PROGRAM CPMD STARTED AT: Wed Jan 5 18:11:32 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jan 3 2005 -- 11:53:36 *** THE INPUT FILE IS: 6-si2-prim-k8x8x8.inp THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de THE CURRENT DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE TEMPORARY DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE PROCESS ID IS: 13667 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * k-point calculation with 2 atoms (primitive cell) * * with 8x8x8 MP-mesh and shift. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1528/ 43068 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 2 K POINTS MONKHORST-PACK MESH 8 8 8 MAXIMAL NUMBER OF K POINTS 512 CONSTANT VECTOR SHIFT (MACDONALD) 0.100 0.100 0.100 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 288 NKP KX KY KZ WEIGHT 1 -0.337500 0.537500 0.537500 0.001953 2 -0.212500 0.412500 0.662500 0.003906 3 -0.087500 0.287500 0.787500 0.003906 4 0.037500 0.162500 0.912500 0.003906 5 0.162500 0.037500 -0.962500 0.003906 6 0.287500 -0.087500 -0.837500 0.003906 7 0.412500 -0.212500 -0.712500 0.003906 8 0.537500 -0.337500 -0.587500 0.003906 9 -0.462500 0.412500 0.412500 0.001953 10 -0.337500 0.287500 0.537500 0.003906 11 -0.212500 0.162500 0.662500 0.003906 12 -0.087500 0.037500 0.787500 0.003906 13 0.037500 -0.087500 0.912500 0.003906 14 0.162500 -0.212500 -0.962500 0.003906 15 0.287500 -0.337500 -0.837500 0.003906 16 -0.587500 0.537500 0.287500 0.003906 17 -0.587500 0.287500 0.287500 0.001953 18 -0.462500 0.162500 0.412500 0.003906 19 -0.337500 0.037500 0.537500 0.003906 20 -0.212500 -0.087500 0.662500 0.003906 21 -0.087500 -0.212500 0.787500 0.003906 22 0.037500 -0.337500 0.912500 0.003906 23 -0.837500 0.537500 0.037500 0.003906 24 -0.712500 0.412500 0.162500 0.003906 25 -0.712500 0.162500 0.162500 0.001953 26 -0.587500 0.037500 0.287500 0.003906 27 -0.462500 -0.087500 0.412500 0.003906 28 -0.337500 -0.212500 0.537500 0.003906 29 -0.212500 -0.337500 0.662500 0.003906 30 -0.087500 -0.462500 0.787500 0.003906 31 -0.962500 0.412500 -0.087500 0.003906 32 -0.837500 0.287500 0.037500 0.003906 33 -0.837500 0.037500 0.037500 0.001953 34 -0.712500 -0.087500 0.162500 0.003906 35 -0.587500 -0.212500 0.287500 0.003906 36 -0.462500 -0.337500 0.412500 0.003906 37 -0.337500 -0.462500 0.537500 0.003906 38 -0.212500 -0.587500 0.662500 0.003906 39 0.912500 0.287500 -0.212500 0.003906 40 -0.962500 0.162500 -0.087500 0.003906 41 -0.962500 -0.087500 -0.087500 0.001953 42 -0.837500 -0.212500 0.037500 0.003906 43 -0.712500 -0.337500 0.162500 0.003906 44 -0.587500 -0.462500 0.287500 0.003906 45 -0.462500 -0.587500 0.412500 0.003906 46 0.662500 0.287500 -0.462500 0.003906 47 0.787500 0.162500 -0.337500 0.003906 48 0.912500 0.037500 -0.212500 0.003906 49 0.912500 -0.212500 -0.212500 0.001953 50 -0.962500 -0.337500 -0.087500 0.003906 51 -0.837500 -0.462500 0.037500 0.003906 52 -0.712500 -0.587500 0.162500 0.003906 53 0.412500 0.287500 -0.712500 0.003906 54 0.537500 0.162500 -0.587500 0.003906 55 0.662500 0.037500 -0.462500 0.003906 56 0.787500 -0.087500 -0.337500 0.003906 57 0.787500 -0.337500 -0.337500 0.001953 58 -0.087500 0.537500 0.787500 0.003906 59 0.037500 0.412500 0.912500 0.003906 60 0.162500 0.287500 -0.962500 0.003906 61 0.287500 0.162500 -0.837500 0.003906 62 0.412500 0.037500 -0.712500 0.003906 63 0.537500 -0.087500 -0.587500 0.003906 64 0.662500 -0.212500 -0.462500 0.003906 65 -0.087500 0.537500 0.537500 0.001953 66 0.037500 0.412500 0.662500 0.003906 67 0.162500 0.287500 0.787500 0.003906 68 0.287500 0.162500 0.912500 0.003906 69 0.412500 0.037500 -0.962500 0.003906 70 0.537500 -0.087500 -0.837500 0.003906 71 -0.337500 0.787500 0.287500 0.003906 72 -0.212500 0.412500 0.412500 0.001953 73 -0.087500 0.287500 0.537500 0.003906 74 0.037500 0.162500 0.662500 0.003906 75 0.162500 0.037500 0.787500 0.003906 76 0.287500 -0.087500 0.912500 0.003906 77 -0.587500 0.787500 0.037500 0.003906 78 -0.462500 0.662500 0.162500 0.003906 79 -0.337500 0.287500 0.287500 0.001953 80 -0.212500 0.162500 0.412500 0.003906 81 -0.087500 0.037500 0.537500 0.003906 82 0.037500 -0.087500 0.662500 0.003906 83 0.162500 -0.212500 0.787500 0.003906 84 -0.712500 0.662500 -0.087500 0.003906 85 -0.587500 0.537500 0.037500 0.003906 86 -0.462500 0.162500 0.162500 0.001953 87 -0.337500 0.037500 0.287500 0.003906 88 -0.212500 -0.087500 0.412500 0.003906 89 -0.087500 -0.212500 0.537500 0.003906 90 0.037500 -0.337500 0.662500 0.003906 91 0.162500 -0.462500 0.787500 0.003906 92 -0.712500 0.412500 -0.087500 0.003906 93 -0.587500 0.037500 0.037500 0.001953 94 -0.462500 -0.087500 0.162500 0.003906 95 -0.337500 -0.212500 0.287500 0.003906 96 -0.212500 -0.337500 0.412500 0.003906 97 -0.087500 -0.462500 0.537500 0.003906 98 0.037500 -0.587500 0.662500 0.003906 99 -0.837500 0.287500 -0.212500 0.003906 100 -0.712500 -0.087500 -0.087500 0.001953 101 -0.587500 -0.212500 0.037500 0.003906 102 -0.462500 -0.337500 0.162500 0.003906 103 -0.337500 -0.462500 0.287500 0.003906 104 -0.212500 -0.587500 0.412500 0.003906 105 -0.087500 -0.712500 0.537500 0.003906 106 -0.962500 0.162500 -0.337500 0.003906 107 -0.837500 -0.212500 -0.212500 0.001953 108 -0.712500 -0.337500 -0.087500 0.003906 109 -0.587500 -0.462500 0.037500 0.003906 110 -0.462500 -0.587500 0.162500 0.003906 111 -0.337500 -0.712500 0.287500 0.003906 112 -0.212500 -0.837500 0.412500 0.003906 113 0.912500 0.037500 -0.462500 0.003906 114 0.037500 0.662500 0.662500 0.001953 115 0.162500 0.537500 0.787500 0.003906 116 -0.712500 -0.587500 -0.087500 0.003906 117 -0.587500 -0.712500 0.037500 0.003906 118 -0.462500 -0.837500 0.162500 0.003906 119 0.662500 0.037500 -0.712500 0.003906 120 0.787500 -0.087500 -0.587500 0.003906 121 0.162500 0.537500 0.537500 0.001953 122 0.287500 0.412500 0.662500 0.003906 123 0.412500 0.287500 0.787500 0.003906 124 -0.462500 -0.837500 -0.087500 0.003906 125 -0.337500 -0.962500 0.037500 0.003906 126 -0.212500 0.912500 0.162500 0.003906 127 0.037500 0.412500 0.412500 0.001953 128 0.162500 0.287500 0.537500 0.003906 129 0.287500 0.162500 0.662500 0.003906 130 0.412500 0.037500 0.787500 0.003906 131 -0.462500 0.912500 -0.087500 0.003906 132 -0.337500 0.787500 0.037500 0.003906 133 -0.087500 0.287500 0.287500 0.001953 134 0.037500 0.162500 0.412500 0.003906 135 0.162500 0.037500 0.537500 0.003906 136 0.287500 -0.087500 0.662500 0.003906 137 0.412500 -0.212500 0.787500 0.003906 138 -0.462500 0.662500 -0.087500 0.003906 139 -0.212500 0.162500 0.162500 0.001953 140 -0.087500 0.037500 0.287500 0.003906 141 0.037500 -0.087500 0.412500 0.003906 142 0.162500 -0.212500 0.537500 0.003906 143 0.287500 -0.337500 0.662500 0.003906 144 -0.587500 0.537500 -0.212500 0.003906 145 -0.337500 0.037500 0.037500 0.001953 146 -0.212500 -0.087500 0.162500 0.003906 147 -0.087500 -0.212500 0.287500 0.003906 148 0.037500 -0.337500 0.412500 0.003906 149 0.162500 -0.462500 0.537500 0.003906 150 -0.712500 0.412500 -0.337500 0.003906 151 -0.462500 -0.087500 -0.087500 0.001953 152 -0.337500 -0.212500 0.037500 0.003906 153 -0.212500 -0.337500 0.162500 0.003906 154 -0.087500 -0.462500 0.287500 0.003906 155 0.037500 -0.587500 0.412500 0.003906 156 0.162500 -0.712500 0.537500 0.003906 157 -0.587500 -0.212500 -0.212500 0.001953 158 -0.462500 -0.337500 -0.087500 0.003906 159 -0.337500 -0.462500 0.037500 0.003906 160 -0.212500 -0.587500 0.162500 0.003906 161 -0.087500 -0.712500 0.287500 0.003906 162 0.037500 -0.837500 0.412500 0.003906 163 -0.712500 -0.337500 -0.337500 0.001953 164 -0.587500 -0.462500 -0.212500 0.003906 165 -0.462500 -0.587500 -0.087500 0.003906 166 -0.337500 -0.712500 0.037500 0.003906 167 -0.212500 -0.837500 0.162500 0.003906 168 -0.087500 -0.962500 0.287500 0.003906 169 0.412500 0.537500 0.537500 0.001953 170 -0.462500 -0.587500 -0.337500 0.003906 171 -0.337500 -0.712500 -0.212500 0.003906 172 -0.212500 -0.837500 -0.087500 0.003906 173 -0.087500 -0.962500 0.037500 0.003906 174 0.287500 0.412500 0.412500 0.001953 175 0.412500 0.287500 0.537500 0.003906 176 0.537500 0.162500 0.662500 0.003906 177 0.662500 0.037500 0.787500 0.003906 178 -0.212500 0.912500 -0.087500 0.003906 179 0.162500 0.287500 0.287500 0.001953 180 0.287500 0.162500 0.412500 0.003906 181 0.412500 0.037500 0.537500 0.003906 182 0.537500 -0.087500 0.662500 0.003906 183 -0.337500 0.787500 -0.212500 0.003906 184 0.037500 0.162500 0.162500 0.001953 185 0.162500 0.037500 0.287500 0.003906 186 0.287500 -0.087500 0.412500 0.003906 187 0.412500 -0.212500 0.537500 0.003906 188 -0.462500 0.662500 -0.337500 0.003906 189 -0.087500 0.037500 0.037500 0.001953 190 0.037500 -0.087500 0.162500 0.003906 191 0.162500 -0.212500 0.287500 0.003906 192 0.287500 -0.337500 0.412500 0.003906 193 0.412500 -0.462500 0.537500 0.003906 194 -0.212500 -0.087500 -0.087500 0.001953 195 -0.087500 -0.212500 0.037500 0.003906 196 0.037500 -0.337500 0.162500 0.003906 197 0.162500 -0.462500 0.287500 0.003906 198 0.287500 -0.587500 0.412500 0.003906 199 -0.337500 -0.212500 -0.212500 0.001953 200 -0.212500 -0.337500 -0.087500 0.003906 201 -0.087500 -0.462500 0.037500 0.003906 202 0.037500 -0.587500 0.162500 0.003906 203 0.162500 -0.712500 0.287500 0.003906 204 -0.462500 -0.337500 -0.337500 0.001953 205 -0.337500 -0.462500 -0.212500 0.003906 206 -0.212500 -0.587500 -0.087500 0.003906 207 -0.087500 -0.712500 0.037500 0.003906 208 0.037500 -0.837500 0.162500 0.003906 209 -0.337500 -0.462500 -0.462500 0.001953 210 -0.212500 -0.587500 -0.337500 0.003906 211 -0.087500 -0.712500 -0.212500 0.003906 212 0.037500 -0.837500 -0.087500 0.003906 213 0.537500 0.412500 0.412500 0.001953 214 0.662500 0.287500 0.537500 0.003906 215 -0.212500 -0.837500 -0.337500 0.003906 216 -0.087500 -0.962500 -0.212500 0.003906 217 0.412500 0.287500 0.287500 0.001953 218 0.537500 0.162500 0.412500 0.003906 219 0.662500 0.037500 0.537500 0.003906 220 -0.212500 0.912500 -0.337500 0.003906 221 0.287500 0.162500 0.162500 0.001953 222 0.412500 0.037500 0.287500 0.003906 223 0.537500 -0.087500 0.412500 0.003906 224 0.662500 -0.212500 0.537500 0.003906 225 0.162500 0.037500 0.037500 0.001953 226 0.287500 -0.087500 0.162500 0.003906 227 0.412500 -0.212500 0.287500 0.003906 228 0.537500 -0.337500 0.412500 0.003906 229 0.037500 -0.087500 -0.087500 0.001953 230 0.162500 -0.212500 0.037500 0.003906 231 0.287500 -0.337500 0.162500 0.003906 232 0.412500 -0.462500 0.287500 0.003906 233 -0.087500 -0.212500 -0.212500 0.001953 234 0.037500 -0.337500 -0.087500 0.003906 235 0.162500 -0.462500 0.037500 0.003906 236 0.287500 -0.587500 0.162500 0.003906 237 -0.212500 -0.337500 -0.337500 0.001953 238 -0.087500 -0.462500 -0.212500 0.003906 239 0.037500 -0.587500 -0.087500 0.003906 240 0.162500 -0.712500 0.037500 0.003906 241 -0.087500 -0.462500 -0.462500 0.001953 242 0.037500 -0.587500 -0.337500 0.003906 243 0.162500 -0.712500 -0.212500 0.003906 244 -0.212500 -0.587500 -0.587500 0.001953 245 -0.087500 -0.712500 -0.462500 0.003906 246 0.037500 -0.837500 -0.337500 0.003906 247 0.662500 0.287500 0.287500 0.001953 248 0.787500 0.162500 0.412500 0.003906 249 0.912500 0.037500 0.537500 0.003906 250 0.537500 0.162500 0.162500 0.001953 251 0.662500 0.037500 0.287500 0.003906 252 0.787500 -0.087500 0.412500 0.003906 253 0.412500 0.037500 0.037500 0.001953 254 0.537500 -0.087500 0.162500 0.003906 255 0.662500 -0.212500 0.287500 0.003906 256 0.287500 -0.087500 -0.087500 0.001953 257 0.412500 -0.212500 0.037500 0.003906 258 0.537500 -0.337500 0.162500 0.003906 259 0.162500 -0.212500 -0.212500 0.001953 260 0.287500 -0.337500 -0.087500 0.003906 261 0.412500 -0.462500 0.037500 0.003906 262 0.037500 -0.337500 -0.337500 0.001953 263 0.162500 -0.462500 -0.212500 0.003906 264 0.287500 -0.587500 -0.087500 0.003906 265 0.162500 -0.462500 -0.462500 0.001953 266 0.287500 -0.587500 -0.337500 0.003906 267 0.037500 -0.587500 -0.587500 0.001953 268 0.162500 -0.712500 -0.462500 0.003906 269 0.912500 0.287500 0.287500 0.001953 270 0.037500 -0.837500 -0.587500 0.003906 271 0.787500 0.162500 0.162500 0.001953 272 0.912500 0.037500 0.287500 0.003906 273 0.662500 0.037500 0.037500 0.001953 274 0.787500 -0.087500 0.162500 0.003906 275 0.537500 -0.087500 -0.087500 0.001953 276 0.662500 -0.212500 0.037500 0.003906 277 0.412500 -0.212500 -0.212500 0.001953 278 0.537500 -0.337500 -0.087500 0.003906 279 0.287500 -0.337500 -0.337500 0.001953 280 0.412500 -0.462500 -0.212500 0.003906 281 0.412500 -0.462500 -0.462500 0.001953 282 0.287500 -0.587500 -0.587500 0.001953 283 -0.837500 0.287500 0.287500 0.001953 284 -0.962500 0.162500 0.162500 0.001953 285 0.912500 0.037500 0.037500 0.001953 286 0.787500 -0.087500 -0.087500 0.001953 287 0.662500 -0.212500 -0.212500 0.001953 288 0.537500 -0.337500 -0.337500 0.001953 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Fri Dec 1 09:27:49 1995 | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy -288.192200 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -.39831 | | 3 P 2.1000 -.15353 | | 3 D 2.1000 -.15353 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy -3.745869 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2748/ 43292 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 18100/ 58640 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 10.26310 CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 270.25637 LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316 LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316 LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974 REAL SPACE MESH: 30 30 30 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243 NUMBER OF PLANE WAVES AT GAMMA POINT 749 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 288 NKP KX KY KZ WEIGHT NGW 1 -0.33750 0.53750 0.53750 0.00195 754 2 -0.21250 0.41250 0.66250 0.00391 744 3 -0.08750 0.28750 0.78750 0.00391 749 4 0.03750 0.16250 0.91250 0.00391 750 5 0.16250 0.03750 -0.96250 0.00391 751 6 0.28750 -0.08750 -0.83750 0.00391 746 7 0.41250 -0.21250 -0.71250 0.00391 743 8 0.53750 -0.33750 -0.58750 0.00391 751 9 -0.46250 0.41250 0.41250 0.00195 760 10 -0.33750 0.28750 0.53750 0.00391 754 11 -0.21250 0.16250 0.66250 0.00391 754 12 -0.08750 0.03750 0.78750 0.00391 751 13 0.03750 -0.08750 0.91250 0.00391 752 14 0.16250 -0.21250 -0.96250 0.00391 742 15 0.28750 -0.33750 -0.83750 0.00391 747 16 -0.58750 0.53750 0.28750 0.00391 750 17 -0.58750 0.28750 0.28750 0.00195 753 18 -0.46250 0.16250 0.41250 0.00391 752 19 -0.33750 0.03750 0.53750 0.00391 756 20 -0.21250 -0.08750 0.66250 0.00391 752 21 -0.08750 -0.21250 0.78750 0.00391 748 22 0.03750 -0.33750 0.91250 0.00391 747 23 -0.83750 0.53750 0.03750 0.00391 741 24 -0.71250 0.41250 0.16250 0.00391 748 25 -0.71250 0.16250 0.16250 0.00195 756 26 -0.58750 0.03750 0.28750 0.00391 752 27 -0.46250 -0.08750 0.41250 0.00391 749 28 -0.33750 -0.21250 0.53750 0.00391 756 29 -0.21250 -0.33750 0.66250 0.00391 747 30 -0.08750 -0.46250 0.78750 0.00391 747 31 -0.96250 0.41250 -0.08750 0.00391 746 32 -0.83750 0.28750 0.03750 0.00391 745 33 -0.83750 0.03750 0.03750 0.00195 752 34 -0.71250 -0.08750 0.16250 0.00391 753 35 -0.58750 -0.21250 0.28750 0.00391 752 36 -0.46250 -0.33750 0.41250 0.00391 755 37 -0.33750 -0.46250 0.53750 0.00391 752 38 -0.21250 -0.58750 0.66250 0.00391 751 39 0.91250 0.28750 -0.21250 0.00391 742 40 -0.96250 0.16250 -0.08750 0.00391 749 41 -0.96250 -0.08750 -0.08750 0.00195 745 42 -0.83750 -0.21250 0.03750 0.00391 747 43 -0.71250 -0.33750 0.16250 0.00391 745 44 -0.58750 -0.46250 0.28750 0.00391 750 45 -0.46250 -0.58750 0.41250 0.00391 754 46 0.66250 0.28750 -0.46250 0.00391 748 47 0.78750 0.16250 -0.33750 0.00391 747 48 0.91250 0.03750 -0.21250 0.00391 746 49 0.91250 -0.21250 -0.21250 0.00195 746 50 -0.96250 -0.33750 -0.08750 0.00391 744 51 -0.83750 -0.46250 0.03750 0.00391 745 52 -0.71250 -0.58750 0.16250 0.00391 746 53 0.41250 0.28750 -0.71250 0.00391 750 54 0.53750 0.16250 -0.58750 0.00391 752 55 0.66250 0.03750 -0.46250 0.00391 750 56 0.78750 -0.08750 -0.33750 0.00391 748 57 0.78750 -0.33750 -0.33750 0.00195 749 58 -0.08750 0.53750 0.78750 0.00391 741 59 0.03750 0.41250 0.91250 0.00391 745 60 0.16250 0.28750 -0.96250 0.00391 743 61 0.28750 0.16250 -0.83750 0.00391 749 62 0.41250 0.03750 -0.71250 0.00391 748 63 0.53750 -0.08750 -0.58750 0.00391 751 64 0.66250 -0.21250 -0.46250 0.00391 746 65 -0.08750 0.53750 0.53750 0.00195 753 66 0.03750 0.41250 0.66250 0.00391 749 67 0.16250 0.28750 0.78750 0.00391 752 68 0.28750 0.16250 0.91250 0.00391 742 69 0.41250 0.03750 -0.96250 0.00391 746 70 0.53750 -0.08750 -0.83750 0.00391 741 71 -0.33750 0.78750 0.28750 0.00391 747 72 -0.21250 0.41250 0.41250 0.00195 754 73 -0.08750 0.28750 0.53750 0.00391 753 74 0.03750 0.16250 0.66250 0.00391 754 75 0.16250 0.03750 0.78750 0.00391 752 76 0.28750 -0.08750 0.91250 0.00391 744 77 -0.58750 0.78750 0.03750 0.00391 742 78 -0.46250 0.66250 0.16250 0.00391 752 79 -0.33750 0.28750 0.28750 0.00195 761 80 -0.21250 0.16250 0.41250 0.00391 756 81 -0.08750 0.03750 0.53750 0.00391 744 82 0.03750 -0.08750 0.66250 0.00391 749 83 0.16250 -0.21250 0.78750 0.00391 751 84 -0.71250 0.66250 -0.08750 0.00391 744 85 -0.58750 0.53750 0.03750 0.00391 751 86 -0.46250 0.16250 0.16250 0.00195 758 87 -0.33750 0.03750 0.28750 0.00391 754 88 -0.21250 -0.08750 0.41250 0.00391 756 89 -0.08750 -0.21250 0.53750 0.00391 751 90 0.03750 -0.33750 0.66250 0.00391 750 91 0.16250 -0.46250 0.78750 0.00391 742 92 -0.71250 0.41250 -0.08750 0.00391 750 93 -0.58750 0.03750 0.03750 0.00195 741 94 -0.46250 -0.08750 0.16250 0.00391 750 95 -0.33750 -0.21250 0.28750 0.00391 760 96 -0.21250 -0.33750 0.41250 0.00391 756 97 -0.08750 -0.46250 0.53750 0.00391 756 98 0.03750 -0.58750 0.66250 0.00391 742 99 -0.83750 0.28750 -0.21250 0.00391 747 100 -0.71250 -0.08750 -0.08750 0.00195 754 101 -0.58750 -0.21250 0.03750 0.00391 751 102 -0.46250 -0.33750 0.16250 0.00391 752 103 -0.33750 -0.46250 0.28750 0.00391 758 104 -0.21250 -0.58750 0.41250 0.00391 752 105 -0.08750 -0.71250 0.53750 0.00391 744 106 -0.96250 0.16250 -0.33750 0.00391 742 107 -0.83750 -0.21250 -0.21250 0.00195 751 108 -0.71250 -0.33750 -0.08750 0.00391 748 109 -0.58750 -0.46250 0.03750 0.00391 755 110 -0.46250 -0.58750 0.16250 0.00391 752 111 -0.33750 -0.71250 0.28750 0.00391 747 112 -0.21250 -0.83750 0.41250 0.00391 745 113 0.91250 0.03750 -0.46250 0.00391 741 114 0.03750 0.66250 0.66250 0.00195 740 115 0.16250 0.53750 0.78750 0.00391 740 116 -0.71250 -0.58750 -0.08750 0.00391 743 117 -0.58750 -0.71250 0.03750 0.00391 742 118 -0.46250 -0.83750 0.16250 0.00391 741 119 0.66250 0.03750 -0.71250 0.00391 737 120 0.78750 -0.08750 -0.58750 0.00391 744 121 0.16250 0.53750 0.53750 0.00195 757 122 0.28750 0.41250 0.66250 0.00391 749 123 0.41250 0.28750 0.78750 0.00391 746 124 -0.46250 -0.83750 -0.08750 0.00391 743 125 -0.33750 -0.96250 0.03750 0.00391 745 126 -0.21250 0.91250 0.16250 0.00391 748 127 0.03750 0.41250 0.41250 0.00195 752 128 0.16250 0.28750 0.53750 0.00391 754 129 0.28750 0.16250 0.66250 0.00391 751 130 0.41250 0.03750 0.78750 0.00391 746 131 -0.46250 0.91250 -0.08750 0.00391 743 132 -0.33750 0.78750 0.03750 0.00391 747 133 -0.08750 0.28750 0.28750 0.00195 759 134 0.03750 0.16250 0.41250 0.00391 754 135 0.16250 0.03750 0.53750 0.00391 748 136 0.28750 -0.08750 0.66250 0.00391 752 137 0.41250 -0.21250 0.78750 0.00391 742 138 -0.46250 0.66250 -0.08750 0.00391 750 139 -0.21250 0.16250 0.16250 0.00195 755 140 -0.08750 0.03750 0.28750 0.00391 755 141 0.03750 -0.08750 0.41250 0.00391 750 142 0.16250 -0.21250 0.53750 0.00391 751 143 0.28750 -0.33750 0.66250 0.00391 750 144 -0.58750 0.53750 -0.21250 0.00391 754 145 -0.33750 0.03750 0.03750 0.00195 755 146 -0.21250 -0.08750 0.16250 0.00391 754 147 -0.08750 -0.21250 0.28750 0.00391 755 148 0.03750 -0.33750 0.41250 0.00391 751 149 0.16250 -0.46250 0.53750 0.00391 755 150 -0.71250 0.41250 -0.33750 0.00391 752 151 -0.46250 -0.08750 -0.08750 0.00195 746 152 -0.33750 -0.21250 0.03750 0.00391 756 153 -0.21250 -0.33750 0.16250 0.00391 754 154 -0.08750 -0.46250 0.28750 0.00391 754 155 0.03750 -0.58750 0.41250 0.00391 755 156 0.16250 -0.71250 0.53750 0.00391 744 157 -0.58750 -0.21250 -0.21250 0.00195 752 158 -0.46250 -0.33750 -0.08750 0.00391 754 159 -0.33750 -0.46250 0.03750 0.00391 752 160 -0.21250 -0.58750 0.16250 0.00391 753 161 -0.08750 -0.71250 0.28750 0.00391 751 162 0.03750 -0.83750 0.41250 0.00391 745 163 -0.71250 -0.33750 -0.33750 0.00195 753 164 -0.58750 -0.46250 -0.21250 0.00391 753 165 -0.46250 -0.58750 -0.08750 0.00391 756 166 -0.33750 -0.71250 0.03750 0.00391 750 167 -0.21250 -0.83750 0.16250 0.00391 750 168 -0.08750 -0.96250 0.28750 0.00391 743 169 0.41250 0.53750 0.53750 0.00195 754 170 -0.46250 -0.58750 -0.33750 0.00391 753 171 -0.33750 -0.71250 -0.21250 0.00391 745 172 -0.21250 -0.83750 -0.08750 0.00391 746 173 -0.08750 -0.96250 0.03750 0.00391 749 174 0.28750 0.41250 0.41250 0.00195 756 175 0.41250 0.28750 0.53750 0.00391 752 176 0.53750 0.16250 0.66250 0.00391 749 177 0.66250 0.03750 0.78750 0.00391 742 178 -0.21250 0.91250 -0.08750 0.00391 747 179 0.16250 0.28750 0.28750 0.00195 756 180 0.28750 0.16250 0.41250 0.00391 756 181 0.41250 0.03750 0.53750 0.00391 755 182 0.53750 -0.08750 0.66250 0.00391 749 183 -0.33750 0.78750 -0.21250 0.00391 747 184 0.03750 0.16250 0.16250 0.00195 750 185 0.16250 0.03750 0.28750 0.00391 755 186 0.28750 -0.08750 0.41250 0.00391 754 187 0.41250 -0.21250 0.53750 0.00391 755 188 -0.46250 0.66250 -0.33750 0.00391 748 189 -0.08750 0.03750 0.03750 0.00195 737 190 0.03750 -0.08750 0.16250 0.00391 742 191 0.16250 -0.21250 0.28750 0.00391 751 192 0.28750 -0.33750 0.41250 0.00391 759 193 0.41250 -0.46250 0.53750 0.00391 756 194 -0.21250 -0.08750 -0.08750 0.00195 751 195 -0.08750 -0.21250 0.03750 0.00391 750 196 0.03750 -0.33750 0.16250 0.00391 758 197 0.16250 -0.46250 0.28750 0.00391 756 198 0.28750 -0.58750 0.41250 0.00391 750 199 -0.33750 -0.21250 -0.21250 0.00195 757 200 -0.21250 -0.33750 -0.08750 0.00391 755 201 -0.08750 -0.46250 0.03750 0.00391 746 202 0.03750 -0.58750 0.16250 0.00391 752 203 0.16250 -0.71250 0.28750 0.00391 750 204 -0.46250 -0.33750 -0.33750 0.00195 757 205 -0.33750 -0.46250 -0.21250 0.00391 754 206 -0.21250 -0.58750 -0.08750 0.00391 750 207 -0.08750 -0.71250 0.03750 0.00391 750 208 0.03750 -0.83750 0.16250 0.00391 749 209 -0.33750 -0.46250 -0.46250 0.00195 756 210 -0.21250 -0.58750 -0.33750 0.00391 754 211 -0.08750 -0.71250 -0.21250 0.00391 752 212 0.03750 -0.83750 -0.08750 0.00391 752 213 0.53750 0.41250 0.41250 0.00195 753 214 0.66250 0.28750 0.53750 0.00391 749 215 -0.21250 -0.83750 -0.33750 0.00391 743 216 -0.08750 -0.96250 -0.21250 0.00391 746 217 0.41250 0.28750 0.28750 0.00195 760 218 0.53750 0.16250 0.41250 0.00391 753 219 0.66250 0.03750 0.53750 0.00391 746 220 -0.21250 0.91250 -0.33750 0.00391 744 221 0.28750 0.16250 0.16250 0.00195 755 222 0.41250 0.03750 0.28750 0.00391 752 223 0.53750 -0.08750 0.41250 0.00391 755 224 0.66250 -0.21250 0.53750 0.00391 751 225 0.16250 0.03750 0.03750 0.00195 738 226 0.28750 -0.08750 0.16250 0.00391 754 227 0.41250 -0.21250 0.28750 0.00391 757 228 0.53750 -0.33750 0.41250 0.00391 752 229 0.03750 -0.08750 -0.08750 0.00195 737 230 0.16250 -0.21250 0.03750 0.00391 756 231 0.28750 -0.33750 0.16250 0.00391 754 232 0.41250 -0.46250 0.28750 0.00391 754 233 -0.08750 -0.21250 -0.21250 0.00195 754 234 0.03750 -0.33750 -0.08750 0.00391 756 235 0.16250 -0.46250 0.03750 0.00391 750 236 0.28750 -0.58750 0.16250 0.00391 751 237 -0.21250 -0.33750 -0.33750 0.00195 759 238 -0.08750 -0.46250 -0.21250 0.00391 756 239 0.03750 -0.58750 -0.08750 0.00391 742 240 0.16250 -0.71250 0.03750 0.00391 752 241 -0.08750 -0.46250 -0.46250 0.00195 747 242 0.03750 -0.58750 -0.33750 0.00391 752 243 0.16250 -0.71250 -0.21250 0.00391 754 244 -0.21250 -0.58750 -0.58750 0.00195 751 245 -0.08750 -0.71250 -0.46250 0.00391 747 246 0.03750 -0.83750 -0.33750 0.00391 746 247 0.66250 0.28750 0.28750 0.00195 751 248 0.78750 0.16250 0.41250 0.00391 741 249 0.91250 0.03750 0.53750 0.00391 742 250 0.53750 0.16250 0.16250 0.00195 748 251 0.66250 0.03750 0.28750 0.00391 753 252 0.78750 -0.08750 0.41250 0.00391 746 253 0.41250 0.03750 0.03750 0.00195 750 254 0.53750 -0.08750 0.16250 0.00391 749 255 0.66250 -0.21250 0.28750 0.00391 750 256 0.28750 -0.08750 -0.08750 0.00195 753 257 0.41250 -0.21250 0.03750 0.00391 755 258 0.53750 -0.33750 0.16250 0.00391 753 259 0.16250 -0.21250 -0.21250 0.00195 757 260 0.28750 -0.33750 -0.08750 0.00391 754 261 0.41250 -0.46250 0.03750 0.00391 753 262 0.03750 -0.33750 -0.33750 0.00195 753 263 0.16250 -0.46250 -0.21250 0.00391 756 264 0.28750 -0.58750 -0.08750 0.00391 752 265 0.16250 -0.46250 -0.46250 0.00195 753 266 0.28750 -0.58750 -0.33750 0.00391 755 267 0.03750 -0.58750 -0.58750 0.00195 748 268 0.16250 -0.71250 -0.46250 0.00391 748 269 0.91250 0.28750 0.28750 0.00195 740 270 0.03750 -0.83750 -0.58750 0.00391 742 271 0.78750 0.16250 0.16250 0.00195 751 272 0.91250 0.03750 0.28750 0.00391 745 273 0.66250 0.03750 0.03750 0.00195 753 274 0.78750 -0.08750 0.16250 0.00391 747 275 0.53750 -0.08750 -0.08750 0.00195 745 276 0.66250 -0.21250 0.03750 0.00391 753 277 0.41250 -0.21250 -0.21250 0.00195 757 278 0.53750 -0.33750 -0.08750 0.00391 754 279 0.28750 -0.33750 -0.33750 0.00195 758 280 0.41250 -0.46250 -0.21250 0.00391 754 281 0.41250 -0.46250 -0.46250 0.00195 761 282 0.28750 -0.58750 -0.58750 0.00195 751 283 -0.83750 0.28750 0.28750 0.00195 750 284 -0.96250 0.16250 0.16250 0.00195 747 285 0.91250 0.03750 0.03750 0.00195 747 286 0.78750 -0.08750 -0.08750 0.00195 752 287 0.66250 -0.21250 -0.21250 0.00195 754 288 0.53750 -0.33750 -0.33750 0.00195 754 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 21400/ 62772 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 21684/ 61684 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 1.25 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 22036/ 225560 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 22216/ 238220 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 33432/ 238456 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 41.91 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 57696/ 238476 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.17432654 A.U. (K) KINETIC ENERGY = 3.24785803 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -9.09183956 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.11169693 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.22954504 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.44255624 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.860E-01 2.154E-02 -7.174327 0.000E+00 25.35 2 2.087E-01 8.985E-03 -7.747069 -5.727E-01 25.67 3 8.140E-02 4.516E-03 -7.870776 -1.237E-01 25.65 4 4.365E-02 2.941E-03 -7.898022 -2.725E-02 25.90 5 1.743E-02 8.408E-04 -7.905974 -7.952E-03 25.92 6 8.229E-03 4.187E-04 -7.907468 -1.494E-03 26.20 7 3.890E-03 2.325E-04 -7.907735 -2.672E-04 26.24 8 1.369E-03 8.423E-05 -7.907804 -6.872E-05 26.23 9 8.685E-04 3.981E-05 -7.907816 -1.167E-05 26.41 10 5.092E-04 2.942E-05 -7.907818 -1.914E-06 26.87 ODIIS| Insufficient progress for K = 2; reset! 11 2.009E-04 1.349E-05 -7.907818 -5.754E-07 26.35 12 9.641E-05 5.488E-06 -7.907819 -1.459E-07 25.44 13 7.364E-05 4.717E-06 -7.907819 -1.401E-08 25.92 14 5.866E-05 3.363E-06 -7.907819 -9.274E-09 25.73 15 2.291E-05 1.451E-06 -7.907819 -6.436E-09 25.81 16 1.361E-05 9.244E-07 -7.907819 -8.752E-10 25.85 17 7.753E-06 4.193E-07 -7.907819 -2.124E-10 26.00 18 3.860E-06 2.071E-07 -7.907819 -4.811E-11 26.09 19 1.829E-06 1.064E-07 -7.907819 -1.238E-11 26.16 20 1.108E-06 5.814E-08 -7.907819 -2.936E-12 27.02 21 4.139E-07 2.653E-08 -7.907819 -6.253E-13 26.61 ODIIS| Insufficient progress for K = 2; reset! 22 1.898E-07 2.618E-08 -7.907819 -1.670E-13 26.46 23 1.348E-07 7.890E-09 -7.907819 -3.997E-14 25.28 24 1.100E-07 6.096E-09 -7.907819 1.243E-14 25.61 25 7.229E-08 5.119E-09 -7.907819 -1.954E-14 25.80 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 BOTTOM LEVEL -9.8701179 MINIMUM CB 2.2166212 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 -0.337500 0.537500 0.537500 0.001953 1 -7.4852516 2.000 2 -4.8262593 2.000 3 0.0239807 2.000 4 0.7692684 2.000 K POINT: 2 -0.212500 0.412500 0.662500 0.003906 1 -7.3784191 2.000 2 -4.3949946 2.000 3 -1.0787339 2.000 4 0.1344998 2.000 K POINT: 3 -0.087500 0.287500 0.787500 0.003906 1 -7.0114833 2.000 2 -4.2492049 2.000 3 -1.6066440 2.000 4 -0.7139297 2.000 K POINT: 4 0.037500 0.162500 0.912500 0.003906 1 -6.3463552 2.000 2 -5.0349899 2.000 3 -1.2435544 2.000 4 -0.9255094 2.000 K POINT: 5 0.162500 0.037500 -0.962500 0.003906 1 -5.9873757 2.000 2 -5.4194490 2.000 3 -1.2723839 2.000 4 -0.9604586 2.000 K POINT: 6 0.287500 -0.087500 -0.837500 0.003906 1 -6.7104076 2.000 2 -4.5605417 2.000 3 -1.7220557 2.000 4 -0.8545506 2.000 K POINT: 7 0.412500 -0.212500 -0.712500 0.003906 1 -7.1697069 2.000 2 -4.5272170 2.000 3 -1.3311730 2.000 4 -0.0754280 2.000 K POINT: 8 0.537500 -0.337500 -0.587500 0.003906 1 -7.4077965 2.000 2 -4.8666112 2.000 3 -0.1458293 2.000 4 0.6654957 2.000 K POINT: 9 -0.462500 0.412500 0.412500 0.001953 1 -7.8058525 2.000 2 -4.5684134 2.000 3 0.9050748 2.000 4 0.9213715 2.000 K POINT: 10 -0.337500 0.287500 0.537500 0.003906 1 -7.9608654 2.000 2 -4.0092108 2.000 3 0.1367422 2.000 4 0.5935627 2.000 K POINT: 11 -0.212500 0.162500 0.662500 0.003906 1 -7.7810154 2.000 2 -3.4793818 2.000 3 -0.9495376 2.000 4 -0.1308762 2.000 K POINT: 12 -0.087500 0.037500 0.787500 0.003906 1 -7.2450498 2.000 2 -3.9986648 2.000 3 -0.8289550 2.000 4 -0.6390835 2.000 K POINT: 13 0.037500 -0.087500 0.912500 0.003906 1 -6.3884017 2.000 2 -5.0388932 2.000 3 -1.0028002 2.000 4 -0.8055775 2.000 K POINT: 14 0.162500 -0.212500 -0.962500 0.003906 1 -6.0269815 2.000 2 -5.3090559 2.000 3 -1.9530754 2.000 4 -0.6041255 2.000 K POINT: 15 0.287500 -0.337500 -0.837500 0.003906 1 -6.7684861 2.000 2 -4.7564694 2.000 3 -1.9252828 2.000 4 -0.0764328 2.000 K POINT: 16 -0.587500 0.537500 0.287500 0.003906 1 -7.3779828 2.000 2 -4.7727925 2.000 3 -0.5161308 2.000 4 0.6043783 2.000 K POINT: 17 -0.587500 0.287500 0.287500 0.001953 1 -7.8523404 2.000 2 -3.9759915 2.000 3 -0.2527880 2.000 4 0.3510597 2.000 K POINT: 18 -0.462500 0.162500 0.412500 0.003906 1 -8.2172608 2.000 2 -3.3873807 2.000 3 -0.5128845 2.000 4 1.0668826 2.000 K POINT: 19 -0.337500 0.037500 0.537500 0.003906 1 -8.2168848 2.000 2 -2.8667070 2.000 3 -1.1412054 2.000 4 0.6308953 2.000 K POINT: 20 -0.212500 -0.087500 0.662500 0.003906 1 -7.8406364 2.000 2 -3.2614123 2.000 3 -0.9662525 2.000 4 -0.2415675 2.000 K POINT: 21 -0.087500 -0.212500 0.787500 0.003906 1 -7.1157403 2.000 2 -4.1321343 2.000 3 -1.3816979 2.000 4 -0.6331703 2.000 K POINT: 22 0.037500 -0.337500 0.912500 0.003906 1 -6.1791096 2.000 2 -5.0540567 2.000 3 -1.8038526 2.000 4 -1.3239232 2.000 K POINT: 23 -0.837500 0.537500 0.037500 0.003906 1 -6.2985609 2.000 2 -4.9211470 2.000 3 -2.2236414 2.000 4 -0.9799592 2.000 K POINT: 24 -0.712500 0.412500 0.162500 0.003906 1 -7.1708130 2.000 2 -4.3787098 2.000 3 -1.5263277 2.000 4 -0.2095826 2.000 K POINT: 25 -0.712500 0.162500 0.162500 0.001953 1 -7.5663794 2.000 2 -3.6430856 2.000 3 -1.1374740 2.000 4 -0.3019534 2.000 K POINT: 26 -0.587500 0.037500 0.287500 0.003906 1 -8.1066784 2.000 2 -2.9388493 2.000 3 -1.0827780 2.000 4 0.2221186 2.000 K POINT: 27 -0.462500 -0.087500 0.412500 0.003906 1 -8.2784644 2.000 2 -3.0072794 2.000 3 -0.9786238 2.000 4 1.0785470 2.000 K POINT: 28 -0.337500 -0.212500 0.537500 0.003906 1 -8.0752931 2.000 2 -3.6376008 2.000 3 -0.2636532 2.000 4 0.6105869 2.000 K POINT: 29 -0.212500 -0.337500 0.662500 0.003906 1 -7.5228881 2.000 2 -4.1401965 2.000 3 -0.9861758 2.000 4 0.0688337 2.000 K POINT: 30 -0.087500 -0.462500 0.787500 0.003906 1 -6.7007803 2.000 2 -4.6049269 2.000 3 -2.0380468 2.000 4 -0.7251783 2.000 K POINT: 31 -0.962500 0.412500 -0.087500 0.003906 1 -5.9648713 2.000 2 -5.2271285 2.000 3 -2.0871541 2.000 4 -1.3137253 2.000 K POINT: 32 -0.837500 0.287500 0.037500 0.003906 1 -6.7129887 2.000 2 -4.5354266 2.000 3 -1.6096887 2.000 4 -1.0289132 2.000 K POINT: 33 -0.837500 0.037500 0.037500 0.001953 1 -6.9323299 2.000 2 -4.4130085 2.000 3 -0.7954176 2.000 4 -0.7092683 2.000 K POINT: 34 -0.712500 -0.087500 0.162500 0.003906 1 -7.6247951 2.000 2 -3.5005134 2.000 3 -0.9942853 2.000 4 -0.4136336 2.000 K POINT: 35 -0.587500 -0.212500 0.287500 0.003906 1 -7.9660008 2.000 2 -3.6251097 2.000 3 -0.4576338 2.000 4 0.2750834 2.000 K POINT: 36 -0.462500 -0.337500 0.412500 0.003906 1 -7.9528663 2.000 2 -4.2734708 2.000 3 0.6319329 2.000 4 0.9852396 2.000 K POINT: 37 -0.337500 -0.462500 0.537500 0.003906 1 -7.6246141 2.000 2 -4.6762291 2.000 3 0.2170524 2.000 4 0.8161247 2.000 K POINT: 38 -0.212500 -0.587500 0.662500 0.003906 1 -7.0624791 2.000 2 -4.7402901 2.000 3 -1.4156756 2.000 4 0.2146704 2.000 K POINT: 39 0.912500 0.287500 -0.212500 0.003906 1 -6.3511170 2.000 2 -4.9725407 2.000 3 -2.1773781 2.000 4 -0.4262805 2.000 K POINT: 40 -0.962500 0.162500 -0.087500 0.003906 1 -5.9913561 2.000 2 -5.4038266 2.000 3 -1.4862182 2.000 4 -0.7901922 2.000 K POINT: 41 -0.962500 -0.087500 -0.087500 0.001953 1 -6.0114074 2.000 2 -5.4297458 2.000 3 -1.2064727 2.000 4 -0.7691624 2.000 K POINT: 42 -0.837500 -0.212500 0.037500 0.003906 1 -6.8106314 2.000 2 -4.4724305 2.000 3 -1.3381623 2.000 4 -0.9082967 2.000 K POINT: 43 -0.712500 -0.337500 0.162500 0.003906 1 -7.3124529 2.000 2 -4.1551346 2.000 3 -1.4009544 2.000 4 -0.2392748 2.000 K POINT: 44 -0.587500 -0.462500 0.287500 0.003906 1 -7.5172851 2.000 2 -4.6225229 2.000 3 -0.3439502 2.000 4 0.6126061 2.000 K POINT: 45 -0.462500 -0.587500 0.412500 0.003906 1 -7.4887542 2.000 2 -4.9100407 2.000 3 0.3620917 2.000 4 0.7681544 2.000 K POINT: 46 0.662500 0.287500 -0.462500 0.003906 1 -7.2958327 2.000 2 -4.7426557 2.000 3 -0.7323668 2.000 4 0.3358649 2.000 K POINT: 47 0.787500 0.162500 -0.337500 0.003906 1 -6.9234771 2.000 2 -4.4719941 2.000 3 -1.7410270 2.000 4 -0.4817594 2.000 K POINT: 48 0.912500 0.037500 -0.212500 0.003906 1 -6.3063216 2.000 2 -5.0341291 2.000 3 -1.4158562 2.000 4 -1.0420238 2.000 K POINT: 49 0.912500 -0.212500 -0.212500 0.001953 1 -6.3170740 2.000 2 -5.0101953 2.000 3 -2.0381468 2.000 4 -0.4715074 2.000 K POINT: 50 -0.962500 -0.337500 -0.087500 0.003906 1 -5.9511637 2.000 2 -5.2911355 2.000 3 -1.9938559 2.000 4 -1.1567793 2.000 K POINT: 51 -0.837500 -0.462500 0.037500 0.003906 1 -6.4245901 2.000 2 -4.7864048 2.000 3 -2.1120547 2.000 4 -1.0743112 2.000 K POINT: 52 -0.712500 -0.587500 0.162500 0.003906 1 -6.8557263 2.000 2 -4.7238387 2.000 3 -1.8370621 2.000 4 -0.0688244 2.000 K POINT: 53 0.412500 0.287500 -0.712500 0.003906 1 -7.1870387 2.000 2 -4.7123449 2.000 3 -1.0505622 2.000 4 0.1688619 2.000 K POINT: 54 0.537500 0.162500 -0.587500 0.003906 1 -7.3645577 2.000 2 -4.3708347 2.000 3 -1.4204939 2.000 4 0.4847176 2.000 K POINT: 55 0.662500 0.037500 -0.462500 0.003906 1 -7.2931170 2.000 2 -4.0131430 2.000 3 -1.9728727 2.000 4 -0.0032865 2.000 K POINT: 56 0.787500 -0.087500 -0.337500 0.003906 1 -6.9294884 2.000 2 -4.3436261 2.000 3 -1.7443419 2.000 4 -0.7514724 2.000 K POINT: 57 0.787500 -0.337500 -0.337500 0.001953 1 -6.9778201 2.000 2 -4.7409002 2.000 3 -1.5552484 2.000 4 0.1198735 2.000 K POINT: 58 -0.087500 0.537500 0.787500 0.003906 1 -6.5659420 2.000 2 -4.7511370 2.000 3 -2.1612701 2.000 4 -0.6338911 2.000 K POINT: 59 0.037500 0.412500 0.912500 0.003906 1 -6.0974404 2.000 2 -5.0888470 2.000 3 -1.9731339 2.000 4 -1.4184178 2.000 K POINT: 60 0.162500 0.287500 -0.962500 0.003906 1 -6.0770222 2.000 2 -5.2159963 2.000 3 -2.1409517 2.000 4 -0.6644913 2.000 K POINT: 61 0.287500 0.162500 -0.837500 0.003906 1 -6.7065061 2.000 2 -4.6269017 2.000 3 -1.8730946 2.000 4 -0.5393948 2.000 K POINT: 62 0.412500 0.037500 -0.712500 0.003906 1 -7.1818813 2.000 2 -4.0790241 2.000 3 -1.8945689 2.000 4 -0.3909950 2.000 K POINT: 63 0.537500 -0.087500 -0.587500 0.003906 1 -7.3728431 2.000 2 -4.1012939 2.000 3 -1.8548537 2.000 4 0.4418154 2.000 K POINT: 64 0.662500 -0.212500 -0.462500 0.003906 1 -7.2798465 2.000 2 -4.5357814 2.000 3 -1.1651289 2.000 4 0.1776454 2.000 K POINT: 65 -0.087500 0.537500 0.537500 0.001953 1 -7.5631464 2.000 2 -3.9084648 2.000 3 -1.7119036 2.000 4 0.6044705 2.000 K POINT: 66 0.037500 0.412500 0.662500 0.003906 1 -7.4336311 2.000 2 -3.8342151 2.000 3 -1.8031752 2.000 4 -0.0702383 2.000 K POINT: 67 0.162500 0.287500 0.787500 0.003906 1 -6.9879616 2.000 2 -4.3714348 2.000 3 -1.6817614 2.000 4 -0.4433964 2.000 K POINT: 68 0.287500 0.162500 0.912500 0.003906 1 -6.2966797 2.000 2 -5.0066290 2.000 3 -2.0728121 2.000 4 -0.6335060 2.000 K POINT: 69 0.412500 0.037500 -0.962500 0.003906 1 -5.8355678 2.000 2 -5.3403961 2.000 3 -1.9355803 2.000 4 -1.5556514 2.000 K POINT: 70 0.537500 -0.087500 -0.837500 0.003906 1 -6.3783844 2.000 2 -4.8838390 2.000 3 -2.1601549 2.000 4 -0.9160508 2.000 K POINT: 71 -0.337500 0.787500 0.287500 0.003906 1 -6.9447988 2.000 2 -4.6928135 2.000 3 -1.6322718 2.000 4 -0.0090243 2.000 K POINT: 72 -0.212500 0.412500 0.412500 0.001953 1 -8.3217639 2.000 2 -3.4231129 2.000 3 0.0437182 2.000 4 1.1821694 2.000 K POINT: 73 -0.087500 0.287500 0.537500 0.003906 1 -8.3144760 2.000 2 -2.7906133 2.000 3 -0.7486470 2.000 4 0.5316446 2.000 K POINT: 74 0.037500 0.162500 0.662500 0.003906 1 -7.9280228 2.000 2 -3.0557102 2.000 3 -0.7679508 2.000 4 -0.3148358 2.000 K POINT: 75 0.162500 0.037500 0.787500 0.003906 1 -7.1871088 2.000 2 -4.0470007 2.000 3 -1.0726371 2.000 4 -0.7130588 2.000 K POINT: 76 0.287500 -0.087500 0.912500 0.003906 1 -6.2479741 2.000 2 -5.0335861 2.000 3 -1.8432184 2.000 4 -0.9918536 2.000 K 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0.537500 -0.337500 0.412500 0.003906 1 -7.7246219 2.000 2 -4.5244576 2.000 3 0.3031772 2.000 4 0.7596304 2.000 K POINT: 229 0.037500 -0.087500 -0.087500 0.001953 1 -9.8427964 2.000 2 1.5476222 2.000 3 2.0261611 2.000 4 2.2166212 2.000 K POINT: 230 0.162500 -0.212500 0.037500 0.003906 1 -9.5988442 2.000 2 0.2276341 2.000 3 1.1895710 2.000 4 2.0204967 2.000 K POINT: 231 0.287500 -0.337500 0.162500 0.003906 1 -8.9643914 2.000 2 -2.0496567 2.000 3 0.5998924 2.000 4 1.5044121 2.000 K POINT: 232 0.412500 -0.462500 0.287500 0.003906 1 -8.0427741 2.000 2 -4.0415395 2.000 3 0.3403592 2.000 4 1.0187471 2.000 K POINT: 233 -0.087500 -0.212500 -0.212500 0.001953 1 -9.4913124 2.000 2 -0.3466455 2.000 3 1.1528407 2.000 4 1.9414650 2.000 K POINT: 234 0.037500 -0.337500 -0.087500 0.003906 1 -9.3811508 2.000 2 -0.2269228 2.000 3 0.8472608 2.000 4 1.1433156 2.000 K POINT: 235 0.162500 -0.462500 0.037500 0.003906 1 -8.8732942 2.000 2 -1.5426553 2.000 3 -0.0314521 2.000 4 0.6852219 2.000 K POINT: 236 0.287500 -0.587500 0.162500 0.003906 1 -8.0251428 2.000 2 -3.3884597 2.000 3 -0.6545616 2.000 4 0.2498252 2.000 K POINT: 237 -0.212500 -0.337500 -0.337500 0.001953 1 -8.7629524 2.000 2 -2.6379492 2.000 3 0.6740899 2.000 4 1.3998286 2.000 K POINT: 238 -0.087500 -0.462500 -0.212500 0.003906 1 -8.7728273 2.000 2 -1.9634153 2.000 3 -0.0885657 2.000 4 0.7889927 2.000 K POINT: 239 0.037500 -0.587500 -0.087500 0.003906 1 -8.3898460 2.000 2 -2.2809213 2.000 3 -0.2614655 2.000 4 -0.0779896 2.000 K POINT: 240 0.162500 -0.712500 0.037500 0.003906 1 -7.6446052 2.000 2 -3.4499338 2.000 3 -0.9051758 2.000 4 -0.4968427 2.000 K POINT: 241 -0.087500 -0.462500 -0.462500 0.001953 1 -8.1099076 2.000 2 -3.2505557 2.000 3 -1.1825521 2.000 4 0.9904320 2.000 K POINT: 242 0.037500 -0.587500 -0.337500 0.003906 1 -7.9909520 2.000 2 -3.1474065 2.000 3 -1.3059928 2.000 4 0.3072151 2.000 K POINT: 243 0.162500 -0.712500 -0.212500 0.003906 1 -7.5091111 2.000 2 -3.7729677 2.000 3 -1.2190886 2.000 4 -0.2627580 2.000 K POINT: 244 -0.212500 -0.587500 -0.587500 0.001953 1 -7.2345544 2.000 2 -4.6559929 2.000 3 -1.2142053 2.000 4 0.4444099 2.000 K POINT: 245 -0.087500 -0.712500 -0.462500 0.003906 1 -7.0568324 2.000 2 -4.3194724 2.000 3 -1.9265492 2.000 4 -0.2858847 2.000 K POINT: 246 0.037500 -0.837500 -0.337500 0.003906 1 -6.6368060 2.000 2 -4.5932134 2.000 3 -1.7787796 2.000 4 -1.0816051 2.000 K POINT: 247 0.662500 0.287500 0.287500 0.001953 1 -7.5202388 2.000 2 -4.2464769 2.000 3 -0.8205812 2.000 4 0.1633203 2.000 K POINT: 248 0.787500 0.162500 0.412500 0.003906 1 -6.8275634 2.000 2 -4.6121400 2.000 3 -1.8100819 2.000 4 -0.5279795 2.000 K POINT: 249 0.912500 0.037500 0.537500 0.003906 1 -5.9893465 2.000 2 -5.1829365 2.000 3 -2.1003985 2.000 4 -1.3877043 2.000 K POINT: 250 0.537500 0.162500 0.162500 0.001953 1 -8.4596580 2.000 2 -2.5294360 2.000 3 -0.1301056 2.000 4 0.2130834 2.000 K POINT: 251 0.662500 0.037500 0.287500 0.003906 1 -7.7291854 2.000 2 -3.4017758 2.000 3 -1.2994128 2.000 4 -0.2294446 2.000 K POINT: 252 0.787500 -0.087500 0.412500 0.003906 1 -6.7941130 2.000 2 -4.4994154 2.000 3 -1.9308532 2.000 4 -0.7576169 2.000 K POINT: 253 0.412500 0.037500 0.037500 0.001953 1 -9.1640309 2.000 2 -0.6576657 2.000 3 0.5935265 2.000 4 0.5943430 2.000 K POINT: 254 0.537500 -0.087500 0.162500 0.003906 1 -8.5312054 2.000 2 -2.2237470 2.000 3 -0.2510731 2.000 4 0.2338901 2.000 K POINT: 255 0.662500 -0.212500 0.287500 0.003906 1 -7.6108708 2.000 2 -3.9511961 2.000 3 -0.9539297 2.000 4 0.0242744 2.000 K POINT: 256 0.287500 -0.087500 -0.087500 0.001953 1 -9.4899718 2.000 2 -0.0759720 2.000 3 1.2150688 2.000 4 1.3999226 2.000 K POINT: 257 0.412500 -0.212500 0.037500 0.003906 1 -8.9828207 2.000 2 -1.4532550 2.000 3 -0.0374553 2.000 4 1.1416854 2.000 K POINT: 258 0.537500 -0.337500 0.162500 0.003906 1 -8.1347372 2.000 2 -3.3810999 2.000 3 -0.5579464 2.000 4 0.6210656 2.000 K POINT: 259 0.162500 -0.212500 -0.212500 0.001953 1 -9.4116475 2.000 2 -0.8066047 2.000 3 1.4610230 2.000 4 1.7405465 2.000 K POINT: 260 0.287500 -0.337500 -0.087500 0.003906 1 -9.0399960 2.000 2 -1.6198067 2.000 3 0.1683949 2.000 4 1.6153171 2.000 K POINT: 261 0.412500 -0.462500 0.037500 0.003906 1 -8.2993588 2.000 2 -2.8275973 2.000 3 -1.1887396 2.000 4 1.0818154 2.000 K POINT: 262 0.037500 -0.337500 -0.337500 0.001953 1 -8.9346217 2.000 2 -1.7086981 2.000 3 -0.2953086 2.000 4 1.5947250 2.000 K POINT: 263 0.162500 -0.462500 -0.212500 0.003906 1 -8.6996699 2.000 2 -2.3410859 2.000 3 0.2698762 2.000 4 0.6606814 2.000 K POINT: 264 0.287500 -0.587500 -0.087500 0.003906 1 -8.0859927 2.000 2 -3.0744121 2.000 3 -0.9495104 2.000 4 0.2288356 2.000 K POINT: 265 0.162500 -0.462500 -0.462500 0.001953 1 -8.0544680 2.000 2 -3.6179087 2.000 3 -0.7147084 2.000 4 0.9928169 2.000 K POINT: 266 0.287500 -0.587500 -0.337500 0.003906 1 -7.7634939 2.000 2 -4.1925392 2.000 3 -0.2086279 2.000 4 0.4338264 2.000 K POINT: 267 0.037500 -0.587500 -0.587500 0.001953 1 -7.1934309 2.000 2 -4.1688427 2.000 3 -2.1557544 2.000 4 0.3350688 2.000 K POINT: 268 0.162500 -0.712500 -0.462500 0.003906 1 -7.0732676 2.000 2 -4.5092203 2.000 3 -1.6184993 2.000 4 -0.1714400 2.000 K POINT: 269 0.912500 0.287500 0.287500 0.001953 1 -6.4683402 2.000 2 -4.8888950 2.000 3 -2.2550507 2.000 4 -0.2107239 2.000 K POINT: 270 0.037500 -0.837500 -0.587500 0.003906 1 -6.2221097 2.000 2 -5.0120079 2.000 3 -2.2516087 2.000 4 -0.8916997 2.000 K POINT: 271 0.787500 0.162500 0.162500 0.001953 1 -7.1213518 2.000 2 -4.1537819 2.000 3 -1.4376655 2.000 4 -0.4531528 2.000 K POINT: 272 0.912500 0.037500 0.287500 0.003906 1 -6.2330777 2.000 2 -5.0410816 2.000 3 -1.6611202 2.000 4 -1.2227971 2.000 K POINT: 273 0.662500 0.037500 0.037500 0.001953 1 -8.0181252 2.000 2 -2.8819945 2.000 3 -0.4085274 2.000 4 -0.3411814 2.000 K POINT: 274 0.787500 -0.087500 0.162500 0.003906 1 -7.1701187 2.000 2 -4.0736913 2.000 3 -1.2209092 2.000 4 -0.5890205 2.000 K POINT: 275 0.537500 -0.087500 -0.087500 0.001953 1 -8.6043458 2.000 2 -1.9595245 2.000 3 -0.0687470 2.000 4 0.1073476 2.000 K POINT: 276 0.662500 -0.212500 0.037500 0.003906 1 -7.8609603 2.000 2 -3.1778119 2.000 3 -0.9742049 2.000 4 -0.2910573 2.000 K POINT: 277 0.412500 -0.212500 -0.212500 0.001953 1 -8.8078552 2.000 2 -2.3392988 2.000 3 0.7704564 2.000 4 0.8210171 2.000 K POINT: 278 0.537500 -0.337500 -0.087500 0.003906 1 -8.1961337 2.000 2 -3.0275091 2.000 3 -0.9612040 2.000 4 0.6290044 2.000 K POINT: 279 0.287500 -0.337500 -0.337500 0.001953 1 -8.6178939 2.000 2 -3.0718655 2.000 3 1.0255203 2.000 4 1.2468864 2.000 K POINT: 280 0.412500 -0.462500 -0.212500 0.003906 1 -8.1574481 2.000 2 -3.6565178 2.000 3 -0.1666005 2.000 4 1.0527872 2.000 K POINT: 281 0.412500 -0.462500 -0.462500 0.001953 1 -7.7056077 2.000 2 -4.7217626 2.000 3 0.8414150 2.000 4 0.9514162 2.000 K POINT: 282 0.287500 -0.587500 -0.587500 0.001953 1 -7.3003669 2.000 2 -4.8164979 2.000 3 -0.6519318 2.000 4 0.5318329 2.000 K POINT: 283 -0.837500 0.287500 0.287500 0.001953 1 -6.7333950 2.000 2 -4.7404493 2.000 3 -1.9524751 2.000 4 -0.1430060 2.000 K POINT: 284 -0.962500 0.162500 0.162500 0.001953 1 -6.0070144 2.000 2 -5.3566358 2.000 3 -1.7847993 2.000 4 -0.6315027 2.000 K POINT: 285 0.912500 0.037500 0.037500 0.001953 1 -6.4025912 2.000 2 -5.0406681 2.000 3 -0.8786886 2.000 4 -0.7889480 2.000 K POINT: 286 0.787500 -0.087500 -0.087500 0.001953 1 -7.2262209 2.000 2 -4.0170544 2.000 3 -0.9761778 2.000 4 -0.5851964 2.000 K POINT: 287 0.662500 -0.212500 -0.212500 0.001953 1 -7.7228480 2.000 2 -3.6610521 2.000 3 -0.9423498 2.000 4 -0.0591372 2.000 K POINT: 288 0.537500 -0.337500 -0.337500 0.001953 1 -7.8713729 2.000 2 -4.2350480 2.000 3 0.3047625 2.000 4 0.6180918 2.000 >>>>> BAND ENERGY -0.8781478 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 199676/ 239480 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 1.582E-03 -1.592E-03 -1.570E-03 2 Si -2.5658 2.5658 2.5658 -1.582E-03 1.592E-03 1.570E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.22865E-08 NORM = 5.11879E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 1.59234E-03 NORM = 1.58129E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.90781855 A.U. (K) KINETIC ENERGY = 3.00899725 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.81171631 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.05984493 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.22175765 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.38670207 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 14353920 GDE 3588480 C0 2866184 EIGKR 1433088 HGKP 861984 HGKM 861984 TWNL 358272 MASKGW 239616 DIISM 115200 WORK 100400 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 25259301 = 202.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 63360 209.69 223.74 FFT-G/S 191232 184.05 196.14 S_FWFFT 32256 102.45 112.77 VPSI 8064 92.15 103.87 RHOOFR_C 27 87.10 92.79 ODIIS 7200 21.23 27.54 FNONLOC 8064 5.13 5.56 K_FORCES 26 3.71 3.94 RGS_C 7488 3.58 3.90 RNLSM1 8064 3.08 3.28 ---------------------------------------------------------------- TOTAL TIME 712.17 773.55 **************************************************************** CPU TIME : 0 HOURS 11 MINUTES 59.24 SECONDS ELAPSED TIME : 0 HOURS 13 MINUTES 1.34 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:24:34 2005