1 2 +---------------------------------------------------+ 3 | | 4 | WANNIER90 | 5 | | 6 +---------------------------------------------------+ 7 | | 8 | Welcome to the Maximally-Localized | 9 | Generalized Wannier Functions code | 10 | http://www.wannier.org | 11 | | 12 | Authors: | 13 | Arash A. Mostofi (MIT) | 14 | Jonathan R. Yates (LBNL and UC Berkeley) | 15 | | 16 | | 17 | Please cite | 18 | | 19 | [ref] A. A. Mostofi, J. R. Yates, | 20 | N. Marzari, I. Souza and D. Vanderbilt, | 21 | http://www.wannier.org/ | 22 | | 23 | in any publications arising from the use of | 24 | this code. | 25 | | 26 | | 27 | Wannier90 is based on routines written by | 28 | Nicola Marzari, Ivo Souza and David Vanderbilt. | 29 | For the method please cite | 30 | | 31 | [ref] "Maximally Localized Generalised Wannier | 32 | Functions for Composite Energy Bands" | 33 | N. Marzari and D. Vanderbilt | 34 | Phys. Rev. B 56 12847 (1997) | 35 | | 36 | [ref] "Maximally Localized Wannier Functions | 37 | for Entangled Energy Bands" | 38 | I. Souza, N. Marzari and D. Vanderbilt | 39 | Phys. Rev. B 65 035109 (2001) | 40 | | 41 | | 42 | Copyright (c) 1997-2006 J. Yates, A. Mostofi, | 43 | N. Marzari, I. Souza, D. Vanderbilt | 44 | | 45 | Release: 1.0.1 17th May 2006 | 46 | | 47 | This program is free software; you can | 48 | redistribute it and/or modify it under the terms | 49 | of the GNU General Public License as published by | 50 | the Free Software Foundation; either version 2 of | 51 | the License, or (at your option) any later version| 52 | | 53 | This program is distributed in the hope that it | 54 | will be useful, but WITHOUT ANY WARRANTY; without | 55 | even the implied warranty of MERCHANTABILITY or | 56 | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | 57 | General Public License for more details. | 58 | | 59 | You should have received a copy of the GNU General| 60 | Public License along with this program; if not, | 61 | write to the Free Software Foundation, Inc., | 62 | 675 Mass Ave, Cambridge, MA 02139, USA. | 63 | | 64 +---------------------------------------------------+ 65 | Execution started on 9Oct2006 at 15:37:15 | 66 +---------------------------------------------------+ 67 68 Wannier90 is running in LIBRARY MODE 69 70 Setting up k-point neighbours... 71 72 Ignoring <mp_grid> in input file 73 Ignoring <unit_cell_cart> in input file 74 Ignoring <kpoints> in input file 75 Ignoring <atoms_frac> in input file 76 77 ------ 78 SYSTEM 79 ------ 80 81 Lattice Vectors (Ang) 82 a_1 -1.613990 0.000000 1.613990 83 a_2 0.000000 1.613990 1.613990 84 a_3 -1.613990 1.613990 0.000000 85 86 Unit Cell Volume: 8.40878 (Ang^3) 87 88 Reciprocal-Space Vectors (Ang^-1) 89 b_1 -1.946475 -1.946475 1.946475 90 b_2 1.946475 1.946475 1.946475 91 b_3 -1.946475 1.946475 -1.946475 92 93 No atom positions specified 94 95 ------------ 96 K-POINT GRID 97 ------------ 98 99 Grid size = 4 x 4 x 4 Total points = 64 100 101 102 *---------------------------------- MAIN ------------------------------------* 103 | Number of Wannier Functions : 4 | 104 | Number of input Bloch states : 4 | 105 | Output verbosity (1=low, 5=high) : 1 | 106 | Length Unit : Ang | 107 | Post-processing setup (write *.nnkp) : F | 108 *----------------------------------------------------------------------------* 109 *------------------------------- WANNIERISE ---------------------------------* 110 | Total number of iterations : 20 | 111 | Number of CG steps before reset : 5 | 112 | Trial step length for line search : 2.000 | 113 | Iterations between writing output : 1 | 114 | Iterations between backing up to disk : 100 | 115 | Write r^2_nm to file : F | 116 | Use guiding centre to control phases : F | 117 *----------------------------------------------------------------------------* 118 Time to read parameters 0.000 (sec) 119 120 *---------------------------------- K-MESH ----------------------------------* 121 +----------------------------------------------------------------------------+ 122 | Distance to Nearest-Neighbour Shells | 123 | ------------------------------------ | 124 | Shell Distance (Ang^-1) Multiplicity | 125 | ----- ----------------- ------------ | 126 | 1 0.842849 8 | 127 | 2 0.973238 6 | 128 | 3 1.376366 12 | 129 | 4 1.613932 24 | 130 | 5 1.685697 8 | 131 | 6 1.946475 6 | 132 | 7 2.121122 24 | 133 | 8 2.176226 24 | 134 | 9 2.383936 24 | 135 | 10 2.528546 32 | 136 | 11 2.752732 12 | 137 | 12 2.878876 48 | 138 +----------------------------------------------------------------------------+ 139 | The b-vectors are chosen automatically | 140 | The following shells are used: 1 | 141 +----------------------------------------------------------------------------+ 142 | Shell # Nearest-Neighbours | 143 | ----- -------------------- | 144 | 1 8 | 145 +----------------------------------------------------------------------------+ 146 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | 147 +----------------------------------------------------------------------------+ 148 | b_k Vectors (Ang^-1) and Weights (Ang^2) | 149 | ---------------------------------------- | 150 | No. b_k(x) b_k(y) b_k(z) w_b | 151 | --- -------------------------------- -------- | 152 | 1 0.486619 0.486619 0.486619 0.527876 | 153 | 2 -0.486619 -0.486619 0.486619 0.527876 | 154 | 3 -0.486619 0.486619 -0.486619 0.527876 | 155 | 4 -0.486619 0.486619 0.486619 0.527876 | 156 | 5 0.486619 -0.486619 0.486619 0.527876 | 157 | 6 -0.486619 -0.486619 -0.486619 0.527876 | 158 | 7 0.486619 0.486619 -0.486619 0.527876 | 159 | 8 0.486619 -0.486619 -0.486619 0.527876 | 160 +----------------------------------------------------------------------------+ 161 | b_k Directions (Ang^-1) | 162 | ----------------------- | 163 | No. x y z | 164 | --- -------------------------------- | 165 | 1 0.486619 0.486619 0.486619 | 166 | 2 -0.486619 -0.486619 0.486619 | 167 | 3 -0.486619 0.486619 -0.486619 | 168 | 4 -0.486619 0.486619 0.486619 | 169 +----------------------------------------------------------------------------+ 170 171 Time to write kmesh 0.048 (sec) 172 173 Finished setting up k-point neighbours. 174 175 Returning to pw2wannier90. 176 177 Wannier90: Disentanglement - Localisation - Plotting 178 179 Ignoring <mp_grid> in input file 180 Ignoring <unit_cell_cart> in input file 181 Ignoring <kpoints> in input file 182 Ignoring <atoms_frac> in input file 183 184 ------ 185 SYSTEM 186 ------ 187 188 Lattice Vectors (Ang) 189 a_1 -1.613990 0.000000 1.613990 190 a_2 0.000000 1.613990 1.613990 191 a_3 -1.613990 1.613990 0.000000 192 193 Unit Cell Volume: 8.40878 (Ang^3) 194 195 Reciprocal-Space Vectors (Ang^-1) 196 b_1 -1.946475 -1.946475 1.946475 197 b_2 1.946475 1.946475 1.946475 198 b_3 -1.946475 1.946475 -1.946475 199 200 No atom positions specified 201 202 ------------ 203 K-POINT GRID 204 ------------ 205 206 Grid size = 4 x 4 x 4 Total points = 64 207 208 209 *---------------------------------- MAIN ------------------------------------* 210 | Number of Wannier Functions : 4 | 211 | Number of input Bloch states : 4 | 212 | Output verbosity (1=low, 5=high) : 1 | 213 | Length Unit : Ang | 214 | Post-processing setup (write *.nnkp) : F | 215 *----------------------------------------------------------------------------* 216 *------------------------------- WANNIERISE ---------------------------------* 217 | Total number of iterations : 20 | 218 | Number of CG steps before reset : 5 | 219 | Trial step length for line search : 2.000 | 220 | Iterations between writing output : 1 | 221 | Iterations between backing up to disk : 100 | 222 | Write r^2_nm to file : F | 223 | Use guiding centre to control phases : F | 224 *----------------------------------------------------------------------------* 225 Time to read parameters 0.000 (sec) 226 227 *---------------------------------- K-MESH ----------------------------------* 228 +----------------------------------------------------------------------------+ 229 | Distance to Nearest-Neighbour Shells | 230 | ------------------------------------ | 231 | Shell Distance (Ang^-1) Multiplicity | 232 | ----- ----------------- ------------ | 233 | 1 0.842849 8 | 234 | 2 0.973238 6 | 235 | 3 1.376366 12 | 236 | 4 1.613932 24 | 237 | 5 1.685697 8 | 238 | 6 1.946475 6 | 239 | 7 2.121122 24 | 240 | 8 2.176226 24 | 241 | 9 2.383936 24 | 242 | 10 2.528546 32 | 243 | 11 2.752732 12 | 244 | 12 2.878876 48 | 245 +----------------------------------------------------------------------------+ 246 | The b-vectors are chosen automatically | 247 | The following shells are used: 1 | 248 +----------------------------------------------------------------------------+ 249 | Shell # Nearest-Neighbours | 250 | ----- -------------------- | 251 | 1 8 | 252 +----------------------------------------------------------------------------+ 253 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | 254 +----------------------------------------------------------------------------+ 255 | b_k Vectors (Ang^-1) and Weights (Ang^2) | 256 | ---------------------------------------- | 257 | No. b_k(x) b_k(y) b_k(z) w_b | 258 | --- -------------------------------- -------- | 259 | 1 0.486619 0.486619 0.486619 0.527876 | 260 | 2 -0.486619 -0.486619 0.486619 0.527876 | 261 | 3 -0.486619 0.486619 -0.486619 0.527876 | 262 | 4 -0.486619 0.486619 0.486619 0.527876 | 263 | 5 0.486619 -0.486619 0.486619 0.527876 | 264 | 6 -0.486619 -0.486619 -0.486619 0.527876 | 265 | 7 0.486619 0.486619 -0.486619 0.527876 | 266 | 8 0.486619 -0.486619 -0.486619 0.527876 | 267 +----------------------------------------------------------------------------+ 268 | b_k Directions (Ang^-1) | 269 | ----------------------- | 270 | No. x y z | 271 | --- -------------------------------- | 272 | 1 0.486619 0.486619 0.486619 | 273 | 2 -0.486619 -0.486619 0.486619 | 274 | 3 -0.486619 0.486619 -0.486619 | 275 | 4 -0.486619 0.486619 0.486619 | 276 +----------------------------------------------------------------------------+ 277 278 279 Writing checkpoint file diamond.lib.chk... done 280 281 282 *------------------------------- WANNIERISE ---------------------------------* 283 +--------------------------------------------------------------------+<-- CONV 284 | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV 285 +--------------------------------------------------------------------+<-- CONV 286 287 ------------------------------------------------------------------------------ 288 Initial State 289 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58061390 290 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58061390 291 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58061390 292 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58061390 293 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32245560 294 295 0 0.232E+01 0.0000000000 2.3224556019 3.46 <-- CONV 296 O_D= 0.0000000 O_OD= 0.3678346 O_TOT= 2.3224556 <-- SPRD 297 ------------------------------------------------------------------------------ 298 Cycle: 1 299 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58023486 300 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58023486 301 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023486 302 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023486 303 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32093943 304 305 1 -0.152E-02 0.0234565935 2.3209394335 3.47 <-- CONV 306 O_D= 0.0000000 O_OD= 0.3663184 O_TOT= 2.3209394 <-- SPRD 307 Delta: O_D= -0.4176236E-29 O_OD= -0.1516168E-02 O_TOT= -0.1516168E-02 <-- DLTA 308 ------------------------------------------------------------------------------ 309 Cycle: 2 310 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022673 311 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022673 312 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022673 313 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022673 314 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090693 315 316 2 -0.325E-04 0.0039154226 2.3209069320 3.48 <-- CONV 317 O_D= 0.0000000 O_OD= 0.3662859 O_TOT= 2.3209069 <-- SPRD 318 Delta: O_D= -0.1799131E-29 O_OD= -0.3250145E-04 O_TOT= -0.3250145E-04 <-- DLTA 319 ------------------------------------------------------------------------------ 320 Cycle: 3 321 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 322 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 323 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 324 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 325 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 326 327 3 -0.614E-06 0.0005711219 2.3209063179 3.48 <-- CONV 328 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 329 Delta: O_D= 0.1027749E-30 O_OD= -0.6141199E-06 O_TOT= -0.6141199E-06 <-- DLTA 330 ------------------------------------------------------------------------------ 331 Cycle: 4 332 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 333 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 334 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 335 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 336 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 337 338 4 -0.788E-10 0.0000061000 2.3209063178 3.49 <-- CONV 339 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 340 Delta: O_D= -0.2389507E-30 O_OD= -0.7882672E-10 O_TOT= -0.7882672E-10 <-- DLTA 341 ------------------------------------------------------------------------------ 342 Cycle: 5 343 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 344 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 345 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 346 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 347 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 348 349 5 0.000E+00 0.0000006099 2.3209063178 3.50 <-- CONV 350 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 351 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 352 ------------------------------------------------------------------------------ 353 Cycle: 6 354 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 355 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 356 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 357 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 358 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 359 360 6 0.000E+00 0.0000005949 2.3209063178 3.50 <-- CONV 361 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 362 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 363 ------------------------------------------------------------------------------ 364 Cycle: 7 365 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 366 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 367 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 368 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 369 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 370 371 7 -0.835E-13 0.0000005645 2.3209063178 3.51 <-- CONV 372 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 373 Delta: O_D= -0.5618240E-31 O_OD= -0.8337775E-13 O_TOT= -0.8348877E-13 <-- DLTA 374 ------------------------------------------------------------------------------ 375 Cycle: 8 376 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 377 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 378 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 379 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 380 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 381 382 8 -0.392E-12 0.0000005304 2.3209063178 3.51 <-- CONV 383 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 384 Delta: O_D= -0.1453542E-29 O_OD= -0.3919087E-12 O_TOT= -0.3916867E-12 <-- DLTA 385 ------------------------------------------------------------------------------ 386 Cycle: 9 387 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 388 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 389 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 390 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 391 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 392 393 9 0.000E+00 0.0000003183 2.3209063178 3.52 <-- CONV 394 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 395 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 396 ------------------------------------------------------------------------------ 397 Cycle: 10 398 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 399 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 400 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 401 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 402 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 403 404 10 -0.719E-13 0.0000003000 2.3209063178 3.52 <-- CONV 405 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 406 Delta: O_D= 0.1347175E-30 O_OD= -0.7227552E-13 O_TOT= -0.7194245E-13 <-- DLTA 407 ------------------------------------------------------------------------------ 408 Cycle: 11 409 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 410 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 411 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 412 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 413 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 414 415 11 -0.338E-13 0.0000002410 2.3209063178 3.53 <-- CONV 416 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 417 Delta: O_D= -0.8712704E-30 O_OD= -0.3336220E-13 O_TOT= -0.3375078E-13 <-- DLTA 418 ------------------------------------------------------------------------------ 419 Cycle: 12 420 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 421 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 422 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 423 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 424 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 425 426 12 -0.191E-13 0.0000002124 2.3209063178 3.54 <-- CONV 427 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 428 Delta: O_D= 0.4007401E-31 O_OD= -0.1920686E-13 O_TOT= -0.1909584E-13 <-- DLTA 429 ------------------------------------------------------------------------------ 430 Cycle: 13 431 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 432 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 433 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 434 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 435 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 436 437 13 -0.488E-14 0.0000001831 2.3209063178 3.54 <-- CONV 438 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 439 Delta: O_D= 0.2132942E-29 O_OD= -0.4829470E-14 O_TOT= -0.4884981E-14 <-- DLTA 440 ------------------------------------------------------------------------------ 441 Cycle: 14 442 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 443 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 444 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 445 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 446 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 447 448 14 0.000E+00 0.0000001801 2.3209063178 3.55 <-- CONV 449 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 450 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 451 ------------------------------------------------------------------------------ 452 Cycle: 15 453 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 454 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 455 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 456 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 457 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 458 459 15 -0.133E-14 0.0000001709 2.3209063178 3.56 <-- CONV 460 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 461 Delta: O_D= 0.5204445E-31 O_OD= -0.1609823E-14 O_TOT= -0.1332268E-14 <-- DLTA 462 ------------------------------------------------------------------------------ 463 Cycle: 16 464 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 465 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 466 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 467 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 468 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 469 470 16 0.000E+00 0.0000001633 2.3209063178 3.56 <-- CONV 471 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 472 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 473 ------------------------------------------------------------------------------ 474 Cycle: 17 475 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 476 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 477 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 478 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 479 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 480 481 17 -0.240E-13 0.0000001476 2.3209063178 3.56 <-- CONV 482 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 483 Delta: O_D= -0.1696416E-30 O_OD= -0.2420286E-13 O_TOT= -0.2398082E-13 <-- DLTA 484 ------------------------------------------------------------------------------ 485 Cycle: 18 486 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 487 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 488 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 489 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 490 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 491 492 18 0.000E+00 0.0000001014 2.3209063178 3.57 <-- CONV 493 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 494 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 495 ------------------------------------------------------------------------------ 496 Cycle: 19 497 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 498 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 499 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 500 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 501 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 502 503 19 0.000E+00 0.0000000913 2.3209063178 3.57 <-- CONV 504 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 505 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 506 ------------------------------------------------------------------------------ 507 Cycle: 20 508 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 509 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 510 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 511 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 512 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 513 514 20 0.000E+00 0.0000000891 2.3209063178 3.58 <-- CONV 515 O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD 516 Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA 517 ------------------------------------------------------------------------------ 518 Final State 519 WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658 520 WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658 521 WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658 522 WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658 523 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632 524 525 Spreads (Ang^2) Omega I = 1.954621046 526 ================ Omega D = 0.000000000 527 Omega OD = 0.366285272 528 Final Spread (Ang^2) Omega Total = 2.320906318 529 ------------------------------------------------------------------------------ 530 Time for wannierise 0.116 (sec) 531 532 Writing checkpoint file diamond.lib.chk... done 533 534 Total Execution Time 0.164 (sec) 535 536 *===========================================================================* 537 | TIMING INFORMATION | 538 *===========================================================================* 539 | Tag Ncalls Time (s)| 540 |---------------------------------------------------------------------------| 541 |kmesh: get : 2 0.088| 542 |wann: main : 1 0.116| 543 *---------------------------------------------------------------------------* 544 545 All done: wannier90 exiting 546