1 2 Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:35 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Parallel version (MPI), running on 1 processors 12 13 ------------------------------------------------------------------------- 14 __ ____ _ 15 \ \/ / _\_ __ ___ ___| |_ _ __ __ _ 16 \ /\ \| '_ \ / _ \/ __| __| '__/ _` | 17 / \_\ \ |_) | __/ (__| |_| | | (_| | 18 /_/\_\__/ .__/ \___|\___|\__|_| \__,_| 19 |_| 20 21 In publications arising from the use of XSpectra, please cite: 22 - O. Bunau and M. Calandra, 23 Phys. Rev. B 87, 205105 (2013) 24 - Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri, 25 Phys. Rev. B 80, 075102 (2009) 26 - M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri, 27 Phys. Rev. B 66, 195107 (2002) 28 29 ------------------------------------------------------------------------- 30 Reading input_file 31 ------------------------------------------------------------------------- 32 33 calculation: xanes_dipole 34 35 xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000 36 37 xonly_plot: FALSE 38 => complete calculation: Lanczos + spectrum plot 39 40 filecore (core-wavefunction file): C.wfc 41 42 main plot parameters: 43 cut_occ_states: TRUE 44 gamma_mode: constant 45 -> using xgamma [eV]: 0.80 46 xemin [eV]: -10.00 47 xemax [eV]: 30.00 48 xnepoint: 1000 49 energy zero automatically set to the Fermi level 50 51 Fermi level determined from SCF save directory (diamondh.save) 52 NB: For an insulator (SCF calculated with occupations="fixed") 53 the Fermi level will be placed at the position of HOMO. 54 55 WARNING: variable ef_r is obsolete 56 57 ------------------------------------------------------------------------- 58 Reading SCF save directory: diamondh.save 59 ------------------------------------------------------------------------- 60 61 62 Reading data from directory: 63 /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save 64 65 Info: using nr1, nr2, nr3 values from input 66 67 Info: using nr1, nr2, nr3 values from input 68 69 IMPORTANT: XC functional enforced from input : 70 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 71 Any further DFT definition will be discarded 72 Please, verify this is what you really want 73 74 75 G-vector sticks info 76 -------------------- 77 sticks: dense smooth PW G-vecs: dense smooth PW 78 Sum 577 577 185 10443 10443 1863 79 80 81 highest occupied level (ev): 12.7945 82 83 ------------------------------------------------------------------------- 84 Getting the Fermi energy 85 ------------------------------------------------------------------------- 86 87 From SCF save directory: 88 ehomo [eV]: 12.7945 (highest occupied level) 89 No LUMO value in SCF calculation 90 ef [eV]: 12.7945 91 92 -> ef (in eV) will be written in x_save_file 93 94 ------------------------------------------------------------------------- 95 Energy zero of the spectrum 96 ------------------------------------------------------------------------- 97 98 -> ef will be used as energy zero of the spectrum 99 100 G-vector sticks info 101 -------------------- 102 sticks: dense smooth PW G-vecs: dense smooth PW 103 Sum 577 577 221 10443 10443 2373 104 105 106 107 bravais-lattice index = 1 108 lattice parameter (alat) = 6.7403 a.u. 109 unit-cell volume = 306.2169 (a.u.)^3 110 number of atoms/cell = 8 111 number of atomic types = 2 112 number of electrons = 32.00 113 number of Kohn-Sham states= 16 114 kinetic-energy cutoff = 40.0000 Ry 115 charge density cutoff = 160.0000 Ry 116 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 117 118 celldm(1)= 6.740256 celldm(2)= 0.000000 celldm(3)= 0.000000 119 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 120 121 crystal axes: (cart. coord. in units of alat) 122 a(1) = ( 1.000000 0.000000 0.000000 ) 123 a(2) = ( 0.000000 1.000000 0.000000 ) 124 a(3) = ( 0.000000 0.000000 1.000000 ) 125 126 reciprocal axes: (cart. coord. in units 2 pi/alat) 127 b(1) = ( 1.000000 0.000000 0.000000 ) 128 b(2) = ( 0.000000 1.000000 0.000000 ) 129 b(3) = ( 0.000000 0.000000 1.000000 ) 130 131 132 PseudoPot. # 1 for C read from file: 133 /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF 134 MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264 135 Pseudo is Norm-conserving, Zval = 5.0 136 Generated by new atomic code, or converted to UPF format 137 Using radial grid of 1073 points, 1 beta functions with: 138 l(1) = 0 139 140 PseudoPot. # 2 for C read from file: 141 /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF 142 MD5 check sum: e8858615eb0a4b79f05373b4879fdf67 143 Pseudo is Norm-conserving, Zval = 4.0 144 Generated by new atomic code, or converted to UPF format 145 Using radial grid of 1073 points, 1 beta functions with: 146 l(1) = 0 147 148 atomic species valence mass pseudopotential 149 C_h 5.00 12.00000 C ( 1.00) 150 C 4.00 12.00000 C ( 1.00) 151 152 24 Sym. Ops. (no inversion) found 153 154 155 156 Cartesian axes 157 158 site n. atom positions (alat units) 159 1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 160 2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 161 3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 162 4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 163 5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 ) 164 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 165 7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 166 8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 ) 167 168 number of k points= 64 169 cart. coord. in units 2pi/alat 170 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 171 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0312500 172 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 173 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0312500 174 k( 5) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0312500 175 k( 6) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500 176 k( 7) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0312500 177 k( 8) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0312500 178 k( 9) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0312500 179 k( 10) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 180 k( 11) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0312500 181 k( 12) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0312500 182 k( 13) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0312500 183 k( 14) = ( 0.1250000 0.8750000 0.3750000), wk = 0.0312500 184 k( 15) = ( 0.1250000 0.8750000 0.6250000), wk = 0.0312500 185 k( 16) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0312500 186 k( 17) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 187 k( 18) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0312500 188 k( 19) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 189 k( 20) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0312500 190 k( 21) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0312500 191 k( 22) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 192 k( 23) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0312500 193 k( 24) = ( 0.3750000 0.3750000 0.8750000), wk = 0.0312500 194 k( 25) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0312500 195 k( 26) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0312500 196 k( 27) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0312500 197 k( 28) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0312500 198 k( 29) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0312500 199 k( 30) = ( 0.3750000 0.8750000 0.3750000), wk = 0.0312500 200 k( 31) = ( 0.3750000 0.8750000 0.6250000), wk = 0.0312500 201 k( 32) = ( 0.3750000 0.8750000 0.8750000), wk = 0.0312500 202 k( 33) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0312500 203 k( 34) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0312500 204 k( 35) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0312500 205 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0312500 206 k( 37) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 207 k( 38) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 208 k( 39) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0312500 209 k( 40) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0312500 210 k( 41) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0312500 211 k( 42) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0312500 212 k( 43) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0312500 213 k( 44) = ( 0.6250000 0.6250000 0.8750000), wk = 0.0312500 214 k( 45) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0312500 215 k( 46) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0312500 216 k( 47) = ( 0.6250000 0.8750000 0.6250000), wk = 0.0312500 217 k( 48) = ( 0.6250000 0.8750000 0.8750000), wk = 0.0312500 218 k( 49) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0312500 219 k( 50) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0312500 220 k( 51) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 221 k( 52) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0312500 222 k( 53) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0312500 223 k( 54) = ( 0.8750000 0.3750000 0.3750000), wk = 0.0312500 224 k( 55) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0312500 225 k( 56) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0312500 226 k( 57) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0312500 227 k( 58) = ( 0.8750000 0.6250000 0.3750000), wk = 0.0312500 228 k( 59) = ( 0.8750000 0.6250000 0.6250000), wk = 0.0312500 229 k( 60) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0312500 230 k( 61) = ( 0.8750000 0.8750000 0.1250000), wk = 0.0312500 231 k( 62) = ( 0.8750000 0.8750000 0.3750000), wk = 0.0312500 232 k( 63) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0312500 233 k( 64) = ( 0.8750000 0.8750000 0.8750000), wk = 0.0312500 234 235 Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27) 236 237 Largest allocated arrays est. size (Mb) dimensions 238 Kohn-Sham Wavefunctions 0.32 Mb ( 1319, 16) 239 NL pseudopotentials 0.16 Mb ( 1319, 8) 240 Each V/rho on FFT grid 0.30 Mb ( 19683) 241 Each G-vector array 0.08 Mb ( 10443) 242 G-vector shells 0.00 Mb ( 156) 243 Largest temporary arrays est. size (Mb) dimensions 244 Auxiliary wavefunctions 0.32 Mb ( 1319, 16) 245 Each subspace H/S matrix 0.00 Mb ( 16, 16) 246 Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16) 247 248 The potential is recalculated from file : 249 /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save/charge-density.dat 250 251 Starting wfc are 64 atomic wfcs 252 253 ------------------------------------------------------------------------- 254 Reading core wavefunction file for the absorbing atom 255 ------------------------------------------------------------------------- 256 257 C.wfc successfully read 258 259 ------------------------------------------------------------------------- 260 Attributing the PAW radii 261 for the absorbing atom [units: Bohr radius] 262 ------------------------------------------------------------------------- 263 264 PAW proj 1: r_paw(l= 0)= 2.25 (1.5*r_cut) 265 PAW proj 2: r_paw(l= 0)= 2.25 (1.5*r_cut) 266 PAW proj 3: r_paw(l= 1)= 3.20 (from input file)) 267 PAW proj 4: r_paw(l= 1)= 3.20 (from input file)) 268 269 NB: The calculation will not necessary use all these r_paw values. 270 - For a edge in the electric-dipole approximation, 271 only the r_paw(l=1) values are used. 272 - For a K edge in the electric-quadrupole approximation, 273 only the r_paw(l=2) values are used. 274 275 - For a L2 or L3 edge in the electric-quadrupole approximation, 276 277 all projectors (s, p and d) are used. 278 279 280 ------------------------------------------------------------------------- 281 Starting XANES calculation 282 in the electric dipole approximation 283 ------------------------------------------------------------------------- 284 285 Method of calculation based on the Lanczos recursion algorithm 286 -------------------------------------------------------------- 287 - STEP 1: Construction of a kpoint-dependent Lanczos basis, 288 in which the Hamiltonian is tridiagonal (each 'iter' 289 corresponds to the calculation of one more Lanczos vector) 290 - STEP 2: Calculation of the cross-section as a continued fraction 291 averaged over the k-points. 292 293 ... Begin STEP 1 ... 294 295 Radial transition matrix element(s) used in the calculation of the 296 initial vector of the Lanczos basis (|tilde{phi}_abs> normalized) 297 | For PAW proj. (l=1) #1: radial matrix element = 0.198945101 298 | For PAW proj. (l=1) #2: radial matrix element = 0.210306212 299 300 |------------------------------------------------------------- 301 ! k-point # 1: ( 0.1250, 0.1250, 0.1250), 0.0312, 1 302 |------------------------------------------------------------- 303 okvan= F 304 | Norm of the initial Lanczos vector: 0.14411325E+00 305 | Estimated error at iter 10: 1.00133034 306 | Estimated error at iter 20: 0.35179657 307 | Estimated error at iter 30: 0.20162412 308 | Estimated error at iter 40: 0.26002509 309 | Estimated error at iter 50: 0.33840527 310 | Estimated error at iter 60: 0.05548606 311 | Estimated error at iter 70: 0.06989578 312 | Estimated error at iter 80: 0.07986895 313 | Estimated error at iter 90: 0.04553236 314 | Estimated error at iter 100: 0.02278528 315 | Estimated error at iter 110: 0.01024549 316 ! => CONVERGED at iter 120 with error= 0.00037415 317 |------------------------------------------------------------- 318 ! k-point # 2: ( 0.1250, 0.1250, 0.3750), 0.0312, 1 319 |------------------------------------------------------------- 320 okvan= F 321 | Norm of the initial Lanczos vector: 0.14411310E+00 322 | Estimated error at iter 10: 1.00131271 323 | Estimated error at iter 20: 0.45017219 324 | Estimated error at iter 30: 0.17583616 325 | Estimated error at iter 40: 0.11221917 326 | Estimated error at iter 50: 0.15452155 327 | Estimated error at iter 60: 0.05433769 328 | Estimated error at iter 70: 0.14142516 329 | Estimated error at iter 80: 0.12161658 330 | Estimated error at iter 90: 0.08589034 331 | Estimated error at iter 100: 0.04456609 332 | Estimated error at iter 110: 0.06627406 333 | Estimated error at iter 120: 0.01263441 334 | Estimated error at iter 130: 0.02404821 335 | Estimated error at iter 140: 0.01970243 336 | Estimated error at iter 150: 0.01520797 337 | Estimated error at iter 160: 0.00978005 338 | Estimated error at iter 170: 0.00681838 339 | Estimated error at iter 180: 0.00511177 340 | Estimated error at iter 190: 0.00495657 341 | Estimated error at iter 200: 0.00247052 342 | Estimated error at iter 210: 0.00108131 343 | Estimated error at iter 220: 0.00110717 344 ! => CONVERGED at iter 230 with error= 0.00057447 345 |------------------------------------------------------------- 346 ! k-point # 3: ( 0.1250, 0.1250, 0.6250), 0.0312, 1 347 |------------------------------------------------------------- 348 okvan= F 349 | Norm of the initial Lanczos vector: 0.14411310E+00 350 | Estimated error at iter 10: 1.00131271 351 | Estimated error at iter 20: 0.45017219 352 | Estimated error at iter 30: 0.17583616 353 | Estimated error at iter 40: 0.11221917 354 | Estimated error at iter 50: 0.15452155 355 | Estimated error at iter 60: 0.05433769 356 | Estimated error at iter 70: 0.14142516 357 | Estimated error at iter 80: 0.12161658 358 | Estimated error at iter 90: 0.08589034 359 | Estimated error at iter 100: 0.04456609 360 | Estimated error at iter 110: 0.06627406 361 | Estimated error at iter 120: 0.01263441 362 | Estimated error at iter 130: 0.02404821 363 | Estimated error at iter 140: 0.01970246 364 | Estimated error at iter 150: 0.01521683 365 | Estimated error at iter 160: 0.00975981 366 | Estimated error at iter 170: 0.00681713 367 | Estimated error at iter 180: 0.00510239 368 | Estimated error at iter 190: 0.00490526 369 | Estimated error at iter 200: 0.00245831 370 | Estimated error at iter 210: 0.00110364 371 | Estimated error at iter 220: 0.00127760 372 ! => CONVERGED at iter 230 with error= 0.00045040 373 |------------------------------------------------------------- 374 ! k-point # 4: ( 0.1250, 0.1250, 0.8750), 0.0312, 1 375 |------------------------------------------------------------- 376 okvan= F 377 | Norm of the initial Lanczos vector: 0.14411325E+00 378 | Estimated error at iter 10: 1.00133034 379 | Estimated error at iter 20: 0.35179657 380 | Estimated error at iter 30: 0.20162412 381 | Estimated error at iter 40: 0.26002509 382 | Estimated error at iter 50: 0.33840527 383 | Estimated error at iter 60: 0.05548606 384 | Estimated error at iter 70: 0.06989578 385 | Estimated error at iter 80: 0.07986895 386 | Estimated error at iter 90: 0.04553236 387 | Estimated error at iter 100: 0.02278528 388 | Estimated error at iter 110: 0.01024549 389 ! => CONVERGED at iter 120 with error= 0.00037524 390 |------------------------------------------------------------- 391 ! k-point # 5: ( 0.1250, 0.3750, 0.1250), 0.0312, 1 392 |------------------------------------------------------------- 393 okvan= F 394 | Norm of the initial Lanczos vector: 0.14411310E+00 395 | Estimated error at iter 10: 1.00131271 396 | Estimated error at iter 20: 0.45017219 397 | Estimated error at iter 30: 0.17583616 398 | Estimated error at iter 40: 0.11221917 399 | Estimated error at iter 50: 0.15452155 400 | Estimated error at iter 60: 0.05433769 401 | Estimated error at iter 70: 0.14142516 402 | Estimated error at iter 80: 0.12161658 403 | Estimated error at iter 90: 0.08589034 404 | Estimated error at iter 100: 0.04456609 405 | Estimated error at iter 110: 0.06627406 406 | Estimated error at iter 120: 0.01263441 407 | Estimated error at iter 130: 0.02404821 408 | Estimated error at iter 140: 0.01970243 409 | Estimated error at iter 150: 0.01520867 410 | Estimated error at iter 160: 0.00973568 411 | Estimated error at iter 170: 0.00678171 412 | Estimated error at iter 180: 0.00583087 413 | Estimated error at iter 190: 0.00460955 414 | Estimated error at iter 200: 0.00272425 415 | Estimated error at iter 210: 0.00108854 416 | Estimated error at iter 220: 0.00133275 417 ! => CONVERGED at iter 230 with error= 0.00043755 418 |------------------------------------------------------------- 419 ! k-point # 6: ( 0.1250, 0.3750, 0.3750), 0.0312, 1 420 |------------------------------------------------------------- 421 okvan= F 422 | Norm of the initial Lanczos vector: 0.14411274E+00 423 | Estimated error at iter 10: 1.00129911 424 | Estimated error at iter 20: 0.57665966 425 | Estimated error at iter 30: 0.22043137 426 | Estimated error at iter 40: 0.28412942 427 | Estimated error at iter 50: 0.15545719 428 | Estimated error at iter 60: 0.10357794 429 | Estimated error at iter 70: 0.16250260 430 | Estimated error at iter 80: 0.05161009 431 | Estimated error at iter 90: 0.02904288 432 | Estimated error at iter 100: 0.01389425 433 | Estimated error at iter 110: 0.00739533 434 | Estimated error at iter 120: 0.01643766 435 | Estimated error at iter 130: 0.00467519 436 | Estimated error at iter 140: 0.00197677 437 | Estimated error at iter 150: 0.00105616 438 ! => CONVERGED at iter 160 with error= 0.00035784 439 |------------------------------------------------------------- 440 ! k-point # 7: ( 0.1250, 0.3750, 0.6250), 0.0312, 1 441 |------------------------------------------------------------- 442 okvan= F 443 | Norm of the initial Lanczos vector: 0.14411274E+00 444 | Estimated error at iter 10: 1.00129911 445 | Estimated error at iter 20: 0.57665966 446 | Estimated error at iter 30: 0.22043137 447 | Estimated error at iter 40: 0.28412942 448 | Estimated error at iter 50: 0.15545719 449 | Estimated error at iter 60: 0.10357794 450 | Estimated error at iter 70: 0.16250260 451 | Estimated error at iter 80: 0.05161009 452 | Estimated error at iter 90: 0.02904288 453 | Estimated error at iter 100: 0.01389425 454 | Estimated error at iter 110: 0.00739533 455 | Estimated error at iter 120: 0.01643766 456 | Estimated error at iter 130: 0.00467829 457 | Estimated error at iter 140: 0.00211588 458 ! => CONVERGED at iter 150 with error= 0.00064995 459 |------------------------------------------------------------- 460 ! k-point # 8: ( 0.1250, 0.3750, 0.8750), 0.0312, 1 461 |------------------------------------------------------------- 462 okvan= F 463 | Norm of the initial Lanczos vector: 0.14411310E+00 464 | Estimated error at iter 10: 1.00131271 465 | Estimated error at iter 20: 0.45017219 466 | Estimated error at iter 30: 0.17583616 467 | Estimated error at iter 40: 0.11221917 468 | Estimated error at iter 50: 0.15452155 469 | Estimated error at iter 60: 0.05433769 470 | Estimated error at iter 70: 0.14142516 471 | Estimated error at iter 80: 0.12161658 472 | Estimated error at iter 90: 0.08589034 473 | Estimated error at iter 100: 0.04456609 474 | Estimated error at iter 110: 0.06627406 475 | Estimated error at iter 120: 0.01263441 476 | Estimated error at iter 130: 0.02404821 477 | Estimated error at iter 140: 0.01970253 478 | Estimated error at iter 150: 0.01524344 479 | Estimated error at iter 160: 0.01049895 480 | Estimated error at iter 170: 0.00758457 481 | Estimated error at iter 180: 0.00499569 482 | Estimated error at iter 190: 0.00493598 483 | Estimated error at iter 200: 0.00246645 484 | Estimated error at iter 210: 0.00108488 485 | Estimated error at iter 220: 0.00131221 486 ! => CONVERGED at iter 230 with error= 0.00042872 487 |------------------------------------------------------------- 488 ! k-point # 9: ( 0.1250, 0.6250, 0.1250), 0.0312, 1 489 |------------------------------------------------------------- 490 okvan= F 491 | Norm of the initial Lanczos vector: 0.14411310E+00 492 | Estimated error at iter 10: 1.00131271 493 | Estimated error at iter 20: 0.45017219 494 | Estimated error at iter 30: 0.17583616 495 | Estimated error at iter 40: 0.11221917 496 | Estimated error at iter 50: 0.15452155 497 | Estimated error at iter 60: 0.05433769 498 | Estimated error at iter 70: 0.14142516 499 | Estimated error at iter 80: 0.12161658 500 | Estimated error at iter 90: 0.08589034 501 | Estimated error at iter 100: 0.04456609 502 | Estimated error at iter 110: 0.06627406 503 | Estimated error at iter 120: 0.01263441 504 | Estimated error at iter 130: 0.02404821 505 | Estimated error at iter 140: 0.01970243 506 | Estimated error at iter 150: 0.01520845 507 | Estimated error at iter 160: 0.00974959 508 | Estimated error at iter 170: 0.00679367 509 | Estimated error at iter 180: 0.00519860 510 | Estimated error at iter 190: 0.00486931 511 | Estimated error at iter 200: 0.00249072 512 | Estimated error at iter 210: 0.00107930 513 | Estimated error at iter 220: 0.00131386 514 ! => CONVERGED at iter 230 with error= 0.00044127 515 |------------------------------------------------------------- 516 ! k-point # 10: ( 0.1250, 0.6250, 0.3750), 0.0312, 1 517 |------------------------------------------------------------- 518 okvan= F 519 | Norm of the initial Lanczos vector: 0.14411274E+00 520 | Estimated error at iter 10: 1.00129911 521 | Estimated error at iter 20: 0.57665966 522 | Estimated error at iter 30: 0.22043137 523 | Estimated error at iter 40: 0.28412942 524 | Estimated error at iter 50: 0.15545719 525 | Estimated error at iter 60: 0.10357794 526 | Estimated error at iter 70: 0.16250260 527 | Estimated error at iter 80: 0.05161009 528 | Estimated error at iter 90: 0.02904288 529 | Estimated error at iter 100: 0.01389425 530 | Estimated error at iter 110: 0.00739533 531 | Estimated error at iter 120: 0.01643766 532 | Estimated error at iter 130: 0.00468633 533 | Estimated error at iter 140: 0.00215271 534 | Estimated error at iter 150: 0.00107498 535 ! => CONVERGED at iter 160 with error= 0.00038933 536 |------------------------------------------------------------- 537 ! k-point # 11: ( 0.1250, 0.6250, 0.6250), 0.0312, 1 538 |------------------------------------------------------------- 539 okvan= F 540 | Norm of the initial Lanczos vector: 0.14411274E+00 541 | Estimated error at iter 10: 1.00129911 542 | Estimated error at iter 20: 0.57665966 543 | Estimated error at iter 30: 0.22043137 544 | Estimated error at iter 40: 0.28412942 545 | Estimated error at iter 50: 0.15545719 546 | Estimated error at iter 60: 0.10357794 547 | Estimated error at iter 70: 0.16250260 548 | Estimated error at iter 80: 0.05161009 549 | Estimated error at iter 90: 0.02904288 550 | Estimated error at iter 100: 0.01389425 551 | Estimated error at iter 110: 0.00739533 552 | Estimated error at iter 120: 0.01643766 553 | Estimated error at iter 130: 0.00464641 554 | Estimated error at iter 140: 0.00165306 555 | Estimated error at iter 150: 0.00103681 556 ! => CONVERGED at iter 160 with error= 0.00020123 557 |------------------------------------------------------------- 558 ! k-point # 12: ( 0.1250, 0.6250, 0.8750), 0.0312, 1 559 |------------------------------------------------------------- 560 okvan= F 561 | Norm of the initial Lanczos vector: 0.14411310E+00 562 | Estimated error at iter 10: 1.00131271 563 | Estimated error at iter 20: 0.45017219 564 | Estimated error at iter 30: 0.17583616 565 | Estimated error at iter 40: 0.11221917 566 | Estimated error at iter 50: 0.15452155 567 | Estimated error at iter 60: 0.05433769 568 | Estimated error at iter 70: 0.14142516 569 | Estimated error at iter 80: 0.12161658 570 | Estimated error at iter 90: 0.08589034 571 | Estimated error at iter 100: 0.04456609 572 | Estimated error at iter 110: 0.06627406 573 | Estimated error at iter 120: 0.01263441 574 | Estimated error at iter 130: 0.02404821 575 | Estimated error at iter 140: 0.01970242 576 | Estimated error at iter 150: 0.01520534 577 | Estimated error at iter 160: 0.00964744 578 | Estimated error at iter 170: 0.00654774 579 | Estimated error at iter 180: 0.00542616 580 | Estimated error at iter 190: 0.00485948 581 | Estimated error at iter 200: 0.00247511 582 | Estimated error at iter 210: 0.00109804 583 ! => CONVERGED at iter 220 with error= 0.00086382 584 |------------------------------------------------------------- 585 ! k-point # 13: ( 0.1250, 0.8750, 0.1250), 0.0312, 1 586 |------------------------------------------------------------- 587 okvan= F 588 | Norm of the initial Lanczos vector: 0.14411325E+00 589 | Estimated error at iter 10: 1.00133034 590 | Estimated error at iter 20: 0.35179657 591 | Estimated error at iter 30: 0.20162412 592 | Estimated error at iter 40: 0.26002509 593 | Estimated error at iter 50: 0.33840527 594 | Estimated error at iter 60: 0.05548606 595 | Estimated error at iter 70: 0.06989578 596 | Estimated error at iter 80: 0.07986895 597 | Estimated error at iter 90: 0.04553236 598 | Estimated error at iter 100: 0.02278528 599 | Estimated error at iter 110: 0.01024549 600 ! => CONVERGED at iter 120 with error= 0.00037676 601 |------------------------------------------------------------- 602 ! k-point # 14: ( 0.1250, 0.8750, 0.3750), 0.0312, 1 603 |------------------------------------------------------------- 604 okvan= F 605 | Norm of the initial Lanczos vector: 0.14411310E+00 606 | Estimated error at iter 10: 1.00131271 607 | Estimated error at iter 20: 0.45017219 608 | Estimated error at iter 30: 0.17583616 609 | Estimated error at iter 40: 0.11221917 610 | Estimated error at iter 50: 0.15452155 611 | Estimated error at iter 60: 0.05433769 612 | Estimated error at iter 70: 0.14142516 613 | Estimated error at iter 80: 0.12161658 614 | Estimated error at iter 90: 0.08589034 615 | Estimated error at iter 100: 0.04456609 616 | Estimated error at iter 110: 0.06627406 617 | Estimated error at iter 120: 0.01263441 618 | Estimated error at iter 130: 0.02404821 619 | Estimated error at iter 140: 0.01970242 620 | Estimated error at iter 150: 0.01520453 621 | Estimated error at iter 160: 0.00893639 622 | Estimated error at iter 170: 0.00583273 623 | Estimated error at iter 180: 0.00563218 624 | Estimated error at iter 190: 0.00491953 625 | Estimated error at iter 200: 0.00246518 626 | Estimated error at iter 210: 0.00108723 627 | Estimated error at iter 220: 0.00133155 628 ! => CONVERGED at iter 230 with error= 0.00043902 629 |------------------------------------------------------------- 630 ! k-point # 15: ( 0.1250, 0.8750, 0.6250), 0.0312, 1 631 |------------------------------------------------------------- 632 okvan= F 633 | Norm of the initial Lanczos vector: 0.14411310E+00 634 | Estimated error at iter 10: 1.00131271 635 | Estimated error at iter 20: 0.45017219 636 | Estimated error at iter 30: 0.17583616 637 | Estimated error at iter 40: 0.11221917 638 | Estimated error at iter 50: 0.15452155 639 | Estimated error at iter 60: 0.05433769 640 | Estimated error at iter 70: 0.14142516 641 | Estimated error at iter 80: 0.12161658 642 | Estimated error at iter 90: 0.08589034 643 | Estimated error at iter 100: 0.04456609 644 | Estimated error at iter 110: 0.06627406 645 | Estimated error at iter 120: 0.01263441 646 | Estimated error at iter 130: 0.02404821 647 | Estimated error at iter 140: 0.01970248 648 | Estimated error at iter 150: 0.01522608 649 | Estimated error at iter 160: 0.01012088 650 | Estimated error at iter 170: 0.00719733 651 | Estimated error at iter 180: 0.00502315 652 | Estimated error at iter 190: 0.00496420 653 | Estimated error at iter 200: 0.00244073 654 | Estimated error at iter 210: 0.00110897 655 | Estimated error at iter 220: 0.00122345 656 ! => CONVERGED at iter 230 with error= 0.00049703 657 |------------------------------------------------------------- 658 ! k-point # 16: ( 0.1250, 0.8750, 0.8750), 0.0312, 1 659 |------------------------------------------------------------- 660 okvan= F 661 | Norm of the initial Lanczos vector: 0.14411325E+00 662 | Estimated error at iter 10: 1.00133034 663 | Estimated error at iter 20: 0.35179657 664 | Estimated error at iter 30: 0.20162412 665 | Estimated error at iter 40: 0.26002509 666 | Estimated error at iter 50: 0.33840527 667 | Estimated error at iter 60: 0.05548606 668 | Estimated error at iter 70: 0.06989578 669 | Estimated error at iter 80: 0.07986895 670 | Estimated error at iter 90: 0.04553236 671 | Estimated error at iter 100: 0.02278528 672 | Estimated error at iter 110: 0.01024549 673 ! => CONVERGED at iter 120 with error= 0.00037420 674 |------------------------------------------------------------- 675 ! k-point # 17: ( 0.3750, 0.1250, 0.1250), 0.0312, 1 676 |------------------------------------------------------------- 677 okvan= F 678 | Norm of the initial Lanczos vector: 0.14411276E+00 679 | Estimated error at iter 10: 1.00126765 680 | Estimated error at iter 20: 0.41081254 681 | Estimated error at iter 30: 0.18035872 682 | Estimated error at iter 40: 0.25437638 683 | Estimated error at iter 50: 0.17273643 684 | Estimated error at iter 60: 0.24986831 685 | Estimated error at iter 70: 0.11137262 686 | Estimated error at iter 80: 0.04749100 687 | Estimated error at iter 90: 0.06595277 688 | Estimated error at iter 100: 0.04581439 689 | Estimated error at iter 110: 0.01571790 690 | Estimated error at iter 120: 0.02792685 691 | Estimated error at iter 130: 0.01657765 692 | Estimated error at iter 140: 0.00669972 693 | Estimated error at iter 150: 0.00365299 694 | Estimated error at iter 160: 0.00303045 695 ! => CONVERGED at iter 170 with error= 0.00006727 696 |------------------------------------------------------------- 697 ! k-point # 18: ( 0.3750, 0.1250, 0.3750), 0.0312, 1 698 |------------------------------------------------------------- 699 okvan= F 700 | Norm of the initial Lanczos vector: 0.14411238E+00 701 | Estimated error at iter 10: 1.00126686 702 | Estimated error at iter 20: 0.32783259 703 | Estimated error at iter 30: 0.36124054 704 | Estimated error at iter 40: 0.14545661 705 | Estimated error at iter 50: 0.15207715 706 | Estimated error at iter 60: 0.13623764 707 | Estimated error at iter 70: 0.04831103 708 | Estimated error at iter 80: 0.09456075 709 | Estimated error at iter 90: 0.11288993 710 | Estimated error at iter 100: 0.05042268 711 | Estimated error at iter 110: 0.02291275 712 | Estimated error at iter 120: 0.02519233 713 | Estimated error at iter 130: 0.00973800 714 | Estimated error at iter 140: 0.01263868 715 | Estimated error at iter 150: 0.00525470 716 | Estimated error at iter 160: 0.00715796 717 | Estimated error at iter 170: 0.00277528 718 | Estimated error at iter 180: 0.00274432 719 | Estimated error at iter 190: 0.00258914 720 ! => CONVERGED at iter 200 with error= 0.00033215 721 |------------------------------------------------------------- 722 ! k-point # 19: ( 0.3750, 0.1250, 0.6250), 0.0312, 1 723 |------------------------------------------------------------- 724 okvan= F 725 | Norm of the initial Lanczos vector: 0.14411238E+00 726 | Estimated error at iter 10: 1.00126686 727 | Estimated error at iter 20: 0.32783259 728 | Estimated error at iter 30: 0.36124054 729 | Estimated error at iter 40: 0.14545661 730 | Estimated error at iter 50: 0.15207715 731 | Estimated error at iter 60: 0.13623764 732 | Estimated error at iter 70: 0.04831103 733 | Estimated error at iter 80: 0.09456075 734 | Estimated error at iter 90: 0.11288993 735 | Estimated error at iter 100: 0.05042268 736 | Estimated error at iter 110: 0.02291275 737 | Estimated error at iter 120: 0.02519233 738 | Estimated error at iter 130: 0.00973800 739 | Estimated error at iter 140: 0.01263867 740 | Estimated error at iter 150: 0.00525461 741 | Estimated error at iter 160: 0.00713204 742 | Estimated error at iter 170: 0.00281926 743 | Estimated error at iter 180: 0.00291293 744 | Estimated error at iter 190: 0.00259105 745 ! => CONVERGED at iter 200 with error= 0.00026873 746 |------------------------------------------------------------- 747 ! k-point # 20: ( 0.3750, 0.1250, 0.8750), 0.0312, 1 748 |------------------------------------------------------------- 749 okvan= F 750 | Norm of the initial Lanczos vector: 0.14411276E+00 751 | Estimated error at iter 10: 1.00126765 752 | Estimated error at iter 20: 0.41081254 753 | Estimated error at iter 30: 0.18035872 754 | Estimated error at iter 40: 0.25437638 755 | Estimated error at iter 50: 0.17273643 756 | Estimated error at iter 60: 0.24986831 757 | Estimated error at iter 70: 0.11137262 758 | Estimated error at iter 80: 0.04749100 759 | Estimated error at iter 90: 0.06595277 760 | Estimated error at iter 100: 0.04581439 761 | Estimated error at iter 110: 0.01571790 762 | Estimated error at iter 120: 0.02792688 763 | Estimated error at iter 130: 0.01676271 764 | Estimated error at iter 140: 0.00740582 765 | Estimated error at iter 150: 0.00365978 766 | Estimated error at iter 160: 0.00300534 767 ! => CONVERGED at iter 170 with error= 0.00008271 768 |------------------------------------------------------------- 769 ! k-point # 21: ( 0.3750, 0.3750, 0.1250), 0.0312, 1 770 |------------------------------------------------------------- 771 okvan= F 772 | Norm of the initial Lanczos vector: 0.14411238E+00 773 | Estimated error at iter 10: 1.00126686 774 | Estimated error at iter 20: 0.32783259 775 | Estimated error at iter 30: 0.36124054 776 | Estimated error at iter 40: 0.14545661 777 | Estimated error at iter 50: 0.15207715 778 | Estimated error at iter 60: 0.13623764 779 | Estimated error at iter 70: 0.04831103 780 | Estimated error at iter 80: 0.09456075 781 | Estimated error at iter 90: 0.11288993 782 | Estimated error at iter 100: 0.05042268 783 | Estimated error at iter 110: 0.02291275 784 | Estimated error at iter 120: 0.02519233 785 | Estimated error at iter 130: 0.00973800 786 | Estimated error at iter 140: 0.01263868 787 | Estimated error at iter 150: 0.00525517 788 | Estimated error at iter 160: 0.00737563 789 | Estimated error at iter 170: 0.00278023 790 | Estimated error at iter 180: 0.00226007 791 | Estimated error at iter 190: 0.00259370 792 ! => CONVERGED at iter 200 with error= 0.00025115 793 |------------------------------------------------------------- 794 ! k-point # 22: ( 0.3750, 0.3750, 0.3750), 0.0312, 1 795 |------------------------------------------------------------- 796 okvan= F 797 | Norm of the initial Lanczos vector: 0.14411279E+00 798 | Estimated error at iter 10: 1.00127694 799 | Estimated error at iter 20: 0.47157252 800 | Estimated error at iter 30: 0.36895267 801 | Estimated error at iter 40: 0.20762608 802 | Estimated error at iter 50: 0.03239795 803 | Estimated error at iter 60: 0.10625964 804 | Estimated error at iter 70: 0.08659383 805 | Estimated error at iter 80: 0.03003505 806 | Estimated error at iter 90: 0.04279739 807 | Estimated error at iter 100: 0.00982961 808 | Estimated error at iter 110: 0.00858121 809 | Estimated error at iter 120: 0.00127602 810 | Estimated error at iter 130: 0.00149084 811 ! => CONVERGED at iter 140 with error= 0.00070581 812 |------------------------------------------------------------- 813 ! k-point # 23: ( 0.3750, 0.3750, 0.6250), 0.0312, 1 814 |------------------------------------------------------------- 815 okvan= F 816 | Norm of the initial Lanczos vector: 0.14411279E+00 817 | Estimated error at iter 10: 1.00127694 818 | Estimated error at iter 20: 0.47157252 819 | Estimated error at iter 30: 0.36895267 820 | Estimated error at iter 40: 0.20762608 821 | Estimated error at iter 50: 0.03239795 822 | Estimated error at iter 60: 0.10625964 823 | Estimated error at iter 70: 0.08659383 824 | Estimated error at iter 80: 0.03003505 825 | Estimated error at iter 90: 0.04279739 826 | Estimated error at iter 100: 0.00982961 827 | Estimated error at iter 110: 0.00858121 828 | Estimated error at iter 120: 0.00127602 829 | Estimated error at iter 130: 0.00149118 830 ! => CONVERGED at iter 140 with error= 0.00070779 831 |------------------------------------------------------------- 832 ! k-point # 24: ( 0.3750, 0.3750, 0.8750), 0.0312, 1 833 |------------------------------------------------------------- 834 okvan= F 835 | Norm of the initial Lanczos vector: 0.14411238E+00 836 | Estimated error at iter 10: 1.00126686 837 | Estimated error at iter 20: 0.32783259 838 | Estimated error at iter 30: 0.36124054 839 | Estimated error at iter 40: 0.14545661 840 | Estimated error at iter 50: 0.15207715 841 | Estimated error at iter 60: 0.13623764 842 | Estimated error at iter 70: 0.04831103 843 | Estimated error at iter 80: 0.09456075 844 | Estimated error at iter 90: 0.11288993 845 | Estimated error at iter 100: 0.05042268 846 | Estimated error at iter 110: 0.02291275 847 | Estimated error at iter 120: 0.02519233 848 | Estimated error at iter 130: 0.00973800 849 | Estimated error at iter 140: 0.01263867 850 | Estimated error at iter 150: 0.00525459 851 | Estimated error at iter 160: 0.00712510 852 | Estimated error at iter 170: 0.00281832 853 | Estimated error at iter 180: 0.00294493 854 | Estimated error at iter 190: 0.00273804 855 ! => CONVERGED at iter 200 with error= 0.00051491 856 |------------------------------------------------------------- 857 ! k-point # 25: ( 0.3750, 0.6250, 0.1250), 0.0312, 1 858 |------------------------------------------------------------- 859 okvan= F 860 | Norm of the initial Lanczos vector: 0.14411238E+00 861 | Estimated error at iter 10: 1.00126686 862 | Estimated error at iter 20: 0.32783259 863 | Estimated error at iter 30: 0.36124054 864 | Estimated error at iter 40: 0.14545661 865 | Estimated error at iter 50: 0.15207715 866 | Estimated error at iter 60: 0.13623764 867 | Estimated error at iter 70: 0.04831103 868 | Estimated error at iter 80: 0.09456075 869 | Estimated error at iter 90: 0.11288993 870 | Estimated error at iter 100: 0.05042268 871 | Estimated error at iter 110: 0.02291275 872 | Estimated error at iter 120: 0.02519233 873 | Estimated error at iter 130: 0.00973800 874 | Estimated error at iter 140: 0.01263869 875 | Estimated error at iter 150: 0.00525556 876 | Estimated error at iter 160: 0.00754002 877 | Estimated error at iter 170: 0.00285193 878 | Estimated error at iter 180: 0.00210685 879 | Estimated error at iter 190: 0.00258340 880 ! => CONVERGED at iter 200 with error= 0.00024996 881 |------------------------------------------------------------- 882 ! k-point # 26: ( 0.3750, 0.6250, 0.3750), 0.0312, 1 883 |------------------------------------------------------------- 884 okvan= F 885 | Norm of the initial Lanczos vector: 0.14411279E+00 886 | Estimated error at iter 10: 1.00127694 887 | Estimated error at iter 20: 0.47157252 888 | Estimated error at iter 30: 0.36895267 889 | Estimated error at iter 40: 0.20762608 890 | Estimated error at iter 50: 0.03239795 891 | Estimated error at iter 60: 0.10625964 892 | Estimated error at iter 70: 0.08659383 893 | Estimated error at iter 80: 0.03003505 894 | Estimated error at iter 90: 0.04279739 895 | Estimated error at iter 100: 0.00982961 896 | Estimated error at iter 110: 0.00858121 897 | Estimated error at iter 120: 0.00127602 898 | Estimated error at iter 130: 0.00149205 899 ! => CONVERGED at iter 140 with error= 0.00071124 900 |------------------------------------------------------------- 901 ! k-point # 27: ( 0.3750, 0.6250, 0.6250), 0.0312, 1 902 |------------------------------------------------------------- 903 okvan= F 904 | Norm of the initial Lanczos vector: 0.14411279E+00 905 | Estimated error at iter 10: 1.00127694 906 | Estimated error at iter 20: 0.47157252 907 | Estimated error at iter 30: 0.36895267 908 | Estimated error at iter 40: 0.20762608 909 | Estimated error at iter 50: 0.03239795 910 | Estimated error at iter 60: 0.10625964 911 | Estimated error at iter 70: 0.08659383 912 | Estimated error at iter 80: 0.03003505 913 | Estimated error at iter 90: 0.04279739 914 | Estimated error at iter 100: 0.00982961 915 | Estimated error at iter 110: 0.00858121 916 | Estimated error at iter 120: 0.00127602 917 | Estimated error at iter 130: 0.00149004 918 ! => CONVERGED at iter 140 with error= 0.00070393 919 |------------------------------------------------------------- 920 ! k-point # 28: ( 0.3750, 0.6250, 0.8750), 0.0312, 1 921 |------------------------------------------------------------- 922 okvan= F 923 | Norm of the initial Lanczos vector: 0.14411238E+00 924 | Estimated error at iter 10: 1.00126686 925 | Estimated error at iter 20: 0.32783259 926 | Estimated error at iter 30: 0.36124054 927 | Estimated error at iter 40: 0.14545661 928 | Estimated error at iter 50: 0.15207715 929 | Estimated error at iter 60: 0.13623764 930 | Estimated error at iter 70: 0.04831103 931 | Estimated error at iter 80: 0.09456075 932 | Estimated error at iter 90: 0.11288993 933 | Estimated error at iter 100: 0.05042268 934 | Estimated error at iter 110: 0.02291275 935 | Estimated error at iter 120: 0.02519233 936 | Estimated error at iter 130: 0.00973800 937 | Estimated error at iter 140: 0.01263868 938 | Estimated error at iter 150: 0.00525487 939 | Estimated error at iter 160: 0.00723005 940 | Estimated error at iter 170: 0.00273830 941 | Estimated error at iter 180: 0.00249589 942 | Estimated error at iter 190: 0.00259349 943 ! => CONVERGED at iter 200 with error= 0.00018864 944 |------------------------------------------------------------- 945 ! k-point # 29: ( 0.3750, 0.8750, 0.1250), 0.0312, 1 946 |------------------------------------------------------------- 947 okvan= F 948 | Norm of the initial Lanczos vector: 0.14411276E+00 949 | Estimated error at iter 10: 1.00126765 950 | Estimated error at iter 20: 0.41081254 951 | Estimated error at iter 30: 0.18035872 952 | Estimated error at iter 40: 0.25437638 953 | Estimated error at iter 50: 0.17273643 954 | Estimated error at iter 60: 0.24986831 955 | Estimated error at iter 70: 0.11137262 956 | Estimated error at iter 80: 0.04749100 957 | Estimated error at iter 90: 0.06595277 958 | Estimated error at iter 100: 0.04581439 959 | Estimated error at iter 110: 0.01571790 960 | Estimated error at iter 120: 0.02792690 961 | Estimated error at iter 130: 0.01654247 962 | Estimated error at iter 140: 0.00789164 963 | Estimated error at iter 150: 0.00383535 964 | Estimated error at iter 160: 0.00303038 965 ! => CONVERGED at iter 170 with error= 0.00006981 966 |------------------------------------------------------------- 967 ! k-point # 30: ( 0.3750, 0.8750, 0.3750), 0.0312, 1 968 |------------------------------------------------------------- 969 okvan= F 970 | Norm of the initial Lanczos vector: 0.14411238E+00 971 | Estimated error at iter 10: 1.00126686 972 | Estimated error at iter 20: 0.32783259 973 | Estimated error at iter 30: 0.36124054 974 | Estimated error at iter 40: 0.14545661 975 | Estimated error at iter 50: 0.15207715 976 | Estimated error at iter 60: 0.13623764 977 | Estimated error at iter 70: 0.04831103 978 | Estimated error at iter 80: 0.09456075 979 | Estimated error at iter 90: 0.11288993 980 | Estimated error at iter 100: 0.05042268 981 | Estimated error at iter 110: 0.02291275 982 | Estimated error at iter 120: 0.02519233 983 | Estimated error at iter 130: 0.00973800 984 | Estimated error at iter 140: 0.01263868 985 | Estimated error at iter 150: 0.00525533 986 | Estimated error at iter 160: 0.00744621 987 | Estimated error at iter 170: 0.00281104 988 | Estimated error at iter 180: 0.00217379 989 | Estimated error at iter 190: 0.00260450 990 ! => CONVERGED at iter 200 with error= 0.00021845 991 |------------------------------------------------------------- 992 ! k-point # 31: ( 0.3750, 0.8750, 0.6250), 0.0312, 1 993 |------------------------------------------------------------- 994 okvan= F 995 | Norm of the initial Lanczos vector: 0.14411238E+00 996 | Estimated error at iter 10: 1.00126686 997 | Estimated error at iter 20: 0.32783259 998 | Estimated error at iter 30: 0.36124054 999 | Estimated error at iter 40: 0.14545661 1000 | Estimated error at iter 50: 0.15207715 1001 | Estimated error at iter 60: 0.13623764 1002 | Estimated error at iter 70: 0.04831103 1003 | Estimated error at iter 80: 0.09456075 1004 | Estimated error at iter 90: 0.11288993 1005 | Estimated error at iter 100: 0.05042268 1006 | Estimated error at iter 110: 0.02291275 1007 | Estimated error at iter 120: 0.02519233 1008 | Estimated error at iter 130: 0.00973800 1009 | Estimated error at iter 140: 0.01263869 1010 | Estimated error at iter 150: 0.00525553 1011 | Estimated error at iter 160: 0.00752858 1012 | Estimated error at iter 170: 0.00284714 1013 | Estimated error at iter 180: 0.00211199 1014 | Estimated error at iter 190: 0.00256885 1015 ! => CONVERGED at iter 200 with error= 0.00014407 1016 |------------------------------------------------------------- 1017 ! k-point # 32: ( 0.3750, 0.8750, 0.8750), 0.0312, 1 1018 |------------------------------------------------------------- 1019 okvan= F 1020 | Norm of the initial Lanczos vector: 0.14411276E+00 1021 | Estimated error at iter 10: 1.00126765 1022 | Estimated error at iter 20: 0.41081254 1023 | Estimated error at iter 30: 0.18035872 1024 | Estimated error at iter 40: 0.25437638 1025 | Estimated error at iter 50: 0.17273643 1026 | Estimated error at iter 60: 0.24986831 1027 | Estimated error at iter 70: 0.11137262 1028 | Estimated error at iter 80: 0.04749100 1029 | Estimated error at iter 90: 0.06595277 1030 | Estimated error at iter 100: 0.04581439 1031 | Estimated error at iter 110: 0.01571790 1032 | Estimated error at iter 120: 0.02792690 1033 | Estimated error at iter 130: 0.01651741 1034 | Estimated error at iter 140: 0.00803548 1035 | Estimated error at iter 150: 0.00399467 1036 | Estimated error at iter 160: 0.00301010 1037 ! => CONVERGED at iter 170 with error= 0.00007630 1038 |------------------------------------------------------------- 1039 ! k-point # 33: ( 0.6250, 0.1250, 0.1250), 0.0312, 1 1040 |------------------------------------------------------------- 1041 okvan= F 1042 | Norm of the initial Lanczos vector: 0.14411276E+00 1043 | Estimated error at iter 10: 1.00126765 1044 | Estimated error at iter 20: 0.41081254 1045 | Estimated error at iter 30: 0.18035872 1046 | Estimated error at iter 40: 0.25437638 1047 | Estimated error at iter 50: 0.17273643 1048 | Estimated error at iter 60: 0.24986831 1049 | Estimated error at iter 70: 0.11137262 1050 | Estimated error at iter 80: 0.04749100 1051 | Estimated error at iter 90: 0.06595277 1052 | Estimated error at iter 100: 0.04581439 1053 | Estimated error at iter 110: 0.01571790 1054 | Estimated error at iter 120: 0.02792688 1055 | Estimated error at iter 130: 0.01676604 1056 | Estimated error at iter 140: 0.00755073 1057 | Estimated error at iter 150: 0.00387498 1058 | Estimated error at iter 160: 0.00301399 1059 ! => CONVERGED at iter 170 with error= 0.00007826 1060 |------------------------------------------------------------- 1061 ! k-point # 34: ( 0.6250, 0.1250, 0.3750), 0.0312, 1 1062 |------------------------------------------------------------- 1063 okvan= F 1064 | Norm of the initial Lanczos vector: 0.14411238E+00 1065 | Estimated error at iter 10: 1.00126686 1066 | Estimated error at iter 20: 0.32783259 1067 | Estimated error at iter 30: 0.36124054 1068 | Estimated error at iter 40: 0.14545661 1069 | Estimated error at iter 50: 0.15207715 1070 | Estimated error at iter 60: 0.13623764 1071 | Estimated error at iter 70: 0.04831103 1072 | Estimated error at iter 80: 0.09456075 1073 | Estimated error at iter 90: 0.11288993 1074 | Estimated error at iter 100: 0.05042268 1075 | Estimated error at iter 110: 0.02291275 1076 | Estimated error at iter 120: 0.02519233 1077 | Estimated error at iter 130: 0.00973800 1078 | Estimated error at iter 140: 0.01263867 1079 | Estimated error at iter 150: 0.00525458 1080 | Estimated error at iter 160: 0.00712343 1081 | Estimated error at iter 170: 0.00281132 1082 | Estimated error at iter 180: 0.00295706 1083 | Estimated error at iter 190: 0.00258319 1084 ! => CONVERGED at iter 200 with error= 0.00013739 1085 |------------------------------------------------------------- 1086 ! k-point # 35: ( 0.6250, 0.1250, 0.6250), 0.0312, 1 1087 |------------------------------------------------------------- 1088 okvan= F 1089 | Norm of the initial Lanczos vector: 0.14411238E+00 1090 | Estimated error at iter 10: 1.00126686 1091 | Estimated error at iter 20: 0.32783259 1092 | Estimated error at iter 30: 0.36124054 1093 | Estimated error at iter 40: 0.14545661 1094 | Estimated error at iter 50: 0.15207715 1095 | Estimated error at iter 60: 0.13623764 1096 | Estimated error at iter 70: 0.04831103 1097 | Estimated error at iter 80: 0.09456075 1098 | Estimated error at iter 90: 0.11288993 1099 | Estimated error at iter 100: 0.05042268 1100 | Estimated error at iter 110: 0.02291275 1101 | Estimated error at iter 120: 0.02519233 1102 | Estimated error at iter 130: 0.00973800 1103 | Estimated error at iter 140: 0.01263869 1104 | Estimated error at iter 150: 0.00525591 1105 | Estimated error at iter 160: 0.00766145 1106 | Estimated error at iter 170: 0.00289648 1107 | Estimated error at iter 180: 0.00203239 1108 | Estimated error at iter 190: 0.00257927 1109 ! => CONVERGED at iter 200 with error= 0.00029221 1110 |------------------------------------------------------------- 1111 ! k-point # 36: ( 0.6250, 0.1250, 0.8750), 0.0312, 1 1112 |------------------------------------------------------------- 1113 okvan= F 1114 | Norm of the initial Lanczos vector: 0.14411276E+00 1115 | Estimated error at iter 10: 1.00126765 1116 | Estimated error at iter 20: 0.41081254 1117 | Estimated error at iter 30: 0.18035872 1118 | Estimated error at iter 40: 0.25437638 1119 | Estimated error at iter 50: 0.17273643 1120 | Estimated error at iter 60: 0.24986831 1121 | Estimated error at iter 70: 0.11137262 1122 | Estimated error at iter 80: 0.04749100 1123 | Estimated error at iter 90: 0.06595277 1124 | Estimated error at iter 100: 0.04581439 1125 | Estimated error at iter 110: 0.01571790 1126 | Estimated error at iter 120: 0.02792683 1127 | Estimated error at iter 130: 0.01631548 1128 | Estimated error at iter 140: 0.00586219 1129 | Estimated error at iter 150: 0.00337093 1130 | Estimated error at iter 160: 0.00297154 1131 ! => CONVERGED at iter 170 with error= 0.00007632 1132 |------------------------------------------------------------- 1133 ! k-point # 37: ( 0.6250, 0.3750, 0.1250), 0.0312, 1 1134 |------------------------------------------------------------- 1135 okvan= F 1136 | Norm of the initial Lanczos vector: 0.14411238E+00 1137 | Estimated error at iter 10: 1.00126686 1138 | Estimated error at iter 20: 0.32783259 1139 | Estimated error at iter 30: 0.36124054 1140 | Estimated error at iter 40: 0.14545661 1141 | Estimated error at iter 50: 0.15207715 1142 | Estimated error at iter 60: 0.13623764 1143 | Estimated error at iter 70: 0.04831103 1144 | Estimated error at iter 80: 0.09456075 1145 | Estimated error at iter 90: 0.11288993 1146 | Estimated error at iter 100: 0.05042268 1147 | Estimated error at iter 110: 0.02291275 1148 | Estimated error at iter 120: 0.02519233 1149 | Estimated error at iter 130: 0.00973800 1150 | Estimated error at iter 140: 0.01263868 1151 | Estimated error at iter 150: 0.00525510 1152 | Estimated error at iter 160: 0.00734394 1153 | Estimated error at iter 170: 0.00276757 1154 | Estimated error at iter 180: 0.00228455 1155 | Estimated error at iter 190: 0.00257882 1156 ! => CONVERGED at iter 200 with error= 0.00018540 1157 |------------------------------------------------------------- 1158 ! k-point # 38: ( 0.6250, 0.3750, 0.3750), 0.0312, 1 1159 |------------------------------------------------------------- 1160 okvan= F 1161 | Norm of the initial Lanczos vector: 0.14411279E+00 1162 | Estimated error at iter 10: 1.00127694 1163 | Estimated error at iter 20: 0.47157252 1164 | Estimated error at iter 30: 0.36895267 1165 | Estimated error at iter 40: 0.20762608 1166 | Estimated error at iter 50: 0.03239795 1167 | Estimated error at iter 60: 0.10625964 1168 | Estimated error at iter 70: 0.08659383 1169 | Estimated error at iter 80: 0.03003505 1170 | Estimated error at iter 90: 0.04279739 1171 | Estimated error at iter 100: 0.00982961 1172 | Estimated error at iter 110: 0.00858121 1173 | Estimated error at iter 120: 0.00127602 1174 | Estimated error at iter 130: 0.00148942 1175 ! => CONVERGED at iter 140 with error= 0.00072482 1176 |------------------------------------------------------------- 1177 ! k-point # 39: ( 0.6250, 0.3750, 0.6250), 0.0312, 1 1178 |------------------------------------------------------------- 1179 okvan= F 1180 | Norm of the initial Lanczos vector: 0.14411279E+00 1181 | Estimated error at iter 10: 1.00127694 1182 | Estimated error at iter 20: 0.47157252 1183 | Estimated error at iter 30: 0.36895267 1184 | Estimated error at iter 40: 0.20762608 1185 | Estimated error at iter 50: 0.03239795 1186 | Estimated error at iter 60: 0.10625964 1187 | Estimated error at iter 70: 0.08659383 1188 | Estimated error at iter 80: 0.03003505 1189 | Estimated error at iter 90: 0.04279739 1190 | Estimated error at iter 100: 0.00982961 1191 | Estimated error at iter 110: 0.00858121 1192 | Estimated error at iter 120: 0.00127602 1193 | Estimated error at iter 130: 0.00148998 1194 ! => CONVERGED at iter 140 with error= 0.00070471 1195 |------------------------------------------------------------- 1196 ! k-point # 40: ( 0.6250, 0.3750, 0.8750), 0.0312, 1 1197 |------------------------------------------------------------- 1198 okvan= F 1199 | Norm of the initial Lanczos vector: 0.14411238E+00 1200 | Estimated error at iter 10: 1.00126686 1201 | Estimated error at iter 20: 0.32783259 1202 | Estimated error at iter 30: 0.36124054 1203 | Estimated error at iter 40: 0.14545661 1204 | Estimated error at iter 50: 0.15207715 1205 | Estimated error at iter 60: 0.13623764 1206 | Estimated error at iter 70: 0.04831103 1207 | Estimated error at iter 80: 0.09456075 1208 | Estimated error at iter 90: 0.11288993 1209 | Estimated error at iter 100: 0.05042268 1210 | Estimated error at iter 110: 0.02291275 1211 | Estimated error at iter 120: 0.02519233 1212 | Estimated error at iter 130: 0.00973800 1213 | Estimated error at iter 140: 0.01263868 1214 | Estimated error at iter 150: 0.00525489 1215 | Estimated error at iter 160: 0.00723998 1216 | Estimated error at iter 170: 0.00273923 1217 | Estimated error at iter 180: 0.00246257 1218 | Estimated error at iter 190: 0.00257390 1219 ! => CONVERGED at iter 200 with error= 0.00035668 1220 |------------------------------------------------------------- 1221 ! k-point # 41: ( 0.6250, 0.6250, 0.1250), 0.0312, 1 1222 |------------------------------------------------------------- 1223 okvan= F 1224 | Norm of the initial Lanczos vector: 0.14411238E+00 1225 | Estimated error at iter 10: 1.00126686 1226 | Estimated error at iter 20: 0.32783259 1227 | Estimated error at iter 30: 0.36124054 1228 | Estimated error at iter 40: 0.14545661 1229 | Estimated error at iter 50: 0.15207715 1230 | Estimated error at iter 60: 0.13623764 1231 | Estimated error at iter 70: 0.04831103 1232 | Estimated error at iter 80: 0.09456075 1233 | Estimated error at iter 90: 0.11288993 1234 | Estimated error at iter 100: 0.05042268 1235 | Estimated error at iter 110: 0.02291275 1236 | Estimated error at iter 120: 0.02519233 1237 | Estimated error at iter 130: 0.00973800 1238 | Estimated error at iter 140: 0.01263867 1239 | Estimated error at iter 150: 0.00525463 1240 | Estimated error at iter 160: 0.00713776 1241 | Estimated error at iter 170: 0.00280955 1242 | Estimated error at iter 180: 0.00287229 1243 | Estimated error at iter 190: 0.00259286 1244 ! => CONVERGED at iter 200 with error= 0.00005002 1245 |------------------------------------------------------------- 1246 ! k-point # 42: ( 0.6250, 0.6250, 0.3750), 0.0312, 1 1247 |------------------------------------------------------------- 1248 okvan= F 1249 | Norm of the initial Lanczos vector: 0.14411279E+00 1250 | Estimated error at iter 10: 1.00127694 1251 | Estimated error at iter 20: 0.47157252 1252 | Estimated error at iter 30: 0.36895267 1253 | Estimated error at iter 40: 0.20762608 1254 | Estimated error at iter 50: 0.03239795 1255 | Estimated error at iter 60: 0.10625964 1256 | Estimated error at iter 70: 0.08659383 1257 | Estimated error at iter 80: 0.03003505 1258 | Estimated error at iter 90: 0.04279739 1259 | Estimated error at iter 100: 0.00982961 1260 | Estimated error at iter 110: 0.00858121 1261 | Estimated error at iter 120: 0.00127602 1262 | Estimated error at iter 130: 0.00148959 1263 ! => CONVERGED at iter 140 with error= 0.00072475 1264 |------------------------------------------------------------- 1265 ! k-point # 43: ( 0.6250, 0.6250, 0.6250), 0.0312, 1 1266 |------------------------------------------------------------- 1267 okvan= F 1268 | Norm of the initial Lanczos vector: 0.14411279E+00 1269 | Estimated error at iter 10: 1.00127694 1270 | Estimated error at iter 20: 0.47157252 1271 | Estimated error at iter 30: 0.36895267 1272 | Estimated error at iter 40: 0.20762608 1273 | Estimated error at iter 50: 0.03239795 1274 | Estimated error at iter 60: 0.10625964 1275 | Estimated error at iter 70: 0.08659383 1276 | Estimated error at iter 80: 0.03003505 1277 | Estimated error at iter 90: 0.04279739 1278 | Estimated error at iter 100: 0.00982961 1279 | Estimated error at iter 110: 0.00858121 1280 | Estimated error at iter 120: 0.00127602 1281 | Estimated error at iter 130: 0.00148941 1282 ! => CONVERGED at iter 140 with error= 0.00072169 1283 |------------------------------------------------------------- 1284 ! k-point # 44: ( 0.6250, 0.6250, 0.8750), 0.0312, 1 1285 |------------------------------------------------------------- 1286 okvan= F 1287 | Norm of the initial Lanczos vector: 0.14411238E+00 1288 | Estimated error at iter 10: 1.00126686 1289 | Estimated error at iter 20: 0.32783259 1290 | Estimated error at iter 30: 0.36124054 1291 | Estimated error at iter 40: 0.14545661 1292 | Estimated error at iter 50: 0.15207715 1293 | Estimated error at iter 60: 0.13623764 1294 | Estimated error at iter 70: 0.04831103 1295 | Estimated error at iter 80: 0.09456075 1296 | Estimated error at iter 90: 0.11288993 1297 | Estimated error at iter 100: 0.05042268 1298 | Estimated error at iter 110: 0.02291275 1299 | Estimated error at iter 120: 0.02519233 1300 | Estimated error at iter 130: 0.00973800 1301 | Estimated error at iter 140: 0.01263868 1302 | Estimated error at iter 150: 0.00525476 1303 | Estimated error at iter 160: 0.00718187 1304 | Estimated error at iter 170: 0.00275089 1305 | Estimated error at iter 180: 0.00263590 1306 | Estimated error at iter 190: 0.00258319 1307 ! => CONVERGED at iter 200 with error= 0.00006896 1308 |------------------------------------------------------------- 1309 ! k-point # 45: ( 0.6250, 0.8750, 0.1250), 0.0312, 1 1310 |------------------------------------------------------------- 1311 okvan= F 1312 | Norm of the initial Lanczos vector: 0.14411276E+00 1313 | Estimated error at iter 10: 1.00126765 1314 | Estimated error at iter 20: 0.41081254 1315 | Estimated error at iter 30: 0.18035872 1316 | Estimated error at iter 40: 0.25437638 1317 | Estimated error at iter 50: 0.17273643 1318 | Estimated error at iter 60: 0.24986831 1319 | Estimated error at iter 70: 0.11137262 1320 | Estimated error at iter 80: 0.04749100 1321 | Estimated error at iter 90: 0.06595277 1322 | Estimated error at iter 100: 0.04581439 1323 | Estimated error at iter 110: 0.01571790 1324 | Estimated error at iter 120: 0.02792689 1325 | Estimated error at iter 130: 0.01664016 1326 | Estimated error at iter 140: 0.00782708 1327 | Estimated error at iter 150: 0.00384419 1328 | Estimated error at iter 160: 0.00302606 1329 ! => CONVERGED at iter 170 with error= 0.00007725 1330 |------------------------------------------------------------- 1331 ! k-point # 46: ( 0.6250, 0.8750, 0.3750), 0.0312, 1 1332 |------------------------------------------------------------- 1333 okvan= F 1334 | Norm of the initial Lanczos vector: 0.14411238E+00 1335 | Estimated error at iter 10: 1.00126686 1336 | Estimated error at iter 20: 0.32783259 1337 | Estimated error at iter 30: 0.36124054 1338 | Estimated error at iter 40: 0.14545661 1339 | Estimated error at iter 50: 0.15207715 1340 | Estimated error at iter 60: 0.13623764 1341 | Estimated error at iter 70: 0.04831103 1342 | Estimated error at iter 80: 0.09456075 1343 | Estimated error at iter 90: 0.11288993 1344 | Estimated error at iter 100: 0.05042268 1345 | Estimated error at iter 110: 0.02291275 1346 | Estimated error at iter 120: 0.02519233 1347 | Estimated error at iter 130: 0.00973800 1348 | Estimated error at iter 140: 0.01263867 1349 | Estimated error at iter 150: 0.00525466 1350 | Estimated error at iter 160: 0.00714727 1351 | Estimated error at iter 170: 0.00279203 1352 | Estimated error at iter 180: 0.00280121 1353 | Estimated error at iter 190: 0.00257699 1354 ! => CONVERGED at iter 200 with error= 0.00018289 1355 |------------------------------------------------------------- 1356 ! k-point # 47: ( 0.6250, 0.8750, 0.6250), 0.0312, 1 1357 |------------------------------------------------------------- 1358 okvan= F 1359 | Norm of the initial Lanczos vector: 0.14411238E+00 1360 | Estimated error at iter 10: 1.00126686 1361 | Estimated error at iter 20: 0.32783259 1362 | Estimated error at iter 30: 0.36124054 1363 | Estimated error at iter 40: 0.14545661 1364 | Estimated error at iter 50: 0.15207715 1365 | Estimated error at iter 60: 0.13623764 1366 | Estimated error at iter 70: 0.04831103 1367 | Estimated error at iter 80: 0.09456075 1368 | Estimated error at iter 90: 0.11288993 1369 | Estimated error at iter 100: 0.05042268 1370 | Estimated error at iter 110: 0.02291275 1371 | Estimated error at iter 120: 0.02519233 1372 | Estimated error at iter 130: 0.00973800 1373 | Estimated error at iter 140: 0.01263868 1374 | Estimated error at iter 150: 0.00525516 1375 | Estimated error at iter 160: 0.00737077 1376 | Estimated error at iter 170: 0.00277820 1377 | Estimated error at iter 180: 0.00225120 1378 | Estimated error at iter 190: 0.00259112 1379 ! => CONVERGED at iter 200 with error= 0.00041949 1380 |------------------------------------------------------------- 1381 ! k-point # 48: ( 0.6250, 0.8750, 0.8750), 0.0312, 1 1382 |------------------------------------------------------------- 1383 okvan= F 1384 | Norm of the initial Lanczos vector: 0.14411276E+00 1385 | Estimated error at iter 10: 1.00126765 1386 | Estimated error at iter 20: 0.41081254 1387 | Estimated error at iter 30: 0.18035872 1388 | Estimated error at iter 40: 0.25437638 1389 | Estimated error at iter 50: 0.17273643 1390 | Estimated error at iter 60: 0.24986831 1391 | Estimated error at iter 70: 0.11137262 1392 | Estimated error at iter 80: 0.04749100 1393 | Estimated error at iter 90: 0.06595277 1394 | Estimated error at iter 100: 0.04581439 1395 | Estimated error at iter 110: 0.01571790 1396 | Estimated error at iter 120: 0.02792685 1397 | Estimated error at iter 130: 0.01661371 1398 | Estimated error at iter 140: 0.00649148 1399 | Estimated error at iter 150: 0.00342996 1400 | Estimated error at iter 160: 0.00296791 1401 ! => CONVERGED at iter 170 with error= 0.00008668 1402 |------------------------------------------------------------- 1403 ! k-point # 49: ( 0.8750, 0.1250, 0.1250), 0.0312, 1 1404 |------------------------------------------------------------- 1405 okvan= F 1406 | Norm of the initial Lanczos vector: 0.14411325E+00 1407 | Estimated error at iter 10: 1.00133034 1408 | Estimated error at iter 20: 0.35179657 1409 | Estimated error at iter 30: 0.20162412 1410 | Estimated error at iter 40: 0.26002509 1411 | Estimated error at iter 50: 0.33840527 1412 | Estimated error at iter 60: 0.05548606 1413 | Estimated error at iter 70: 0.06989578 1414 | Estimated error at iter 80: 0.07986895 1415 | Estimated error at iter 90: 0.04553236 1416 | Estimated error at iter 100: 0.02278528 1417 | Estimated error at iter 110: 0.01024549 1418 ! => CONVERGED at iter 120 with error= 0.00037458 1419 |------------------------------------------------------------- 1420 ! k-point # 50: ( 0.8750, 0.1250, 0.3750), 0.0312, 1 1421 |------------------------------------------------------------- 1422 okvan= F 1423 | Norm of the initial Lanczos vector: 0.14411310E+00 1424 | Estimated error at iter 10: 1.00131271 1425 | Estimated error at iter 20: 0.45017219 1426 | Estimated error at iter 30: 0.17583616 1427 | Estimated error at iter 40: 0.11221917 1428 | Estimated error at iter 50: 0.15452155 1429 | Estimated error at iter 60: 0.05433769 1430 | Estimated error at iter 70: 0.14142516 1431 | Estimated error at iter 80: 0.12161658 1432 | Estimated error at iter 90: 0.08589034 1433 | Estimated error at iter 100: 0.04456609 1434 | Estimated error at iter 110: 0.06627406 1435 | Estimated error at iter 120: 0.01263441 1436 | Estimated error at iter 130: 0.02404821 1437 | Estimated error at iter 140: 0.01970245 1438 | Estimated error at iter 150: 0.01521263 1439 | Estimated error at iter 160: 0.00963844 1440 | Estimated error at iter 170: 0.00669967 1441 | Estimated error at iter 180: 0.00500841 1442 | Estimated error at iter 190: 0.00430916 1443 | Estimated error at iter 200: 0.00285630 1444 | Estimated error at iter 210: 0.00109911 1445 | Estimated error at iter 220: 0.00101713 1446 ! => CONVERGED at iter 230 with error= 0.00066001 1447 |------------------------------------------------------------- 1448 ! k-point # 51: ( 0.8750, 0.1250, 0.6250), 0.0312, 1 1449 |------------------------------------------------------------- 1450 okvan= F 1451 | Norm of the initial Lanczos vector: 0.14411310E+00 1452 | Estimated error at iter 10: 1.00131271 1453 | Estimated error at iter 20: 0.45017219 1454 | Estimated error at iter 30: 0.17583616 1455 | Estimated error at iter 40: 0.11221917 1456 | Estimated error at iter 50: 0.15452155 1457 | Estimated error at iter 60: 0.05433769 1458 | Estimated error at iter 70: 0.14142516 1459 | Estimated error at iter 80: 0.12161658 1460 | Estimated error at iter 90: 0.08589034 1461 | Estimated error at iter 100: 0.04456609 1462 | Estimated error at iter 110: 0.06627406 1463 | Estimated error at iter 120: 0.01263441 1464 | Estimated error at iter 130: 0.02404821 1465 | Estimated error at iter 140: 0.01970243 1466 | Estimated error at iter 150: 0.01520666 1467 | Estimated error at iter 160: 0.00984111 1468 | Estimated error at iter 170: 0.00684248 1469 | Estimated error at iter 180: 0.00514332 1470 | Estimated error at iter 190: 0.00480522 1471 | Estimated error at iter 200: 0.00250529 1472 | Estimated error at iter 210: 0.00108649 1473 | Estimated error at iter 220: 0.00121836 1474 ! => CONVERGED at iter 230 with error= 0.00048624 1475 |------------------------------------------------------------- 1476 ! k-point # 52: ( 0.8750, 0.1250, 0.8750), 0.0312, 1 1477 |------------------------------------------------------------- 1478 okvan= F 1479 | Norm of the initial Lanczos vector: 0.14411325E+00 1480 | Estimated error at iter 10: 1.00133034 1481 | Estimated error at iter 20: 0.35179657 1482 | Estimated error at iter 30: 0.20162412 1483 | Estimated error at iter 40: 0.26002509 1484 | Estimated error at iter 50: 0.33840527 1485 | Estimated error at iter 60: 0.05548606 1486 | Estimated error at iter 70: 0.06989578 1487 | Estimated error at iter 80: 0.07986895 1488 | Estimated error at iter 90: 0.04553236 1489 | Estimated error at iter 100: 0.02278528 1490 | Estimated error at iter 110: 0.01024549 1491 ! => CONVERGED at iter 120 with error= 0.00037418 1492 |------------------------------------------------------------- 1493 ! k-point # 53: ( 0.8750, 0.3750, 0.1250), 0.0312, 1 1494 |------------------------------------------------------------- 1495 okvan= F 1496 | Norm of the initial Lanczos vector: 0.14411310E+00 1497 | Estimated error at iter 10: 1.00131271 1498 | Estimated error at iter 20: 0.45017219 1499 | Estimated error at iter 30: 0.17583616 1500 | Estimated error at iter 40: 0.11221917 1501 | Estimated error at iter 50: 0.15452155 1502 | Estimated error at iter 60: 0.05433769 1503 | Estimated error at iter 70: 0.14142516 1504 | Estimated error at iter 80: 0.12161658 1505 | Estimated error at iter 90: 0.08589034 1506 | Estimated error at iter 100: 0.04456609 1507 | Estimated error at iter 110: 0.06627406 1508 | Estimated error at iter 120: 0.01263441 1509 | Estimated error at iter 130: 0.02404821 1510 | Estimated error at iter 140: 0.01970242 1511 | Estimated error at iter 150: 0.01520461 1512 | Estimated error at iter 160: 0.00905458 1513 | Estimated error at iter 170: 0.00590774 1514 | Estimated error at iter 180: 0.00555172 1515 | Estimated error at iter 190: 0.00493368 1516 | Estimated error at iter 200: 0.00246823 1517 | Estimated error at iter 210: 0.00108447 1518 | Estimated error at iter 220: 0.00106251 1519 ! => CONVERGED at iter 230 with error= 0.00062220 1520 |------------------------------------------------------------- 1521 ! k-point # 54: ( 0.8750, 0.3750, 0.3750), 0.0312, 1 1522 |------------------------------------------------------------- 1523 okvan= F 1524 | Norm of the initial Lanczos vector: 0.14411274E+00 1525 | Estimated error at iter 10: 1.00129911 1526 | Estimated error at iter 20: 0.57665966 1527 | Estimated error at iter 30: 0.22043137 1528 | Estimated error at iter 40: 0.28412942 1529 | Estimated error at iter 50: 0.15545719 1530 | Estimated error at iter 60: 0.10357794 1531 | Estimated error at iter 70: 0.16250260 1532 | Estimated error at iter 80: 0.05161009 1533 | Estimated error at iter 90: 0.02904288 1534 | Estimated error at iter 100: 0.01389425 1535 | Estimated error at iter 110: 0.00739533 1536 | Estimated error at iter 120: 0.01643767 1537 | Estimated error at iter 130: 0.00459379 1538 | Estimated error at iter 140: 0.00157665 1539 | Estimated error at iter 150: 0.00108005 1540 ! => CONVERGED at iter 160 with error= 0.00013459 1541 |------------------------------------------------------------- 1542 ! k-point # 55: ( 0.8750, 0.3750, 0.6250), 0.0312, 1 1543 |------------------------------------------------------------- 1544 okvan= F 1545 | Norm of the initial Lanczos vector: 0.14411274E+00 1546 | Estimated error at iter 10: 1.00129911 1547 | Estimated error at iter 20: 0.57665966 1548 | Estimated error at iter 30: 0.22043137 1549 | Estimated error at iter 40: 0.28412942 1550 | Estimated error at iter 50: 0.15545719 1551 | Estimated error at iter 60: 0.10357794 1552 | Estimated error at iter 70: 0.16250260 1553 | Estimated error at iter 80: 0.05161009 1554 | Estimated error at iter 90: 0.02904288 1555 | Estimated error at iter 100: 0.01389425 1556 | Estimated error at iter 110: 0.00739533 1557 | Estimated error at iter 120: 0.01643766 1558 | Estimated error at iter 130: 0.00466057 1559 | Estimated error at iter 140: 0.00172343 1560 | Estimated error at iter 150: 0.00100084 1561 ! => CONVERGED at iter 160 with error= 0.00027770 1562 |------------------------------------------------------------- 1563 ! k-point # 56: ( 0.8750, 0.3750, 0.8750), 0.0312, 1 1564 |------------------------------------------------------------- 1565 okvan= F 1566 | Norm of the initial Lanczos vector: 0.14411310E+00 1567 | Estimated error at iter 10: 1.00131271 1568 | Estimated error at iter 20: 0.45017219 1569 | Estimated error at iter 30: 0.17583616 1570 | Estimated error at iter 40: 0.11221917 1571 | Estimated error at iter 50: 0.15452155 1572 | Estimated error at iter 60: 0.05433769 1573 | Estimated error at iter 70: 0.14142516 1574 | Estimated error at iter 80: 0.12161658 1575 | Estimated error at iter 90: 0.08589034 1576 | Estimated error at iter 100: 0.04456609 1577 | Estimated error at iter 110: 0.06627406 1578 | Estimated error at iter 120: 0.01263441 1579 | Estimated error at iter 130: 0.02404821 1580 | Estimated error at iter 140: 0.01970248 1581 | Estimated error at iter 150: 0.01522393 1582 | Estimated error at iter 160: 0.01004606 1583 | Estimated error at iter 170: 0.00711776 1584 | Estimated error at iter 180: 0.00499212 1585 | Estimated error at iter 190: 0.00481378 1586 | Estimated error at iter 200: 0.00248197 1587 | Estimated error at iter 210: 0.00111312 1588 | Estimated error at iter 220: 0.00104339 1589 ! => CONVERGED at iter 230 with error= 0.00065623 1590 |------------------------------------------------------------- 1591 ! k-point # 57: ( 0.8750, 0.6250, 0.1250), 0.0312, 1 1592 |------------------------------------------------------------- 1593 okvan= F 1594 | Norm of the initial Lanczos vector: 0.14411310E+00 1595 | Estimated error at iter 10: 1.00131271 1596 | Estimated error at iter 20: 0.45017219 1597 | Estimated error at iter 30: 0.17583616 1598 | Estimated error at iter 40: 0.11221917 1599 | Estimated error at iter 50: 0.15452155 1600 | Estimated error at iter 60: 0.05433769 1601 | Estimated error at iter 70: 0.14142516 1602 | Estimated error at iter 80: 0.12161658 1603 | Estimated error at iter 90: 0.08589034 1604 | Estimated error at iter 100: 0.04456609 1605 | Estimated error at iter 110: 0.06627406 1606 | Estimated error at iter 120: 0.01263441 1607 | Estimated error at iter 130: 0.02404821 1608 | Estimated error at iter 140: 0.01970245 1609 | Estimated error at iter 150: 0.01521247 1610 | Estimated error at iter 160: 0.00963716 1611 | Estimated error at iter 170: 0.00669811 1612 | Estimated error at iter 180: 0.00500526 1613 | Estimated error at iter 190: 0.00478743 1614 | Estimated error at iter 200: 0.00338091 1615 | Estimated error at iter 210: 0.00111421 1616 | Estimated error at iter 220: 0.00133720 1617 ! => CONVERGED at iter 230 with error= 0.00060216 1618 |------------------------------------------------------------- 1619 ! k-point # 58: ( 0.8750, 0.6250, 0.3750), 0.0312, 1 1620 |------------------------------------------------------------- 1621 okvan= F 1622 | Norm of the initial Lanczos vector: 0.14411274E+00 1623 | Estimated error at iter 10: 1.00129911 1624 | Estimated error at iter 20: 0.57665966 1625 | Estimated error at iter 30: 0.22043137 1626 | Estimated error at iter 40: 0.28412942 1627 | Estimated error at iter 50: 0.15545719 1628 | Estimated error at iter 60: 0.10357794 1629 | Estimated error at iter 70: 0.16250260 1630 | Estimated error at iter 80: 0.05161009 1631 | Estimated error at iter 90: 0.02904288 1632 | Estimated error at iter 100: 0.01389425 1633 | Estimated error at iter 110: 0.00739533 1634 | Estimated error at iter 120: 0.01643767 1635 | Estimated error at iter 130: 0.00456544 1636 | Estimated error at iter 140: 0.00156239 1637 | Estimated error at iter 150: 0.00113138 1638 ! => CONVERGED at iter 160 with error= 0.00009966 1639 |------------------------------------------------------------- 1640 ! k-point # 59: ( 0.8750, 0.6250, 0.6250), 0.0312, 1 1641 |------------------------------------------------------------- 1642 okvan= F 1643 | Norm of the initial Lanczos vector: 0.14411274E+00 1644 | Estimated error at iter 10: 1.00129911 1645 | Estimated error at iter 20: 0.57665966 1646 | Estimated error at iter 30: 0.22043137 1647 | Estimated error at iter 40: 0.28412942 1648 | Estimated error at iter 50: 0.15545719 1649 | Estimated error at iter 60: 0.10357794 1650 | Estimated error at iter 70: 0.16250260 1651 | Estimated error at iter 80: 0.05161009 1652 | Estimated error at iter 90: 0.02904288 1653 | Estimated error at iter 100: 0.01389425 1654 | Estimated error at iter 110: 0.00739533 1655 | Estimated error at iter 120: 0.01643766 1656 | Estimated error at iter 130: 0.00468318 1657 | Estimated error at iter 140: 0.00251191 1658 | Estimated error at iter 150: 0.00161307 1659 ! => CONVERGED at iter 160 with error= 0.00012431 1660 |------------------------------------------------------------- 1661 ! k-point # 60: ( 0.8750, 0.6250, 0.8750), 0.0312, 1 1662 |------------------------------------------------------------- 1663 okvan= F 1664 | Norm of the initial Lanczos vector: 0.14411310E+00 1665 | Estimated error at iter 10: 1.00131271 1666 | Estimated error at iter 20: 0.45017219 1667 | Estimated error at iter 30: 0.17583616 1668 | Estimated error at iter 40: 0.11221917 1669 | Estimated error at iter 50: 0.15452155 1670 | Estimated error at iter 60: 0.05433769 1671 | Estimated error at iter 70: 0.14142516 1672 | Estimated error at iter 80: 0.12161658 1673 | Estimated error at iter 90: 0.08589034 1674 | Estimated error at iter 100: 0.04456609 1675 | Estimated error at iter 110: 0.06627406 1676 | Estimated error at iter 120: 0.01263441 1677 | Estimated error at iter 130: 0.02404821 1678 | Estimated error at iter 140: 0.01970242 1679 | Estimated error at iter 150: 0.01520465 1680 | Estimated error at iter 160: 0.00911935 1681 | Estimated error at iter 170: 0.00595800 1682 | Estimated error at iter 180: 0.00558282 1683 | Estimated error at iter 190: 0.00494749 1684 | Estimated error at iter 200: 0.00244626 1685 | Estimated error at iter 210: 0.00110575 1686 | Estimated error at iter 220: 0.00136494 1687 ! => CONVERGED at iter 230 with error= 0.00069651 1688 |------------------------------------------------------------- 1689 ! k-point # 61: ( 0.8750, 0.8750, 0.1250), 0.0312, 1 1690 |------------------------------------------------------------- 1691 okvan= F 1692 | Norm of the initial Lanczos vector: 0.14411325E+00 1693 | Estimated error at iter 10: 1.00133034 1694 | Estimated error at iter 20: 0.35179657 1695 | Estimated error at iter 30: 0.20162412 1696 | Estimated error at iter 40: 0.26002509 1697 | Estimated error at iter 50: 0.33840527 1698 | Estimated error at iter 60: 0.05548606 1699 | Estimated error at iter 70: 0.06989578 1700 | Estimated error at iter 80: 0.07986895 1701 | Estimated error at iter 90: 0.04553236 1702 | Estimated error at iter 100: 0.02278528 1703 | Estimated error at iter 110: 0.01024549 1704 ! => CONVERGED at iter 120 with error= 0.00037790 1705 |------------------------------------------------------------- 1706 ! k-point # 62: ( 0.8750, 0.8750, 0.3750), 0.0312, 1 1707 |------------------------------------------------------------- 1708 okvan= F 1709 | Norm of the initial Lanczos vector: 0.14411310E+00 1710 | Estimated error at iter 10: 1.00131271 1711 | Estimated error at iter 20: 0.45017219 1712 | Estimated error at iter 30: 0.17583616 1713 | Estimated error at iter 40: 0.11221917 1714 | Estimated error at iter 50: 0.15452155 1715 | Estimated error at iter 60: 0.05433769 1716 | Estimated error at iter 70: 0.14142516 1717 | Estimated error at iter 80: 0.12161658 1718 | Estimated error at iter 90: 0.08589034 1719 | Estimated error at iter 100: 0.04456609 1720 | Estimated error at iter 110: 0.06627406 1721 | Estimated error at iter 120: 0.01263441 1722 | Estimated error at iter 130: 0.02404821 1723 | Estimated error at iter 140: 0.01970246 1724 | Estimated error at iter 150: 0.01521674 1725 | Estimated error at iter 160: 0.00975651 1726 | Estimated error at iter 170: 0.00681393 1727 | Estimated error at iter 180: 0.00505764 1728 | Estimated error at iter 190: 0.00495813 1729 | Estimated error at iter 200: 0.00244822 1730 | Estimated error at iter 210: 0.00109820 1731 | Estimated error at iter 220: 0.00133479 1732 ! => CONVERGED at iter 230 with error= 0.00043414 1733 |------------------------------------------------------------- 1734 ! k-point # 63: ( 0.8750, 0.8750, 0.6250), 0.0312, 1 1735 |------------------------------------------------------------- 1736 okvan= F 1737 | Norm of the initial Lanczos vector: 0.14411310E+00 1738 | Estimated error at iter 10: 1.00131271 1739 | Estimated error at iter 20: 0.45017219 1740 | Estimated error at iter 30: 0.17583616 1741 | Estimated error at iter 40: 0.11221917 1742 | Estimated error at iter 50: 0.15452155 1743 | Estimated error at iter 60: 0.05433769 1744 | Estimated error at iter 70: 0.14142516 1745 | Estimated error at iter 80: 0.12161658 1746 | Estimated error at iter 90: 0.08589034 1747 | Estimated error at iter 100: 0.04456609 1748 | Estimated error at iter 110: 0.06627406 1749 | Estimated error at iter 120: 0.01263441 1750 | Estimated error at iter 130: 0.02404821 1751 | Estimated error at iter 140: 0.01970242 1752 | Estimated error at iter 150: 0.01520434 1753 | Estimated error at iter 160: 0.00857118 1754 | Estimated error at iter 170: 0.00660664 1755 | Estimated error at iter 180: 0.00485555 1756 | Estimated error at iter 190: 0.00474507 1757 | Estimated error at iter 200: 0.00252097 1758 | Estimated error at iter 210: 0.00110609 1759 | Estimated error at iter 220: 0.00128088 1760 ! => CONVERGED at iter 230 with error= 0.00044853 1761 |------------------------------------------------------------- 1762 ! k-point # 64: ( 0.8750, 0.8750, 0.8750), 0.0312, 1 1763 |------------------------------------------------------------- 1764 okvan= F 1765 | Norm of the initial Lanczos vector: 0.14411325E+00 1766 | Estimated error at iter 10: 1.00133034 1767 | Estimated error at iter 20: 0.35179657 1768 | Estimated error at iter 30: 0.20162412 1769 | Estimated error at iter 40: 0.26002509 1770 | Estimated error at iter 50: 0.33840527 1771 | Estimated error at iter 60: 0.05548606 1772 | Estimated error at iter 70: 0.06989578 1773 | Estimated error at iter 80: 0.07986895 1774 | Estimated error at iter 90: 0.04553236 1775 | Estimated error at iter 100: 0.02278528 1776 | Estimated error at iter 110: 0.01024549 1777 ! => CONVERGED at iter 120 with error= 0.00037645 1778 1779 Results of STEP 1 successfully written in x_save_file 1780 x_save_file name: 1781 -> diamondh.xspectra.sav 1782 x_save_file version: 2 1783 1784 ... End STEP 1 ... 1785 1786 ... Begin STEP 2 ... 1787 1788 The spectrum is calculated using the following parameters: 1789 energy-zero of the spectrum [eV]: 12.7945 1790 the occupied states are cut 1791 xemin [eV]: -10.00 1792 xemax [eV]: 30.00 1793 xnepoint: 1000 1794 constant broadening parameter [eV]: 0.800 1795 Core level energy [eV]: -284.2 1796 (from electron binding energy of neutral atoms in X-ray data booklet) 1797 1798 Cross-section successfully written in xanes.dat 1799 1800 ... End STEP 2 ... 1801 1802 xanes : 32.08s CPU 32.33s WALL ( 1 calls) 1803 1804 ------------------------------------------------------------------------- 1805 END JOB XSpectra 1806 ------------------------------------------------------------------------- 1807 1808