Eb(Ry) = -4.561758 453cgwf: iter = 73 grad = -0.000464 Eb(Ry) = -4.561774 454cgwf: iter = 74 grad = -0.000287 Eb(Ry) = -4.561784 455cgwf: iter = 75 grad = -0.000240 Eb(Ry) = -4.561790 456cgwf: iter = 76 grad = -0.000116 Eb(Ry) = -4.561800 457cgwf: iter = 77 grad = -0.000190 Eb(Ry) = -4.561805 458cgwf: iter = 78 grad = -0.000128 Eb(Ry) = -4.561809 459cgwf: iter = 79 grad = -0.000085 Eb(Ry) = -4.561812 460cgwf: iter = 80 grad = -0.000044 Eb(Ry) = -4.561816 461cgwf: iter = 81 grad = -0.000085 Eb(Ry) = -4.561817 462cgwf: iter = 82 grad = -0.000064 Eb(Ry) = -4.561820 463cgwf: iter = 83 grad = -0.000069 Eb(Ry) = -4.561822 464cgwf: iter = 84 grad = -0.000094 Eb(Ry) = -4.561825 465cgwf: iter = 85 grad = -0.000121 Eb(Ry) = -4.561827 466cgwf: iter = 86 grad = -0.000081 Eb(Ry) = -4.561832 467cgwf: iter = 87 grad = -0.000064 Eb(Ry) = -4.561834 468cgwf: iter = 88 grad = -0.000085 Eb(Ry) = -4.561837 469cgwf: iter = 89 grad = -0.000043 Eb(Ry) = -4.561838 470cgwf: iter = 90 grad = -0.000023 Eb(Ry) = -4.561840 471cgwf: iter = 91 grad = -0.000033 Eb(Ry) = -4.561841 472cgwf: iter = 92 grad = -0.000013 Eb(Ry) = -4.561842 473cgwf: iter = 93 grad = -0.000017 Eb(Ry) = -4.561842 474cgwf: iter = 94 grad = -0.000012 Eb(Ry) = -4.561843 475cgwf: iter = 95 grad = -0.000041 Eb(Ry) = -4.561843 476cgwf: iter = 96 grad = -0.000016 Eb(Ry) = -4.561844 477cgwf: iter = 97 grad = -0.000014 Eb(Ry) = -4.561845 478cgwf: iter = 98 grad = -0.000030 Eb(Ry) = -4.561846 479cgwf: iter = 99 grad = -0.000020 Eb(Ry) = -4.561846 480cgwf: iter = 100 grad = -0.000015 Eb(Ry) = -4.561847 481cgwf: iter = 101 grad = -0.000022 Eb(Ry) = -4.561848 482cgwf: iter = 102 grad = -0.000012 Eb(Ry) = -4.561848 483cgwf: iter = 103 grad = -0.000009 Eb(Ry) = -4.561849 484cgwf: iter = 104 grad = -0.000004 Eb(Ry) = -4.561849 485cgwf: iter = 105 grad = -0.000007 Eb(Ry) = -4.561849 486cgwf: iter = 106 grad = -0.000005 Eb(Ry) = -4.561849 487cgwf: iter = 107 grad = -0.000004 Eb(Ry) = -4.561850 488cgwf: iter = 108 grad = -0.000003 Eb(Ry) = -4.561850 489cgwf: iter = 109 grad = -0.000007 Eb(Ry) = -4.561850 490cgwf: iter = 110 grad = -0.000003 Eb(Ry) = -4.561850 491cgwf: iter = 111 grad = -0.000009 Eb(Ry) = -4.561850 492cgwf: iter = 112 grad = -0.000006 Eb(Ry) = -4.561850 493cgwf: iter = 113 grad = -0.000004 Eb(Ry) = -4.561851 494cgwf: iter = 114 grad = -0.000003 Eb(Ry) = -4.561851 495cgwf: iter = 115 grad = -0.000003 Eb(Ry) = -4.561851 496cgwf: iter = 116 grad = -0.000003 Eb(Ry) = -4.561851 497cgwf: iter = 117 grad = -0.000001 Eb(Ry) = -4.561851 498cgwf: iter = 118 grad = -0.000001 Eb(Ry) = -4.561851 499 500cgwf: CG tolerance reached 501 502denmat: qtot (before DM normalization) = 8.0000 503ordern: qtot (after DM normalization) = 8.0000 504 505siesta: Program's energy decomposition (eV): 506siesta: Eions = 815.854478 507siesta: Ena = 175.154399 508siesta: Ekin = 341.667405 509siesta: Enl = -52.736793 510siesta: DEna = -0.000002 511siesta: DUscf = 0.000000 512siesta: DUext = 0.000000 513siesta: Exc = -109.897180 514siesta: eta*DQ = 0.000000 515siesta: Emadel = 0.000000 516siesta: Eharris = -466.542645 517siesta: Etot = -461.666650 518siesta: FreeEng = -461.666650 519 520siesta: iscf = 1 521Eharris(eV) = -466.5426 E_KS(eV) = -461.6666 dDmax = 1.4357 522 523timer: Routine,Calls,Time,% = IterSCF 1 6.970 73.52 524 525ordern: enum = 8.0000 526cgwf: iter = 1 grad = -0.541887 Eb(Ry) = -3.033387 527cgwf: iter = 2 grad = -0.976543 Eb(Ry) = -3.089822 528cgwf: iter = 3 grad = -0.156830 Eb(Ry) = -3.102087 529cgwf: iter = 4 grad = -0.061808 Eb(Ry) = -3.106557 530cgwf: iter = 5 grad = -0.052253 Eb(Ry) = -3.107970 531cgwf: iter = 6 grad = -0.079803 Eb(Ry) = -3.112157 532cgwf: iter = 7 grad = -905.977995 Eb(Ry) = -3.287475 533cgwf: iter = 8 grad = -858.834761 Eb(Ry) = -3.288553 534cgwf: iter = 9 grad = -5.621567 Eb(Ry) = -1.267311 535cgwf: iter = 10 grad = -18.042998 Eb(Ry) = -1.797258 536cgwf: iter = 11 grad = -17.510310 Eb(Ry) = -2.322847 537cgwf: iter = 12 grad = -23.022260 Eb(Ry) = -2.358005 538cgwf: iter = 13 grad = -88726.840149 Eb(Ry) = -20.799935 539cgwf: iter = 14 grad = -70692.552234 Eb(Ry) = -21.044382 540cgwf: iter = 15 grad = -19.737864 Eb(Ry) = -1.893028 541cgwf: iter = 16 grad = -26.524719 Eb(Ry) = -1.967444 542cgwf: iter = 17 grad = -13.453328 Eb(Ry) = -2.470377 543cgwf: iter = 18 grad = -7.016886 Eb(Ry) = -2.839366 544cgwf: iter = 19 grad = -272512604.315275 Eb(Ry) = -1391.736695 545cgwf: iter = 20 grad = -273954556.394548 Eb(Ry) = -1391.750739 546cgwf: iter = 21 grad = -13.726263 Eb(Ry) = -2.586648 547cgwf: iter = 22 grad = -854443.644823 Eb(Ry) = -67.529403 548cgwf: iter = 23 grad = -883165.380140 Eb(Ry) = -67.543156 549cgwf: iter = 24 grad = -26.492385 Eb(Ry) = -1.928738 550cgwf: iter = 25 grad = -31.544669 Eb(Ry) = -1.956839 551cgwf: iter = 26 grad = -4.999757 Eb(Ry) = -2.922031 552cgwf: iter = 27 grad = -3.354791 Eb(Ry) = -3.033579 553cgwf: iter = 28 grad = -0.649551 Eb(Ry) = -3.080605 554cgwf: iter = 29 grad = -0.207830 Eb(Ry) = -3.104821 555cgwf: iter = 30 grad = -0.126097 Eb(Ry) = -3.109068 556cgwf: iter = 31 grad = -0.017852 Eb(Ry) = -3.111604 557cgwf: iter = 32 grad = -0.026716 Eb(Ry) = -3.111316 558cgwf: iter = 33 grad = -0.020656 Eb(Ry) = -3.112171 559cgwf: iter = 34 grad = -0.034691 Eb(Ry) = -3.112963 560cgwf: iter = 35 grad = -0.006615 Eb(Ry) = -3.113920 561cgwf: iter = 36 grad = -0.006351 Eb(Ry) = -3.114316 562cgwf: iter = 37 grad = -0.012478 Eb(Ry) = -3.114241 563cgwf: iter = 38 grad = -0.003499 Eb(Ry) = -3.114395 564cgwf: iter = 39 grad = -0.003756 Eb(Ry) = -3.114519 565cgwf: iter = 40 grad = -0.006042 Eb(Ry) = -3.114634 566cgwf: iter = 41 grad = -0.004847 Eb(Ry) = -3.114830 567cgwf: iter = 42 grad = -0.005642 Eb(Ry) = -3.115070 568cgwf: iter = 43 grad = -0.004366 Eb(Ry) = -3.115180 569cgwf: iter = 44 grad = -0.003065 Eb(Ry) = -3.115390 570cgwf: iter = 45 grad = -0.006480 Eb(Ry) = -3.115499 571cgwf: iter = 46 grad = -0.007985 Eb(Ry) = -3.115467 572cgwf: iter = 47 grad = -0.001243 Eb(Ry) = -3.115558 573cgwf: iter = 48 grad = -0.001307 Eb(Ry) = -3.115624 574cgwf: iter = 49 grad = -0.001434 Eb(Ry) = -3.115619 575cgwf: iter = 50 grad = -0.000698 Eb(Ry) = -3.115660 576cgwf: iter = 51 grad = -0.001559 Eb(Ry) = -3.115692 577cgwf: iter = 52 grad = -0.002565 Eb(Ry) = -3.115762 578cgwf: iter = 53 grad = -0.002744 Eb(Ry) = -3.115757 579cgwf: iter = 54 grad = -0.000783 Eb(Ry) = -3.115804 580cgwf: iter = 55 grad = -0.000430 Eb(Ry) = -3.115821 581cgwf: iter = 56 grad = -0.000996 Eb(Ry) = -3.115846 582cgwf: iter = 57 grad = -0.003379 Eb(Ry) = -3.116070 583cgwf: iter = 58 grad = -0.002134 Eb(Ry) = -3.116157 584cgwf: iter = 59 grad = -0.001949 Eb(Ry) = -3.116210 585cgwf: iter = 60 grad = -0.000868 Eb(Ry) = -3.116367 586cgwf: iter = 61 grad = -0.001257 Eb(Ry) = -3.116431 587cgwf: iter = 62 grad = -0.000855 Eb(Ry) = -3.116435 588cgwf: iter = 63 grad = -0.000195 Eb(Ry) = -3.116446 589cgwf: iter = 64 grad = -0.000226 Eb(Ry) = -3.116458 590cgwf: iter = 65 grad = -0.000536 Eb(Ry) = -3.116471 591cgwf: iter = 66 grad = -0.000179 Eb(Ry) = -3.116484 592cgwf: iter = 67 grad = -0.000186 Eb(Ry) = -3.116493 593cgwf: iter = 68 grad = -0.000104 Eb(Ry) = -3.116499 594cgwf: iter = 69 grad = -0.000072 Eb(Ry) = -3.116501 595cgwf: iter = 70 grad = -0.000124 Eb(Ry) = -3.116506 596cgwf: iter = 71 grad = -0.000098 Eb(Ry) = -3.116512 597cgwf: iter = 72 grad = -0.000127 Eb(Ry) = -3.116515 598cgwf: iter = 73 grad = -0.000197 Eb(Ry) = -3.116521 599cgwf: iter = 74 grad = -0.000249 Eb(Ry) = -3.116540 600cgwf: iter = 75 grad = -0.000313 Eb(Ry) = -3.116546 601cgwf: iter = 76 grad = -0.000187 Eb(Ry) = -3.116568 602cgwf: iter = 77 grad = -0.000083 Eb(Ry) = -3.116574 603cgwf: iter = 78 grad = -0.000037 Eb(Ry) = -3.116575 604cgwf: iter = 79 grad = -0.000056 Eb(Ry) = -3.116578 605cgwf: iter = 80 grad = -0.000014 Eb(Ry) = -3.116579 606cgwf: iter = 81 grad = -0.000010 Eb(Ry) = -3.116580 607cgwf: iter = 82 grad = -0.000013 Eb(Ry) = -3.116580 608cgwf: iter = 83 grad = -0.000027 Eb(Ry) = -3.116581 609cgwf: iter = 84 grad = -0.000062 Eb(Ry) = -3.116583 610cgwf: iter = 85 grad = -0.000049 Eb(Ry) = -3.116585 611cgwf: iter = 86 grad = -0.000025 Eb(Ry) = -3.116587 612cgwf: iter = 87 grad = -0.000026 Eb(Ry) = -3.116588 613cgwf: iter = 88 grad = -0.000005 Eb(Ry) = -3.116589 614cgwf: iter = 89 grad = -0.000006 Eb(Ry) = -3.116589 615cgwf: iter = 90 grad = -0.000005 Eb(Ry) = -3.116589 616cgwf: iter = 91 grad = -0.000004 Eb(Ry) = -3.116589 617cgwf: iter = 92 grad = -0.000004 Eb(Ry) = -3.116589 618cgwf: iter = 93 grad = -0.000002 Eb(Ry) = -3.116589 619cgwf: iter = 94 grad = -0.000001 Eb(Ry) = -3.116590 620cgwf: iter = 95 grad = -0.000001 Eb(Ry) = -3.116590 621cgwf: iter = 96 grad = -0.000002 Eb(Ry) = -3.116590 622cgwf: iter = 97 grad = -0.000001 Eb(Ry) = -3.116590 623 624cgwf: CG tolerance reached 625 626denmat: qtot (before DM normalization) = 8.0000 627ordern: qtot (after DM normalization) = 8.0000 628 629siesta: iscf = 2 630Eharris(eV) = -467.2729 E_KS(eV) = -465.0088 dDmax = 0.2146 631 632 633ordern: enum = 8.0000 634cgwf: iter = 1 grad = -0.118530 Eb(Ry) = -3.612484 635cgwf: iter = 2 grad = -0.095302 Eb(Ry) = -3.627396 636cgwf: iter = 3 grad = -0.024423 Eb(Ry) = -3.628541 637cgwf: iter = 4 grad = -0.009895 Eb(Ry) = -3.630257 638cgwf: iter = 5 grad = -0.001985 Eb(Ry) = -3.630523 639cgwf: iter = 6 grad = -0.001082 Eb(Ry) = -3.630605 640cgwf: iter = 7 grad = -0.000771 Eb(Ry) = -3.630668 641cgwf: iter = 8 grad = -0.000712 Eb(Ry) = -3.630683 642cgwf: iter = 9 grad = -0.000255 Eb(Ry) = -3.630736 643cgwf: iter = 10 grad = -0.001086 Eb(Ry) = -3.630773 644cgwf: iter = 11 grad = -0.000451 Eb(Ry) = -3.630809 645cgwf: iter = 12 grad = -0.000289 Eb(Ry) = -3.630824 646cgwf: iter = 13 grad = -0.000434 Eb(Ry) = -3.630838 647cgwf: iter = 14 grad = -0.000165 Eb(Ry) = -3.630847 648cgwf: iter = 15 grad = -0.000175 Eb(Ry) = -3.630852 649cgwf: iter = 16 grad = -0.000475 Eb(Ry) = -3.630862 650cgwf: iter = 17 grad = -0.000151 Eb(Ry) = -3.630873 651cgwf: iter = 18 grad = -0.000096 Eb(Ry) = -3.630878 652cgwf: iter = 19 grad = -0.000109 Eb(Ry) = -3.630880 653cgwf: iter = 20 grad = -0.000122 Eb(Ry) = -3.630884 654cgwf: iter = 21 grad = -0.000420 Eb(Ry) = -3.630901 655cgwf: iter = 22 grad = -0.000664 Eb(Ry) = -3.630923 656cgwf: iter = 23 grad = -0.000680 Eb(Ry) = -3.630942 657cgwf: iter = 24 grad = -0.000321 Eb(Ry) = -3.630958 658cgwf: iter = 25 grad = -0.000393 Eb(Ry) = -3.630968 659cgwf: iter = 26 grad = -0.000113 Eb(Ry) = -3.630976 660cgwf: iter = 27 grad = -0.000090 Eb(Ry) = -3.630979 661cgwf: iter = 28 grad = -0.000079 Eb(Ry) = -3.630985 662cgwf: iter = 29 grad = -0.000035 Eb(Ry) = -3.630988 663cgwf: iter = 30 grad = -0.000054 Eb(Ry) = -3.630989 664cgwf: iter = 31 grad = -0.000077 Eb(Ry) = -3.630991 665cgwf: iter = 32 grad = -0.000042 Eb(Ry) = -3.630996 666cgwf: iter = 33 grad = -0.000075 Eb(Ry) = -3.631000 667cgwf: iter = 34 grad = -0.000088 Eb(Ry) = -3.631003 668cgwf: iter = 35 grad = -0.000161 Eb(Ry) = -3.631006 669cgwf: iter = 36 grad = -0.000064 Eb(Ry) = -3.631011 670cgwf: iter = 37 grad = -0.000055 Eb(Ry) = -3.631013 671cgwf: iter = 38 grad = -0.000127 Eb(Ry) = -3.631018 672cgwf: iter = 39 grad = -0.000027 Eb(Ry) = -3.631025 673cgwf: iter = 40 grad = -0.000032 Eb(Ry) = -3.631026 674cgwf: iter = 41 grad = -0.000017 Eb(Ry) = -3.631027 675cgwf: iter = 42 grad = -0.000011 Eb(Ry) = -3.631027 676cgwf: iter = 43 grad = -0.000009 Eb(Ry) = -3.631028 677cgwf: iter = 44 grad = -0.000004 Eb(Ry) = -3.631028 678cgwf: iter = 45 grad = -0.000002 Eb(Ry) = -3.631028 679cgwf: iter = 46 grad = -0.000002 Eb(Ry) = -3.631028 680cgwf: iter = 47 grad = -0.000001 Eb(Ry) = -3.631028 681 682cgwf: CG tolerance reached 683 684denmat: qtot (before DM normalization) = 8.0000 685ordern: qtot (after DM normalization) = 8.0000 686 687siesta: iscf = 3 688Eharris(eV) = -465.9381 E_KS(eV) = -465.3123 dDmax = 0.0582 689 690 691ordern: enum = 8.0000 692cgwf: iter = 1 grad = -0.008758 Eb(Ry) = -3.774011 693cgwf: iter = 2 grad = -0.013137 Eb(Ry) = -3.775005 694cgwf: iter = 3 grad = -0.001702 Eb(Ry) = -3.775151 695cgwf: iter = 4 grad = -0.001681 Eb(Ry) = -3.775255 696cgwf: iter = 5 grad = -0.000129 Eb(Ry) = -3.775298 697cgwf: iter = 6 grad = -0.000064 Eb(Ry) = -3.775302 698cgwf: iter = 7 grad = -0.000102 Eb(Ry) = -3.775307 699cgwf: iter = 8 grad = -0.000065 Eb(Ry) = -3.775310 700cgwf: iter = 9 grad = -0.000098 Eb(Ry) = -3.775312 701cgwf: iter = 10 grad = -0.000047 Eb(Ry) = -3.775316 702cgwf: iter = 11 grad = -0.000050 Eb(Ry) = -3.775318 703cgwf: iter = 12 grad = -0.000096 Eb(Ry) = -3.775321 704cgwf: iter = 13 grad = -0.000086 Eb(Ry) = -3.775323 705cgwf: iter = 14 grad = -0.000029 Eb(Ry) = -3.775326 706cgwf: iter = 15 grad = -0.000060 Eb(Ry) = -3.775328 707cgwf: iter = 16 grad = -0.000051 Eb(Ry) = -3.775329 708cgwf: iter = 17 grad = -0.000049 Eb(Ry) = -3.775331 709cgwf: iter = 18 grad = -0.000025 Eb(Ry) = -3.775332 710cgwf: iter = 19 grad = -0.000016 Eb(Ry) = -3.775333 711cgwf: iter = 20 grad = -0.000025 Eb(Ry) = -3.775333 712cgwf: iter = 21 grad = -0.000011 Eb(Ry) = -3.775334 713cgwf: iter = 22 grad = -0.000015 Eb(Ry) = -3.775335 714cgwf: iter = 23 grad = -0.000016 Eb(Ry) = -3.775336 715cgwf: iter = 24 grad = -0.000012 Eb(Ry) = -3.775336 716cgwf: iter = 25 grad = -0.000015 Eb(Ry) = -3.775337 717cgwf: iter = 26 grad = -0.000006 Eb(Ry) = -3.775337 718cgwf: iter = 27 grad = -0.000017 Eb(Ry) = -3.775337 719cgwf: iter = 28 grad = -0.000008 Eb(Ry) = -3.775338 720cgwf: iter = 29 grad = -0.000017 Eb(Ry) = -3.775339 721cgwf: iter = 30 grad = -0.000032 Eb(Ry) = -3.775340 722cgwf: iter = 31 grad = -0.000018 Eb(Ry) = -3.775340 723cgwf: iter = 32 grad = -0.000007 Eb(Ry) = -3.775342 724cgwf: iter = 33 grad = -0.000006 Eb(Ry) = -3.775342 725cgwf: iter = 34 grad = -0.000004 Eb(Ry) = -3.775342 726cgwf: iter = 35 grad = -0.000003 Eb(Ry) = -3.775343 727cgwf: iter = 36 grad = -0.000006 Eb(Ry) = -3.775343 728cgwf: iter = 37 grad = -0.000008 Eb(Ry) = -3.775343 729cgwf: iter = 38 grad = -0.000003 Eb(Ry) = -3.775343 730cgwf: iter = 39 grad = -0.000002 Eb(Ry) = -3.775343 731cgwf: iter = 40 grad = -0.000003 Eb(Ry) = -3.775343 732cgwf: iter = 41 grad = -0.000002 Eb(Ry) = -3.775344 733cgwf: iter = 42 grad = -0.000001 Eb(Ry) = -3.775344 734cgwf: iter = 43 grad = -0.000001 Eb(Ry) = -3.775344 735 736cgwf: CG tolerance reached 737 738denmat: qtot (before DM normalization) = 8.0000 739ordern: qtot (after DM normalization) = 8.0000 740 741siesta: iscf = 4 742Eharris(eV) = -465.8349 E_KS(eV) = -465.4488 dDmax = 0.0198 743 744 745ordern: enum = 8.0000 746cgwf: iter = 1 grad = -0.000773 Eb(Ry) = -3.817173 747cgwf: iter = 2 grad = -0.000876 Eb(Ry) = -3.817261 748cgwf: iter = 3 grad = -0.000162 Eb(Ry) = -3.817271 749cgwf: iter = 4 grad = -0.000147 Eb(Ry) = -3.817280 750cgwf: iter = 5 grad = -0.000014 Eb(Ry) = -3.817284 751cgwf: iter = 6 grad = -0.000007 Eb(Ry) = -3.817285 752cgwf: iter = 7 grad = -0.000003 Eb(Ry) = -3.817285 753cgwf: iter = 8 grad = -0.000003 Eb(Ry) = -3.817285 754cgwf: iter = 9 grad = -0.000005 Eb(Ry) = -3.817286 755cgwf: iter = 10 grad = -0.000002 Eb(Ry) = -3.817286 756cgwf: iter = 11 grad = -0.000003 Eb(Ry) = -3.817286 757cgwf: iter = 12 grad = -0.000010 Eb(Ry) = -3.817286 758cgwf: iter = 13 grad = -0.000005 Eb(Ry) = -3.817286 759cgwf: iter = 14 grad = -0.000004 Eb(Ry) = -3.817286 760cgwf: iter = 15 grad = -0.000002 Eb(Ry) = -3.817287 761cgwf: iter = 16 grad = -0.000006 Eb(Ry) = -3.817287 762cgwf: iter = 17 grad = -0.000003 Eb(Ry) = -3.817287 763cgwf: iter = 18 grad = -0.000003 Eb(Ry) = -3.817287 764cgwf: iter = 19 grad = -0.000003 Eb(Ry) = -3.817287 765cgwf: iter = 20 grad = -0.000002 Eb(Ry) = -3.817287 766cgwf: iter = 21 grad = -0.000002 Eb(Ry) = -3.817287 767cgwf: iter = 22 grad = -0.000002 Eb(Ry) = -3.817287 768cgwf: iter = 23 grad = -0.000001 Eb(Ry) = -3.817287 769 770cgwf: CG tolerance reached 771 772denmat: qtot (before DM normalization) = 8.0000 773ordern: qtot (after DM normalization) = 8.0000 774 775siesta: iscf = 5 776Eharris(eV) = -465.8256 E_KS(eV) = -465.5436 dDmax = 0.0112 777 778 779ordern: enum = 8.0000 780cgwf: iter = 1 grad = -0.000076 Eb(Ry) = -3.829494 781cgwf: iter = 2 grad = -0.000025 Eb(Ry) = -3.829502 782cgwf: iter = 3 grad = -0.000026 Eb(Ry) = -3.829503 783cgwf: iter = 4 grad = -0.000012 Eb(Ry) = -3.829504 784cgwf: iter = 5 grad = -0.000002 Eb(Ry) = -3.829504 785cgwf: iter = 6 grad = -0.000001 Eb(Ry) = -3.829504 786cgwf: iter = 7 grad = -0.000001 Eb(Ry) = -3.829504 787cgwf: iter = 8 grad = 0.000000 Eb(Ry) = -3.829504 788 789cgwf: CG tolerance reached 790 791denmat: qtot (before DM normalization) = 8.0000 792ordern: qtot (after DM normalization) = 8.0000 793 794siesta: iscf = 6 795Eharris(eV) = -465.8247 E_KS(eV) = -465.6139 dDmax = 0.0090 796 797 798ordern: enum = 8.0000 799cgwf: iter = 1 grad = -0.000009 Eb(Ry) = -3.832998 800cgwf: iter = 2 grad = -0.000004 Eb(Ry) = -3.832999 801cgwf: iter = 3 grad = -0.000003 Eb(Ry) = -3.832999 802cgwf: iter = 4 grad = -0.000003 Eb(Ry) = -3.832999 803cgwf: iter = 5 grad = -0.000001 Eb(Ry) = -3.833000 804 805cgwf: CG tolerance reached 806 807denmat: qtot (before DM normalization) = 8.0000 808ordern: qtot (after DM normalization) = 8.0000 809 810siesta: iscf = 7 811Eharris(eV) = -465.8246 E_KS(eV) = -465.6666 dDmax = 0.0067 812 813 814ordern: enum = 8.0000 815cgwf: iter = 1 grad = -0.000002 Eb(Ry) = -3.833797 816cgwf: iter = 2 grad = -0.000002 Eb(Ry) = -3.833797 817cgwf: iter = 3 grad = -0.000001 Eb(Ry) = -3.833797 818 819cgwf: CG tolerance reached 820 821denmat: qtot (before DM normalization) = 8.0000 822ordern: qtot (after DM normalization) = 8.0000 823 824siesta: iscf = 8 825Eharris(eV) = -465.8245 E_KS(eV) = -465.7061 dDmax = 0.0049 826 827 828ordern: enum = 8.0000 829cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834081 830 831cgwf: CG tolerance reached 832 833denmat: qtot (before DM normalization) = 8.0000 834ordern: qtot (after DM normalization) = 8.0000 835 836siesta: iscf = 9 837Eharris(eV) = -465.8245 E_KS(eV) = -465.7357 dDmax = 0.0037 838 839 840ordern: enum = 8.0000 841cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834271 842 843cgwf: CG tolerance reached 844 845denmat: qtot (before DM normalization) = 8.0000 846ordern: qtot (after DM normalization) = 8.0000 847 848siesta: iscf = 10 849Eharris(eV) = -465.8245 E_KS(eV) = -465.7579 dDmax = 0.0028 850 851 852ordern: enum = 8.0000 853cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834376 854 855cgwf: CG tolerance reached 856 857denmat: qtot (before DM normalization) = 8.0000 858ordern: qtot (after DM normalization) = 8.0000 859 860siesta: iscf = 11 861Eharris(eV) = -465.8245 E_KS(eV) = -465.7745 dDmax = 0.0021 862 863 864ordern: enum = 8.0000 865cgwf: iter = 1 grad = -0.000002 Eb(Ry) = -3.834421 866 867cgwf: CG tolerance reached 868 869denmat: qtot (before DM normalization) = 8.0000 870ordern: qtot (after DM normalization) = 8.0000 871 872siesta: iscf = 12 873Eharris(eV) = -465.8245 E_KS(eV) = -465.7870 dDmax = 0.0015 874 875 876ordern: enum = 8.0000 877cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834416 878 879cgwf: CG tolerance reached 880 881denmat: qtot (before DM normalization) = 8.0000 882ordern: qtot (after DM normalization) = 8.0000 883 884siesta: iscf = 13 885Eharris(eV) = -465.8245 E_KS(eV) = -465.7964 dDmax = 0.0011 886 887 888ordern: enum = 8.0000 889cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834382 890 891cgwf: CG tolerance reached 892 893denmat: qtot (before DM normalization) = 8.0000 894ordern: qtot (after DM normalization) = 8.0000 895 896siesta: iscf = 14 897Eharris(eV) = -465.8245 E_KS(eV) = -465.8035 dDmax = 0.0008 898 899 900ordern: enum = 8.0000 901cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834327 902 903cgwf: CG tolerance reached 904 905denmat: qtot (before DM normalization) = 8.0000 906ordern: qtot (after DM normalization) = 8.0000 907 908siesta: iscf = 15 909Eharris(eV) = -465.8245 E_KS(eV) = -465.8087 dDmax = 0.0006 910 911 912ordern: enum = 8.0000 913cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834265 914 915cgwf: CG tolerance reached 916 917denmat: qtot (before DM normalization) = 8.0000 918ordern: qtot (after DM normalization) = 8.0000 919 920siesta: iscf = 16 921Eharris(eV) = -465.8245 E_KS(eV) = -465.8127 dDmax = 0.0005 922 923 924ordern: enum = 8.0000 925cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834197 926 927cgwf: CG tolerance reached 928 929denmat: qtot (before DM normalization) = 8.0000 930ordern: qtot (after DM normalization) = 8.0000 931 932siesta: iscf = 17 933Eharris(eV) = -465.8245 E_KS(eV) = -465.8156 dDmax = 0.0003 934 935 936ordern: enum = 8.0000 937cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834136 938 939cgwf: CG tolerance reached 940 941denmat: qtot (before DM normalization) = 8.0000 942ordern: qtot (after DM normalization) = 8.0000 943 944siesta: iscf = 18 945Eharris(eV) = -465.8245 E_KS(eV) = -465.8179 dDmax = 0.0002 946 947 948ordern: enum = 8.0000 949cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834077 950 951cgwf: CG tolerance reached 952 953denmat: qtot (before DM normalization) = 8.0000 954ordern: qtot (after DM normalization) = 8.0000 955 956siesta: iscf = 19 957Eharris(eV) = -465.8245 E_KS(eV) = -465.8195 dDmax = 0.0002 958 959 960ordern: enum = 8.0000 961cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.834030 962 963cgwf: CG tolerance reached 964 965denmat: qtot (before DM normalization) = 8.0000 966ordern: qtot (after DM normalization) = 8.0000 967 968siesta: iscf = 20 969Eharris(eV) = -465.8245 E_KS(eV) = -465.8208 dDmax = 0.0001 970 971 972siesta: E_KS(eV) = -465.8217 973 974siesta: E_KS - E_eggbox = -465.8217 975 976siesta: Atomic forces (eV/Ang): 977---------------------------------------- 978 Tot -0.000011 -0.055280 0.000019 979---------------------------------------- 980 Max 0.769267 981 Res 0.451837 sqrt( Sum f_i^2 / 3N ) 982---------------------------------------- 983 Max 0.769267 constrained 984 985siesta: Stress tensor (static) (eV/Ang**3): 986 -0.004532 0.000000 0.000000 987 0.000000 -0.002000 0.000000 988 0.000000 0.000000 -0.000624 989 990siesta: Pressure (static): 3.82188976 kBar 991 992siesta: Stress tensor (total) (eV/Ang**3): 993 -0.004532 0.000000 0.000000 994 0.000000 -0.002000 0.000000 995 0.000000 0.000000 -0.000624 996 997siesta: Pressure (total): 3.82188976 kBar 998 999siesta: Temp_ion = 0.000 K 1000 1001* Maximum dynamic memory allocated = 5 MB 1002 siesta: ERROR: PDOS implemented only with diagon 1003 1004siesta: Program's energy decomposition (eV): 1005siesta:-Eions = -815.854478 1006siesta: Ena = 175.154399 1007siesta: Ekin = 353.712711 1008siesta: Enl = -63.070461 1009siesta: DEna = -3.321416 1010siesta: DUscf = 0.755417 1011siesta: DUext = 0.000000 1012siesta: Exc = -113.197879 1013siesta: eta*DQ = 0.000000 1014siesta: Emadel = 0.000000 1015siesta: Ekinion = 0.000000 1016siesta: Eharris = -465.824519 1017siesta: Etot = -465.821708 1018siesta: FreeEng = -465.821708 1019 1020siesta: Final energy (eV): 1021siesta: Kinetic = 353.712711 1022siesta: Hartree = 385.137707 1023siesta: Ext. field = 0.000000 1024siesta: Exch.-corr. = -113.197879 1025siesta: Ion-electron = -1079.996596 1026siesta: Ion-ion = -11.477651 1027siesta: Ekinion = 0.000000 1028siesta: Total = -465.821708 1029 1030siesta: Atomic forces (eV/Ang): 1031siesta: 1 -0.000047 -0.769267 0.000029 1032siesta: 2 0.703846 0.356976 -0.000010 1033siesta: 3 -0.703810 0.357010 -0.000001 1034siesta: ---------------------------------------- 1035siesta: Tot -0.000011 -0.055280 0.000019 1036 1037siesta: Stress tensor (static) (eV/Ang**3): 1038siesta: -0.004532 0.000000 0.000000 1039siesta: 0.000000 -0.002000 0.000000 1040siesta: 0.000000 0.000000 -0.000624 1041 1042siesta: Cell volume = 235.378012 Ang**3 1043 1044siesta: Pressure (static): 1045siesta: Solid Molecule Units 1046siesta: 0.00002598 0.00000276 Ry/Bohr**3 1047siesta: 0.00238541 0.00025326 eV/Ang**3 1048siesta: 3.82188976 0.40576391 kBar 1049 1050siesta: Electric dipole (a.u.) = 0.000001 0.558462 -0.000001 1051siesta: Electric dipole (Debye) = 0.000002 1.419470 -0.000002 1052 1053* Maximum dynamic memory allocated : Node 0 = 5 MB 1054* Maximum memory occured during poison 1055 1056timer: CPU execution times: 1057timer: Routine Calls Time/call Tot.time % 1058timer: siesta 1 15.520 15.520 100.00 1059timer: Setup 1 0.730 0.730 4.70 1060timer: bands 1 0.000 0.000 0.00 1061timer: writewave 1 0.000 0.000 0.00 1062timer: KSV_init 1 0.000 0.000 0.00 1063timer: IterMD 1 14.790 14.790 95.30 1064timer: hsparse 2 0.000 0.000 0.00 1065timer: overfsm 2 0.890 1.780 11.47 1066timer: IterSCF 21 0.620 13.010 83.83 1067timer: kinefsm 2 0.820 1.640 10.57 1068timer: nlefsm 2 2.250 4.500 28.99 1069timer: DHSCF 21 0.315 6.620 42.65 1070timer: DHSCF1 1 0.110 0.110 0.71 1071timer: DHSCF2 1 0.390 0.390 2.51 1072timer: REORD 170 0.002 0.330 2.13 1073timer: POISON 22 0.072 1.590 10.24 1074timer: DHSCF3 21 0.270 5.680 36.60 1075timer: rhoofd 21 0.062 1.300 8.38 1076timer: CELLXC 21 0.058 1.220 7.86 1077timer: vmat 21 0.037 0.770 4.96 1078timer: cspa 2 0.000 0.000 0.00 1079timer: ctrans1 1 0.000 0.000 0.00 1080timer: axbbuild1s 1 0.000 0.000 0.00 1081timer: axb_build1 1 0.000 0.000 0.00 1082timer: ind_gf 1 0.000 0.000 0.00 1083timer: ctrans2s 1 0.000 0.000 0.00 1084timer: ctrans2 1 0.000 0.000 0.00 1085timer: axbbuild2s 1 0.000 0.000 0.00 1086timer: axb_build2 1 0.000 0.000 0.00 1087timer: gradient 376 0.000 0.100 0.64 1088timer: ener3 356 0.000 0.080 0.52 1089timer: denmat 20 0.000 0.000 0.00 1090timer: DHSCF4 1 0.380 0.380 2.45 1091timer: dfscf 1 0.330 0.330 2.13 1092 1093>> End of run: 29-JUL-2003 17:54:37 1094