1 2 Program POST-PROC v.4.1CVS starts ... 3 Today is 26Feb2009 at 17: 7:30 4 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 5 6 Check: negative/imaginary core charge= -0.000002 0.000000 7 8===== INPUT FILE containing the left lead ===== 9 10 GEOMETRY: 11 12 lattice parameter (a_0) = 4.5700 a.u. 13 the volume = 134.9578 (a.u.)^3 14 the cross section = 20.8849 (a.u.)^2 15 l of the unit cell = 1.4140 (a_0) 16 number of atoms/cell = 2 17 number of atomic types = 1 18 19 crystal axes: (cart. coord. in units of a_0) 20 a(1) = ( 1.0000 0.0000 0.0000 ) 21 a(2) = ( 0.0000 1.0000 0.0000 ) 22 a(3) = ( 0.0000 0.0000 1.4140 ) 23 24 25 Cartesian axes 26 27 site n. atom positions (a_0 units) 28 1 Ni tau( 1)=( 0.0000 0.0000 1.4140 ) 29 2 Ni tau( 2)=( 0.5000 0.5000 0.7070 ) 30 31 nr1s = 15 32 nr2s = 15 33 nr3s = 24 34 nrx1s = 15 35 nrx2s = 15 36 nrx3s = 24 37 nr1 = 24 38 nr2 = 24 39 nr3 = 36 40 nrx1 = 24 41 nrx2 = 24 42 nrx3 = 36 43 44 _______________________________ 45 Radii of nonlocal spheres: 46 47 type ibeta ang. mom. radius (a_0 units) 48 Ni 1 0 0.6067 49 Ni 2 0 0.6067 50 Ni 3 1 0.6067 51 Ni 4 1 0.6067 52 Ni 5 2 0.6067 53 Ni 6 2 0.6067 54----- General information ----- 55 56----- Complex band structure calculation ----- 57 58 LSDA calculations, spin index = 2 59 60 nrx = 15 61 nry = 15 62 nz1 = 3 63 64 65 energy0 = 1.0E+00 66 denergy = -2.0E-01 67 nenergy = 30 68 ecut2d = 2.5E+01 69 ewind = 3.0E+00 70 epsproj = 1.0E-04 71 72 73 number of k_|| points= 1 74 cart. coord. in units 2pi/a_0 75 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 76----- Information about left lead ----- 77 78 nocros = 18 79 noins = 18 80 norb = 54 81 norbf = 54 82 nrz = 24 83 84 iorb type ibeta ang. mom. m position (a_0) 85 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 86 2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000) 87 3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000) 88 4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000) 89 5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000) 90 6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000) 91 7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000) 92 8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000) 93 9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 94 10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 95 11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 96 12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 97 13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 98 14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000) 99 15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000) 100 16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000) 101 17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000) 102 18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000) 103 19 1 1 0 1 taunew( 19)=( 0.5000 0.5000 0.7070) 104 20 1 2 0 1 taunew( 20)=( 0.5000 0.5000 0.7070) 105 21 1 3 1 1 taunew( 21)=( 0.5000 0.5000 0.7070) 106 22 1 3 1 2 taunew( 22)=( 0.5000 0.5000 0.7070) 107 23 1 3 1 3 taunew( 23)=( 0.5000 0.5000 0.7070) 108 24 1 4 1 1 taunew( 24)=( 0.5000 0.5000 0.7070) 109 25 1 4 1 2 taunew( 25)=( 0.5000 0.5000 0.7070) 110 26 1 4 1 3 taunew( 26)=( 0.5000 0.5000 0.7070) 111 27 1 5 2 1 taunew( 27)=( 0.5000 0.5000 0.7070) 112 28 1 5 2 2 taunew( 28)=( 0.5000 0.5000 0.7070) 113 29 1 5 2 3 taunew( 29)=( 0.5000 0.5000 0.7070) 114 30 1 5 2 4 taunew( 30)=( 0.5000 0.5000 0.7070) 115 31 1 5 2 5 taunew( 31)=( 0.5000 0.5000 0.7070) 116 32 1 6 2 1 taunew( 32)=( 0.5000 0.5000 0.7070) 117 33 1 6 2 2 taunew( 33)=( 0.5000 0.5000 0.7070) 118 34 1 6 2 3 taunew( 34)=( 0.5000 0.5000 0.7070) 119 35 1 6 2 4 taunew( 35)=( 0.5000 0.5000 0.7070) 120 36 1 6 2 5 taunew( 36)=( 0.5000 0.5000 0.7070) 121 37 1 1 0 1 taunew( 37)=( 0.0000 0.0000 1.4140) 122 38 1 2 0 1 taunew( 38)=( 0.0000 0.0000 1.4140) 123 39 1 3 1 1 taunew( 39)=( 0.0000 0.0000 1.4140) 124 40 1 3 1 2 taunew( 40)=( 0.0000 0.0000 1.4140) 125 41 1 3 1 3 taunew( 41)=( 0.0000 0.0000 1.4140) 126 42 1 4 1 1 taunew( 42)=( 0.0000 0.0000 1.4140) 127 43 1 4 1 2 taunew( 43)=( 0.0000 0.0000 1.4140) 128 44 1 4 1 3 taunew( 44)=( 0.0000 0.0000 1.4140) 129 45 1 5 2 1 taunew( 45)=( 0.0000 0.0000 1.4140) 130 46 1 5 2 2 taunew( 46)=( 0.0000 0.0000 1.4140) 131 47 1 5 2 3 taunew( 47)=( 0.0000 0.0000 1.4140) 132 48 1 5 2 4 taunew( 48)=( 0.0000 0.0000 1.4140) 133 49 1 5 2 5 taunew( 49)=( 0.0000 0.0000 1.4140) 134 50 1 6 2 1 taunew( 50)=( 0.0000 0.0000 1.4140) 135 51 1 6 2 2 taunew( 51)=( 0.0000 0.0000 1.4140) 136 52 1 6 2 3 taunew( 52)=( 0.0000 0.0000 1.4140) 137 53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140) 138 54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140) 139 k slab z(k) z(k+1) crossing(iorb=1,norb) 140 1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000 141 2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000 142 3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000 143 4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000 144 5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000 145 6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000 146 7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000 147 8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000 148 9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000 149 10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000 150 11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000 151 12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000 152 13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000 153 14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111 154 15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111 155 16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111 156 17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111 157 18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111 158 19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111 159 20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111 160 21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111 161 22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111 162 23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111 163 24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111 164 165 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 166 167 ngper, shell number = 45 9 168 ngper, n2d = 45 34 169 Nchannels of the left tip = 1 170 Right moving states: 171 k1(2pi/a) k2(2pi/a) E-Ef (eV) 172 -0.1758931 0.0000000 1.0000000 173 Left moving states: 174 k1(2pi/a) k2(2pi/a) E-Ef (eV) 175 0.1758931 0.0000000 1.0000000 176 177 Nchannels of the left tip = 1 178 Right moving states: 179 k1(2pi/a) k2(2pi/a) E-Ef (eV) 180 -0.1903496 0.0000000 0.8000000 181 Left moving states: 182 k1(2pi/a) k2(2pi/a) E-Ef (eV) 183 0.1903496 0.0000000 0.8000000 184 185 Nchannels of the left tip = 1 186 Right moving states: 187 k1(2pi/a) k2(2pi/a) E-Ef (eV) 188 -0.2048849 0.0000000 0.6000000 189 Left moving states: 190 k1(2pi/a) k2(2pi/a) E-Ef (eV) 191 0.2048849 0.0000000 0.6000000 192 193 Nchannels of the left tip = 3 194 Right moving states: 195 k1(2pi/a) k2(2pi/a) E-Ef (eV) 196 -0.0511158 0.0000000 0.4000000 197 -0.0511158 0.0000000 0.4000000 198 -0.2196327 0.0000000 0.4000000 199 Left moving states: 200 k1(2pi/a) k2(2pi/a) E-Ef (eV) 201 0.0511158 0.0000000 0.4000000 202 0.0511158 0.0000000 0.4000000 203 0.2196327 0.0000000 0.4000000 204 205 Nchannels of the left tip = 3 206 Right moving states: 207 k1(2pi/a) k2(2pi/a) E-Ef (eV) 208 -0.1686686 0.0000000 0.2000000 209 -0.1686686 0.0000000 0.2000000 210 -0.2347370 0.0000000 0.2000000 211 Left moving states: 212 k1(2pi/a) k2(2pi/a) E-Ef (eV) 213 0.1686686 0.0000000 0.2000000 214 0.1686686 0.0000000 0.2000000 215 0.2347370 0.0000000 0.2000000 216 217 Nchannels of the left tip = 4 218 Right moving states: 219 k1(2pi/a) k2(2pi/a) E-Ef (eV) 220 -0.2388525 0.0000000 0.0000000 221 -0.2388525 0.0000000 0.0000000 222 -0.2503674 0.0000000 0.0000000 223 -0.2860453 0.0000000 0.0000000 224 Left moving states: 225 k1(2pi/a) k2(2pi/a) E-Ef (eV) 226 0.2388525 0.0000000 0.0000000 227 0.2388525 0.0000000 0.0000000 228 0.2503674 0.0000000 0.0000000 229 0.2860453 0.0000000 0.0000000 230 231 Nchannels of the left tip = 4 232 Right moving states: 233 k1(2pi/a) k2(2pi/a) E-Ef (eV) 234 -0.2667416 0.0000000 -0.2000000 235 -0.2981377 0.0000000 -0.2000000 236 -0.2981377 0.0000000 -0.2000000 237 -0.4501801 0.0000000 -0.2000000 238 Left moving states: 239 k1(2pi/a) k2(2pi/a) E-Ef (eV) 240 0.2667416 0.0000000 -0.2000000 241 0.2981377 0.0000000 -0.2000000 242 0.2981377 0.0000000 -0.2000000 243 0.4501801 0.0000000 -0.2000000 244 245 Nchannels of the left tip = 4 246 Right moving states: 247 k1(2pi/a) k2(2pi/a) E-Ef (eV) 248 -0.2841604 0.0000000 -0.4000000 249 -0.3529412 0.0000000 -0.4000000 250 -0.3529412 0.0000000 -0.4000000 251 0.3969499 0.0000000 -0.4000000 252 Left moving states: 253 k1(2pi/a) k2(2pi/a) E-Ef (eV) 254 0.2841604 0.0000000 -0.4000000 255 0.3529412 0.0000000 -0.4000000 256 0.3529412 0.0000000 -0.4000000 257 -0.3969499 0.0000000 -0.4000000 258 259 Nchannels of the left tip = 4 260 Right moving states: 261 k1(2pi/a) k2(2pi/a) E-Ef (eV) 262 0.2042996 0.0000000 -0.6000000 263 -0.3030771 0.0000000 -0.6000000 264 -0.4060994 0.0000000 -0.6000000 265 -0.4060994 0.0000000 -0.6000000 266 Left moving states: 267 k1(2pi/a) k2(2pi/a) E-Ef (eV) 268 -0.2042996 0.0000000 -0.6000000 269 0.3030771 0.0000000 -0.6000000 270 0.4060994 0.0000000 -0.6000000 271 0.4060994 0.0000000 -0.6000000 272 273 Nchannels of the left tip = 4 274 Right moving states: 275 k1(2pi/a) k2(2pi/a) E-Ef (eV) 276 -0.1626876 0.0000000 -0.8000000 277 -0.3242436 0.0000000 -0.8000000 278 -0.4594399 0.0000000 -0.8000000 279 -0.4594399 0.0000000 -0.8000000 280 Left moving states: 281 k1(2pi/a) k2(2pi/a) E-Ef (eV) 282 0.1626876 0.0000000 -0.8000000 283 0.3242436 0.0000000 -0.8000000 284 0.4594399 0.0000000 -0.8000000 285 0.4594399 0.0000000 -0.8000000 286 287 Nchannels of the left tip = 4 288 Right moving states: 289 k1(2pi/a) k2(2pi/a) E-Ef (eV) 290 -0.2630352 0.0000000 -1.0000000 291 -0.3490934 0.0000000 -1.0000000 292 0.4855126 0.0000000 -1.0000000 293 0.4855126 0.0000000 -1.0000000 294 Left moving states: 295 k1(2pi/a) k2(2pi/a) E-Ef (eV) 296 0.2630352 0.0000000 -1.0000000 297 0.3490934 0.0000000 -1.0000000 298 -0.4855126 0.0000000 -1.0000000 299 -0.4855126 0.0000000 -1.0000000 300 301 Nchannels of the left tip = 4 302 Right moving states: 303 k1(2pi/a) k2(2pi/a) E-Ef (eV) 304 -0.3471796 0.0000000 -1.2000000 305 -0.3810826 0.0000000 -1.2000000 306 0.4268150 0.0000000 -1.2000000 307 0.4268150 0.0000000 -1.2000000 308 Left moving states: 309 k1(2pi/a) k2(2pi/a) E-Ef (eV) 310 0.3471796 0.0000000 -1.2000000 311 0.3810826 0.0000000 -1.2000000 312 -0.4268150 0.0000000 -1.2000000 313 -0.4268150 0.0000000 -1.2000000 314 315 Nchannels of the left tip = 4 316 Right moving states: 317 k1(2pi/a) k2(2pi/a) E-Ef (eV) 318 0.3619115 0.0000000 -1.4000000 319 0.3619115 0.0000000 -1.4000000 320 -0.4356520 0.0000000 -1.4000000 321 -0.4437524 0.0000000 -1.4000000 322 Left moving states: 323 k1(2pi/a) k2(2pi/a) E-Ef (eV) 324 -0.3619115 0.0000000 -1.4000000 325 -0.3619115 0.0000000 -1.4000000 326 0.4356520 0.0000000 -1.4000000 327 0.4437524 0.0000000 -1.4000000 328 329 Nchannels of the left tip = 2 330 Right moving states: 331 k1(2pi/a) k2(2pi/a) E-Ef (eV) 332 0.2857157 0.0000000 -1.6000000 333 0.2857157 0.0000000 -1.6000000 334 Left moving states: 335 k1(2pi/a) k2(2pi/a) E-Ef (eV) 336 -0.2857157 0.0000000 -1.6000000 337 -0.2857157 0.0000000 -1.6000000 338 339 Nchannels of the left tip = 2 340 Right moving states: 341 k1(2pi/a) k2(2pi/a) E-Ef (eV) 342 0.1837230 0.0000000 -1.8000000 343 0.1837230 0.0000000 -1.8000000 344 Left moving states: 345 k1(2pi/a) k2(2pi/a) E-Ef (eV) 346 -0.1837230 0.0000000 -1.8000000 347 -0.1837230 0.0000000 -1.8000000 348 349 Nchannels of the left tip = 1 350 Right moving states: 351 k1(2pi/a) k2(2pi/a) E-Ef (eV) 352 -0.1428707 0.0000000 -2.0000000 353 Left moving states: 354 k1(2pi/a) k2(2pi/a) E-Ef (eV) 355 0.1428707 0.0000000 -2.0000000 356 357 Nchannels of the left tip = 1 358 Right moving states: 359 k1(2pi/a) k2(2pi/a) E-Ef (eV) 360 -0.2398660 0.0000000 -2.2000000 361 Left moving states: 362 k1(2pi/a) k2(2pi/a) E-Ef (eV) 363 0.2398660 0.0000000 -2.2000000 364 365 Nchannels of the left tip = 1 366 Right moving states: 367 k1(2pi/a) k2(2pi/a) E-Ef (eV) 368 -0.3130270 0.0000000 -2.4000000 369 Left moving states: 370 k1(2pi/a) k2(2pi/a) E-Ef (eV) 371 0.3130270 0.0000000 -2.4000000 372 373 Nchannels of the left tip = 1 374 Right moving states: 375 k1(2pi/a) k2(2pi/a) E-Ef (eV) 376 -0.3774019 0.0000000 -2.6000000 377 Left moving states: 378 k1(2pi/a) k2(2pi/a) E-Ef (eV) 379 0.3774019 0.0000000 -2.6000000 380 381 Nchannels of the left tip = 1 382 Right moving states: 383 k1(2pi/a) k2(2pi/a) E-Ef (eV) 384 -0.4379434 0.0000000 -2.8000000 385 Left moving states: 386 k1(2pi/a) k2(2pi/a) E-Ef (eV) 387 0.4379434 0.0000000 -2.8000000 388 389 Nchannels of the left tip = 1 390 Right moving states: 391 k1(2pi/a) k2(2pi/a) E-Ef (eV) 392 -0.4973939 0.0000000 -3.0000000 393 Left moving states: 394 k1(2pi/a) k2(2pi/a) E-Ef (eV) 395 0.4973939 0.0000000 -3.0000000 396 397 Nchannels of the left tip = 1 398 Right moving states: 399 k1(2pi/a) k2(2pi/a) E-Ef (eV) 400 0.4420931 0.0000000 -3.2000000 401 Left moving states: 402 k1(2pi/a) k2(2pi/a) E-Ef (eV) 403 -0.4420931 0.0000000 -3.2000000 404 405 Nchannels of the left tip = 1 406 Right moving states: 407 k1(2pi/a) k2(2pi/a) E-Ef (eV) 408 0.3780878 0.0000000 -3.4000000 409 Left moving states: 410 k1(2pi/a) k2(2pi/a) E-Ef (eV) 411 -0.3780878 0.0000000 -3.4000000 412 413 Nchannels of the left tip = 1 414 Right moving states: 415 k1(2pi/a) k2(2pi/a) E-Ef (eV) 416 0.3068620 0.0000000 -3.6000000 417 Left moving states: 418 k1(2pi/a) k2(2pi/a) E-Ef (eV) 419 -0.3068620 0.0000000 -3.6000000 420 421 Nchannels of the left tip = 1 422 Right moving states: 423 k1(2pi/a) k2(2pi/a) E-Ef (eV) 424 0.2200080 0.0000000 -3.8000000 425 Left moving states: 426 k1(2pi/a) k2(2pi/a) E-Ef (eV) 427 -0.2200080 0.0000000 -3.8000000 428 429 Nchannels of the left tip = 1 430 Right moving states: 431 k1(2pi/a) k2(2pi/a) E-Ef (eV) 432 0.0718578 0.0000000 -4.0000000 433 Left moving states: 434 k1(2pi/a) k2(2pi/a) E-Ef (eV) 435 -0.0718578 0.0000000 -4.0000000 436 437 Nchannels of the left tip = 0 438 Right moving states: 439 k1(2pi/a) k2(2pi/a) E-Ef (eV) 440 Left moving states: 441 k1(2pi/a) k2(2pi/a) E-Ef (eV) 442 443 Nchannels of the left tip = 0 444 Right moving states: 445 k1(2pi/a) k2(2pi/a) E-Ef (eV) 446 Left moving states: 447 k1(2pi/a) k2(2pi/a) E-Ef (eV) 448 449 Nchannels of the left tip = 0 450 Right moving states: 451 k1(2pi/a) k2(2pi/a) E-Ef (eV) 452 Left moving states: 453 k1(2pi/a) k2(2pi/a) E-Ef (eV) 454 455 Nchannels of the left tip = 1 456 Right moving states: 457 k1(2pi/a) k2(2pi/a) E-Ef (eV) 458 -0.2223473 0.0000000 -4.8000000 459 Left moving states: 460 k1(2pi/a) k2(2pi/a) E-Ef (eV) 461 0.2223474 0.0000000 -4.8000000 462 463 464 PWCOND : 29.97s CPU time, 30.15s wall time 465 466 init : 2.00s CPU 467 poten : 0.00s CPU 468 local : 0.11s CPU 469 470 scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg) 471 472 compbs : 4.08s CPU ( 30 calls, 0.136 s avg) 473 compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg) 474 475