1 2.Version 7.8.2 of ABINIT 3.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) 4 5.Copyright (C) 1998-2014 ABINIT group . 6 ABINIT comes with ABSOLUTELY NO WARRANTY. 7 It is free software, and you are welcome to redistribute it 8 under certain conditions (GNU General Public License, 9 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). 10 11 ABINIT is a project of the Universite Catholique de Louvain, 12 Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . 13 Please read ~abinit/doc/users/acknowledgments.html for suggested 14 acknowledgments of the ABINIT effort. 15 For more information, see http://www.abinit.org . 16 17.Starting date : Thu 30 Oct 2014. 18- ( at 11h51 ) 19 20- input file -> Si.in 21- output file -> Si.out 22- root for input files -> Sii 23- root for output files -> Sio 24 25 26 Symmetries : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.) 27================================================================================ 28 Values of the parameters that define the memory need of the present run 29 intxc = 0 ionmov = 0 iscf = 17 xclevel = 2 30 lmnmax = 18 lnmax = 6 mband = 160 mffmem = 1 31P mgfft = 80 mkmem = 2 mpssoang= 3 mpw = 2075 32 mqgrid = 6905 natom = 64 nfft = 512000 nkpt = 2 33 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 34 nsym = 4 n1xccc = 1 ntypat = 1 occopt = 7 35Pmy_natom= 4 36 PAW method is used; the additional fine FFT grid is defined by: 37 mgfftf= 144 nfftf = 2985984 38================================================================================ 39P This job should need less than 859.904 Mbytes of memory. 40 Rough estimation (10% accuracy) of disk space for files : 41_ WF disk file : 10.134 Mbytes ; DEN or POT disk file : 22.783 Mbytes. 42================================================================================ 43 44-------------------------------------------------------------------------------- 45------------- Echo of variables that govern the present computation ------------ 46-------------------------------------------------------------------------------- 47- 48- outvars: echo of selected default values 49- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 50- 51- outvars: echo of global parameters not present in the input file 52- max_nthreads = 0 53- 54 -outvars: echo values of preprocessed input variables -------- 55 accesswff 1 56 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr 57 amu 2.80855000E+01 58 ecut 1.83746627E+01 Hartree 59- fftalg 112 60 fft_opt_lob 2 61 iprcch 6 62 ixc 11 63 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 64 2.50000000E-01 -2.50000000E-01 2.50000000E-01 65 kptrlatt 2 0 0 0 2 0 0 0 2 66 kptrlen 4.13182113E+01 67P mkmem 2 68 natom 64 69 nband 160 70 ngfft 80 80 80 71 ngfftdg 144 144 144 72 nkpt 2 73- npband 16 74 nsym 4 75 ntypat 1 76 occ 2.000000 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0.000000 0.000000 0.000000 0.000000 129 0.000000 0.000000 0.000000 0.000000 130 occopt 7 131 paral_kgb 1 132 pawecutdg 5.51239881E+01 Hartree 133 rprim 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00 134 0.0000000000E+00 2.0659105642E+01 0.0000000000E+00 135 0.0000000000E+00 0.0000000000E+00 2.0659105642E+01 136 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 137 spgroup 35 138 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 139 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 140 tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 141 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 142 tolvrs 1.00000000E-12 143 tsmear 1.00000000E-02 Hartree 144 typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 145 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 146 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 147 1 1 1 1 148 useylm 1 149 wfoptalg 14 150 wtk 0.50000 0.50000 151 xangst 4.7934769810E+00 4.7828934368E+00 4.7828934368E+00 152 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 153 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 154 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 155 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 156 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 157 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 158 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 159 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 160 1.0249057365E+01 2.0498114729E+00 2.0498114729E+00 161 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 162 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 163 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 164 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 165 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 166 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 167 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 168 7.5159754007E+00 4.7828934368E+00 2.0498114729E+00 169 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 170 7.5159754007E+00 1.0249057365E+01 2.0498114729E+00 171 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 172 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 173 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 174 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 175 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 176 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 177 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 178 7.5159754007E+00 7.5159754007E+00 4.7828934368E+00 179 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 180 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 181 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 182 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 183 6.8327049097E-01 6.8327049097E-01 6.8327049097E-01 184 6.1494344187E+00 6.8327049097E-01 6.8327049097E-01 185 6.8327049097E-01 6.1494344187E+00 6.8327049097E-01 186 6.1494344187E+00 6.1494344187E+00 6.8327049097E-01 187 6.8327049097E-01 6.8327049097E-01 6.1494344187E+00 188 6.1494344187E+00 6.8327049097E-01 6.1494344187E+00 189 6.8327049097E-01 6.1494344187E+00 6.1494344187E+00 190 6.1494344187E+00 6.1494344187E+00 6.1494344187E+00 191 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 192 6.1494344187E+00 3.4163524549E+00 3.4163524549E+00 193 6.8327049097E-01 8.8825163826E+00 3.4163524549E+00 194 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 195 6.8327049097E-01 3.4163524549E+00 8.8825163826E+00 196 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 197 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 198 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 199 3.4163524549E+00 6.8327049097E-01 3.4163524549E+00 200 8.8825163826E+00 6.8327049097E-01 3.4163524549E+00 201 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 202 8.8825163826E+00 6.1494344187E+00 3.4163524549E+00 203 3.4163524549E+00 6.8327049097E-01 8.8825163826E+00 204 8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 205 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 206 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 207 3.4163524549E+00 3.4163524549E+00 6.8327049097E-01 208 8.8825163826E+00 3.4163524549E+00 6.8327049097E-01 209 3.4163524549E+00 8.8825163826E+00 6.8327049097E-01 210 8.8825163826E+00 8.8825163826E+00 6.8327049097E-01 211 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 212 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 213 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 214 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 215 xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00 216 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 217 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 218 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 219 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 220 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 221 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 222 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 223 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 224 1.9367911539E+01 3.8735823079E+00 3.8735823079E+00 225 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 226 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 227 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 228 1.9367911539E+01 3.8735823079E+00 1.4203135129E+01 229 9.0383587183E+00 1.4203135129E+01 1.4203135129E+01 230 1.9367911539E+01 1.4203135129E+01 1.4203135129E+01 231 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 232 1.4203135129E+01 9.0383587183E+00 3.8735823079E+00 233 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 234 1.4203135129E+01 1.9367911539E+01 3.8735823079E+00 235 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 236 1.4203135129E+01 9.0383587183E+00 1.4203135129E+01 237 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 238 1.4203135129E+01 1.9367911539E+01 1.4203135129E+01 239 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 240 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 241 3.8735823079E+00 1.4203135129E+01 9.0383587183E+00 242 1.4203135129E+01 1.4203135129E+01 9.0383587183E+00 243 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 244 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 245 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 246 1.4203135129E+01 1.4203135129E+01 1.9367911539E+01 247 1.2911941026E+00 1.2911941026E+00 1.2911941026E+00 248 1.1620746924E+01 1.2911941026E+00 1.2911941026E+00 249 1.2911941026E+00 1.1620746924E+01 1.2911941026E+00 250 1.1620746924E+01 1.1620746924E+01 1.2911941026E+00 251 1.2911941026E+00 1.2911941026E+00 1.1620746924E+01 252 1.1620746924E+01 1.2911941026E+00 1.1620746924E+01 253 1.2911941026E+00 1.1620746924E+01 1.1620746924E+01 254 1.1620746924E+01 1.1620746924E+01 1.1620746924E+01 255 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 256 1.1620746924E+01 6.4559705131E+00 6.4559705131E+00 257 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 258 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 259 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 260 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 261 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 262 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 263 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 264 1.6785523334E+01 1.2911941026E+00 6.4559705131E+00 265 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 266 1.6785523334E+01 1.1620746924E+01 6.4559705131E+00 267 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 268 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 269 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 270 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 271 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 272 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 273 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 274 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 275 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 276 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 277 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 278 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 279 xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01 280 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 281 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 282 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 283 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 284 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 285 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 286 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 287 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 288 9.3750000000E-01 1.8750000000E-01 1.8750000000E-01 289 4.3750000000E-01 6.8750000000E-01 1.8750000000E-01 290 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 291 4.3750000000E-01 1.8750000000E-01 6.8750000000E-01 292 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 293 4.3750000000E-01 6.8750000000E-01 6.8750000000E-01 294 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 295 1.8750000000E-01 4.3750000000E-01 1.8750000000E-01 296 6.8750000000E-01 4.3750000000E-01 1.8750000000E-01 297 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 298 6.8750000000E-01 9.3750000000E-01 1.8750000000E-01 299 1.8750000000E-01 4.3750000000E-01 6.8750000000E-01 300 6.8750000000E-01 4.3750000000E-01 6.8750000000E-01 301 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 302 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 303 1.8750000000E-01 1.8750000000E-01 4.3750000000E-01 304 6.8750000000E-01 1.8750000000E-01 4.3750000000E-01 305 1.8750000000E-01 6.8750000000E-01 4.3750000000E-01 306 6.8750000000E-01 6.8750000000E-01 4.3750000000E-01 307 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 308 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 309 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 310 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 311 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 312 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 313 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 314 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 315 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 316 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 317 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 318 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 319 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 320 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 321 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 322 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 323 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 324 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 325 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 326 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 327 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 328 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 329 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 330 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 331 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 332 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 333 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 334 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 335 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 336 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 337 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 338 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 339 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 340 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 341 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 342 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 343 znucl 14.00000 344 345================================================================================ 346 347 chkinp: Checking input parameters for consistency. 348 349================================================================================ 350== DATASET 1 ================================================================== 351- nproc = 16 352 353 Exchange-correlation functional for the present dataset will be: 354 GGA: Perdew-Burke-Ernzerhof functional - ixc=11 355 Citation for XC functional: 356 J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) 357 358 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): 359 R(1)= 20.6591056 0.0000000 0.0000000 G(1)= 0.0484048 0.0000000 0.0000000 360 R(2)= 0.0000000 20.6591056 0.0000000 G(2)= 0.0000000 0.0484048 0.0000000 361 R(3)= 0.0000000 0.0000000 20.6591056 G(3)= 0.0000000 0.0000000 0.0484048 362 Unit cell volume ucvol= 8.8172783E+03 bohr^3 363 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees 364 365 Coarse grid specifications (used for wave-functions): 366 367 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80 368 ecut(hartree)= 18.375 => boxcut(ratio)= 2.00680 369 370 Fine grid specifications (used for densities): 371 372 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 144 144 144 373 ecut(hartree)= 55.124 => boxcut(ratio)= 2.08553 374 375--- Pseudopotential description ------------------------------------------------ 376- pspini: atom type 1 psp file is si_pbe_v1_abinit.paw 377- pspatm: opening atomic psp file si_pbe_v1_abinit.paw 378- Si - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 379- 14.00000 4.00000 20130513 znucl, zion, pspdat 380 7 11 2 0 617 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 381 Pseudopotential format is: paw4 382 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 383 Spheres core radius: rc_sph= 1.72329509 384 5 radial meshes are used: 385 - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 617 , AA= 0.65134E-04 BB= 0.16667E-01 386 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.65134E-04 BB= 0.16667E-01 387 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01 388 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01 389 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 749 , AA= 0.65134E-04 BB= 0.16667E-01 390 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) 391 Radius for shape functions = sphere core radius 392 Radial grid used for partial waves is grid 1 393 Radial grid used for projectors is grid 2 394 Radial grid used for (t)core density is grid 3 395 Radial grid used for Vloc is grid 4 396 Radial grid used for pseudo valence density is grid 5 397 pspatm: atomic psp has been read and splines computed 398 399 1.24186073E+05 ecore*ucvol(ha*bohr**3) 400-------------------------------------------------------------------------------- 401 402P newkpt: treating 160 bands with npw= 2075 for ikpt= 1 by node 0 403P newkpt: treating 160 bands with npw= 2075 for ikpt= 2 by node 0 404 405_setup2: Arith. and geom. avg. npw (full set) are 2075.000 2075.000 406 407================================================================================ 408 409 iter Etot(hartree) deltaE(h) residm nres2 410 ETOT 1 -255.29489857307 -2.553E+02 1.315E-03 1.313E+02 411 ETOT 2 -255.17182308931 1.231E-01 3.106E-04 2.143E+01 412 ETOT 3 -255.14055857922 3.126E-02 5.728E-05 3.738E-01 413 ETOT 4 -255.14424798947 -3.689E-03 5.903E-05 1.095E-02 414 ETOT 5 -255.14433743683 -8.945E-05 2.119E-05 7.551E-04 415 ETOT 6 -255.14435616591 -1.873E-05 1.827E-05 9.264E-06 416 ETOT 7 -255.14435604476 1.211E-07 7.540E-06 2.098E-07 417 ETOT 8 -255.14435604327 1.492E-09 5.336E-06 1.219E-08 418 ETOT 9 -255.14435604412 -8.462E-10 5.218E-06 1.671E-10 419 ETOT 10 -255.14435604497 -8.499E-10 3.850E-06 1.977E-11 420 ETOT 11 -255.14435604496 5.002E-12 3.459E-06 2.032E-12 421 ETOT 12 -255.14435604490 6.270E-11 2.670E-06 3.413E-13 422 423 At SCF step 12 nres2 = 3.41E-13 < tolvrs= 1.00E-12 =>converged. 424 425 Cartesian components of stress tensor (hartree/bohr^3) 426 sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07 427 sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00 428 sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00 429 430 431 PAW TEST: 432 ==== Compensation charge inside spheres ============ 433 The following values must be close to each other ... 434 Compensation charge over spherical meshes = 0.516376068801807 435 Compensation charge over fine fft grid = 0.516376028769709 436 437 ==== Results concerning PAW augmentation regions ==== 438 439 Total pseudopotential strength Dij (hartree): 440 Atom # 1 441 0.26601 1.12803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 ... 442 1.12803 4.52891 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 ... 443 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ... 444 0.00000 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 0.00000 0.00000 0.00000 ... 445 0.00000 0.00001 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 -0.00000 0.00000 ... 446 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 ... 447 0.00000 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 0.00000 0.00000 0.00000 ... 448 0.00001 0.00004 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 -0.00000 0.00000 ... 449 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 0.00000 ... 450 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 ... 451 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.03267 0.00000 ... 452 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ... 453 ... only 12 components have been written... 454 Atom # 64 455 0.26601 1.12802 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 456 1.12802 4.52890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 457 -0.00000 0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 ... 458 0.00000 0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00001 0.00000 0.00000 0.00000 ... 459 -0.00000 0.00000 -0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 0.00000 -0.00001 -0.00000 0.00000 ... 460 0.00000 0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 ... 461 0.00000 0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00005 0.00000 0.00000 0.00000 ... 462 0.00000 0.00000 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 0.00000 -0.00005 -0.00000 0.00000 ... 463 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 -0.00000 0.00000 ... 464 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 0.00000 ... 465 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.03267 0.00000 ... 466 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ... 467 ... only 12 components have been written... 468 469 470 Augmentation waves occupancies Rhoij: 471 Atom # 1 472 1.61556 -0.01736 0.00000 0.00000 0.00427 0.00000 0.00000 -0.00026 0.00000 0.00516 0.00002 0.00000 ... 473 -0.01736 0.00040 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00000 0.00000 ... 474 0.00000 0.00000 1.24043 0.00671 0.00000 -0.03721 -0.00036 0.00000 0.00268 0.00000 0.00000 0.24129 ... 475 0.00000 0.00000 0.00671 1.24043 0.00000 -0.00036 -0.03721 0.00000 0.24129 0.00000 0.00000 0.00268 ... 476 0.00427 -0.00010 0.00000 0.00000 1.24034 0.00000 0.00000 -0.03721 0.00000 0.24129 0.00074 0.00000 ... 477 0.00000 0.00000 -0.03721 -0.00036 0.00000 0.00127 0.00002 0.00000 -0.00014 0.00000 0.00000 -0.00799 ... 478 0.00000 0.00000 -0.00036 -0.03721 0.00000 0.00002 0.00127 0.00000 -0.00799 0.00000 0.00000 -0.00014 ... 479 -0.00026 0.00001 0.00000 0.00000 -0.03721 0.00000 0.00000 0.00127 0.00000 -0.00799 -0.00002 0.00000 ... 480 0.00000 0.00000 0.00268 0.24129 0.00000 -0.00014 -0.00799 0.00000 0.08617 0.00000 0.00000 0.00083 ... 481 0.00516 -0.00009 0.00000 0.00000 0.24129 0.00000 0.00000 -0.00799 0.00000 0.08618 0.00039 0.00000 ... 482 0.00002 -0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 -0.00002 0.00000 0.00039 0.02368 0.00000 ... 483 0.00000 0.00000 0.24129 0.00268 0.00000 -0.00799 -0.00014 0.00000 0.00083 0.00000 0.00000 0.08617 ... 484 ... only 12 components have been written... 485 Atom # 64 486 1.61553 -0.01736 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 487 -0.01736 0.00040 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 488 -0.00003 -0.00000 1.24039 0.00003 0.00002 -0.03721 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.24131 ... 489 0.00000 -0.00000 0.00003 1.24038 0.00004 -0.00000 -0.03721 -0.00000 -0.24129 -0.00000 -0.00000 -0.00001 ... 490 -0.00002 -0.00000 0.00002 0.00004 1.24041 -0.00000 -0.00000 -0.03721 0.00001 -0.24130 -0.00001 -0.00000 ... 491 0.00000 0.00000 -0.03721 -0.00000 -0.00000 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00799 ... 492 0.00000 0.00000 -0.00000 -0.03721 -0.00000 0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 0.00000 ... 493 0.00000 0.00000 -0.00000 -0.00000 -0.03721 -0.00000 -0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 ... 494 0.00000 0.00000 0.00001 -0.24129 0.00001 -0.00000 0.00799 -0.00000 0.08617 -0.00000 0.00000 -0.00000 ... 495 0.00000 0.00000 0.00000 -0.00000 -0.24130 -0.00000 0.00000 0.00799 -0.00000 0.08617 0.00000 0.00000 ... 496 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.02368 0.00000 ... 497 0.00000 0.00000 -0.24131 -0.00001 -0.00000 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00000 0.08617 ... 498 ... only 12 components have been written... 499 500 501================================================================================ 502 503 ----iterations are completed or convergence reached---- 504 505 Mean square residual over all n,k,spin= 2.6251E-08; max= 2.6696E-06 506 0.2500 0.2500 0.2500 1 2.10154E-06 kpt; spin; max resid(k); each band: 507 1.00E-19 4.86E-19 1.39E-19 6.44E-19 8.94E-19 4.18E-19 1.16E-18 1.51E-18 508 4.46E-18 2.18E-18 7.41E-18 1.93E-17 1.43E-17 1.48E-18 5.15E-18 1.01E-17 509 1.44E-18 6.73E-18 8.73E-19 4.25E-18 7.79E-19 5.75E-19 7.92E-19 8.10E-19 510 7.84E-19 9.66E-19 5.26E-19 5.22E-19 4.62E-19 5.24E-19 9.92E-19 7.28E-19 511 2.30E-18 6.58E-19 4.60E-19 1.13E-18 1.57E-18 8.60E-19 5.01E-19 3.63E-19 512 4.68E-19 9.32E-19 3.74E-18 4.40E-18 1.43E-18 6.10E-19 7.61E-19 9.83E-19 513 5.97E-19 3.90E-19 4.92E-19 5.17E-19 7.65E-19 7.35E-19 3.14E-19 4.78E-19 514 3.16E-19 4.17E-19 1.22E-18 1.88E-18 5.46E-18 4.50E-18 3.51E-18 2.33E-18 515 9.84E-19 1.26E-18 1.27E-18 2.80E-18 2.15E-18 6.87E-18 5.52E-18 7.69E-18 516 6.54E-18 6.22E-18 2.34E-18 3.24E-18 1.44E-17 9.18E-18 5.62E-19 7.73E-19 517 1.68E-18 3.46E-18 2.08E-18 1.33E-18 2.07E-18 1.84E-18 2.48E-18 1.80E-18 518 4.36E-18 8.55E-18 3.53E-18 4.45E-18 3.70E-18 4.06E-18 7.24E-18 2.35E-18 519 8.30E-19 1.64E-18 2.37E-19 8.12E-19 1.42E-18 2.34E-18 6.30E-18 4.33E-18 520 1.55E-18 2.27E-18 3.46E-18 2.87E-18 3.10E-18 7.56E-18 1.35E-17 5.68E-18 521 1.19E-18 1.30E-18 2.19E-18 7.99E-19 5.60E-19 4.77E-19 1.56E-18 1.27E-18 522 7.44E-19 4.18E-19 6.04E-19 4.30E-19 4.23E-19 2.58E-19 3.47E-19 1.44E-19 523 1.38E-18 1.00E-18 7.46E-19 1.13E-18 1.11E-18 8.51E-19 3.56E-17 7.88E-16 524 2.34E-16 4.33E-16 1.41E-14 2.13E-14 1.55E-14 6.66E-13 1.75E-12 6.55E-13 525 3.70E-13 4.07E-13 6.37E-14 7.41E-11 1.26E-10 7.17E-11 2.78E-10 1.09E-10 526 7.49E-11 2.46E-10 1.64E-07 9.09E-08 1.04E-07 3.10E-07 1.56E-06 2.10E-06 527 0.2500 -0.2500 0.2500 1 2.66965E-06 kpt; spin; max resid(k); each band: 528 1.36E-19 3.70E-19 9.43E-20 8.31E-19 1.51E-18 3.37E-19 9.76E-19 1.44E-18 529 3.17E-18 1.48E-18 8.23E-18 8.58E-18 2.67E-18 1.15E-18 1.02E-18 2.81E-17 530 1.18E-18 9.16E-19 1.32E-18 3.86E-18 1.05E-18 4.14E-19 9.81E-19 3.90E-19 531 9.59E-19 5.15E-19 7.15E-19 7.36E-19 4.94E-19 4.45E-19 6.77E-19 5.56E-19 532 1.45E-18 9.66E-19 7.30E-19 4.61E-19 1.15E-18 2.79E-18 2.15E-19 3.47E-19 533 3.75E-19 6.49E-18 8.95E-19 1.29E-18 5.92E-19 1.50E-18 1.63E-18 1.07E-18 534 9.29E-19 5.15E-19 3.25E-19 5.28E-19 4.05E-19 8.03E-19 2.79E-19 5.33E-19 535 3.50E-19 1.89E-18 9.38E-19 9.04E-19 3.65E-18 5.31E-18 2.06E-18 5.14E-18 536 1.20E-18 1.27E-18 2.49E-18 2.84E-18 1.83E-18 1.13E-17 1.70E-18 1.33E-17 537 9.98E-18 1.20E-17 4.29E-18 3.73E-18 4.90E-18 9.48E-18 2.25E-18 1.11E-18 538 2.09E-18 3.08E-18 1.61E-18 1.38E-18 9.29E-19 2.70E-18 4.57E-18 9.65E-18 539 4.44E-18 1.46E-18 5.50E-18 3.19E-18 3.96E-18 1.63E-18 6.74E-18 4.65E-18 540 2.38E-19 1.63E-18 7.28E-19 2.40E-18 1.40E-18 6.65E-19 1.29E-18 5.70E-18 541 7.52E-19 7.01E-19 5.57E-18 8.27E-18 1.46E-17 7.49E-18 3.12E-18 5.88E-18 542 1.94E-18 1.03E-18 1.72E-18 3.89E-19 4.08E-19 8.39E-19 4.25E-19 1.48E-18 543 1.86E-18 4.16E-19 5.08E-19 2.09E-19 3.33E-19 5.84E-19 9.73E-20 3.99E-19 544 4.90E-19 5.59E-19 5.47E-19 1.18E-18 1.19E-18 1.96E-18 1.60E-18 4.90E-16 545 1.02E-15 7.17E-16 1.52E-14 1.17E-14 1.78E-14 1.21E-12 1.10E-12 8.90E-13 546 3.79E-13 2.87E-13 6.95E-13 1.26E-10 1.35E-10 5.47E-11 2.40E-10 1.00E-10 547 2.15E-10 1.97E-10 1.02E-07 1.10E-07 2.72E-07 4.52E-07 4.58E-07 2.67E-06 548 reduced coordinates (array xred) for 64 atoms 549 0.438468096119 0.437500000000 0.437500000000 550 0.937500000000 0.437500000000 0.437500000000 551 0.437500000000 0.937500000000 0.437500000000 552 0.937500000000 0.937500000000 0.437500000000 553 0.437500000000 0.437500000000 0.937500000000 554 0.937500000000 0.437500000000 0.937500000000 555 0.437500000000 0.937500000000 0.937500000000 556 0.937500000000 0.937500000000 0.937500000000 557 0.437500000000 0.187500000000 0.187500000000 558 0.937500000000 0.187500000000 0.187500000000 559 0.437500000000 0.687500000000 0.187500000000 560 0.937500000000 0.687500000000 0.187500000000 561 0.437500000000 0.187500000000 0.687500000000 562 0.937500000000 0.187500000000 0.687500000000 563 0.437500000000 0.687500000000 0.687500000000 564 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0.812500000000 605 0.312500000000 0.312500000000 0.062500000000 606 0.812500000000 0.312500000000 0.062500000000 607 0.312500000000 0.812500000000 0.062500000000 608 0.812500000000 0.812500000000 0.062500000000 609 0.312500000000 0.312500000000 0.562500000000 610 0.812500000000 0.312500000000 0.562500000000 611 0.312500000000 0.812500000000 0.562500000000 612 0.812500000000 0.812500000000 0.562500000000 613 rms dE/dt= 4.7910E-03; max dE/dt= 5.4823E-02; dE/dt below (all hartree) 614 1 0.054823165345 0.000000000000 0.000000000000 615 2 -0.000078169417 0.000000000000 0.000000000000 616 3 -0.000188531625 0.000000000000 0.000000000000 617 4 0.000021718500 0.000000000000 0.000000000000 618 5 -0.000188531625 0.000000000000 0.000000000000 619 6 0.000021718500 0.000000000000 0.000000000000 620 7 0.001632874760 0.000000000000 0.000000000000 621 8 -0.000083517763 0.000000000000 0.000000000000 622 9 0.001825500597 -0.000384013651 -0.000384013651 623 10 -0.000002345281 -0.000031526981 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898 0.11013 0.11014 0.11018 0.11907 0.11909 0.11913 0.12137 0.12145 899 0.12145 0.12720 0.12727 0.13850 0.13852 0.13858 0.15614 0.15621 900 0.20070 0.20074 0.20075 0.21688 0.21691 0.21696 0.22528 0.23474 901 0.23477 0.23481 0.23948 0.23948 0.23954 0.24537 0.24538 0.24542 902 0.24610 0.24612 0.24615 0.25453 0.25456 0.25460 0.25460 0.25461 903 0.25465 0.25643 0.26424 0.26425 0.26429 0.27191 0.27212 0.27228 904 occupation numbers for kpt# 1 905 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 906 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 907 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 908 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 909 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 910 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 911 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 912 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 913 2.00000 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-0.18812 -0.18810 -0.18809 -0.18809 928 -0.18800 -0.18106 -0.18106 -0.18099 -0.16285 -0.16282 -0.16279 -0.14926 929 -0.14926 -0.14919 -0.14310 -0.14310 -0.14307 -0.14306 -0.14305 -0.14297 930 -0.08643 -0.08643 -0.08638 -0.08638 -0.08637 -0.08629 -0.08282 -0.08282 931 -0.08275 -0.07849 -0.07845 -0.07841 -0.07530 -0.07528 -0.07519 -0.04944 932 -0.04644 -0.04643 -0.04637 -0.04637 -0.04637 -0.04629 -0.01425 -0.01423 933 -0.01416 -0.00202 -0.00201 -0.00196 0.02040 0.02042 0.02044 0.02044 934 0.02046 0.02048 0.02258 0.02259 0.02262 0.04289 0.04289 0.04292 935 0.04661 0.04663 0.04667 0.04668 0.04670 0.04671 0.04859 0.04861 936 0.04866 0.06001 0.06004 0.06005 0.06005 0.06006 0.06012 0.06975 937 0.06977 0.06978 0.07025 0.07026 0.07031 0.08310 0.08310 0.08315 938 0.08389 0.08390 0.08395 0.08691 0.08694 0.08696 0.09702 0.09703 939 0.09703 0.09704 0.09707 0.09714 0.09843 0.09847 0.09850 0.10806 940 0.11009 0.11013 0.11014 0.11904 0.11908 0.11909 0.12145 0.12146 941 0.12154 0.12719 0.12725 0.13845 0.13851 0.13853 0.15611 0.15618 942 0.20069 0.20070 0.20074 0.21686 0.21691 0.21694 0.22526 0.23471 943 0.23475 0.23479 0.23948 0.23953 0.23954 0.24535 0.24539 0.24540 944 0.24608 0.24612 0.24614 0.25456 0.25460 0.25460 0.25460 0.25465 945 0.25468 0.25640 0.26423 0.26427 0.26428 0.27189 0.27197 0.27223 946 occupation numbers for kpt# 2 947 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 948 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 949 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 950 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 951 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 952 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 953 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 954 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 955 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 956 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 957 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 958 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 959 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 960 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 961 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 962 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99806 1.99799 963 0.00135 0.00134 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 967 Total charge density [el/Bohr^3] 968, Maximum= 8.4916E-02 at reduced coord. 0.4861 0.4861 0.4861 969,Next maximum= 8.4916E-02 at reduced coord. 0.4861 0.3889 0.3889 970, Minimum= 3.0996E-03 at reduced coord. 0.3125 0.3125 0.3125 971,Next minimum= 3.0996E-03 at reduced coord. 0.3125 0.5625 0.5625 972, Integrated= 2.5600E+02 973 974-------------------------------------------------------------------------------- 975 Components of total free energy (in Hartree) : 976 977 Kinetic energy = 9.61106447474737E+01 978 Hartree energy = 1.77937088974250E+01 979 XC energy = -1.35446030562187E+02 980 Ewald energy = -2.67004744264779E+02 981 PspCore energy = 1.40843998345846E+01 982 Loc. psp. energy= -7.68626301760324E+01 983 Spherical terms = 9.61804884473303E+01 984 >>>>> Internal E= -2.55144163076185E+02 985 986 -kT*entropy = -1.92857500722105E-04 987 >>>>>>>>> Etotal= -2.55144355933686E+02 988 989 "Double-counting" decomposition of free energy: 990 Band energy = -4.46702572654308E+00 991 Ewald energy = -2.67004744264779E+02 992 PspCore energy = 1.40843998345846E+01 993 Dble-C XC-energy= -4.92487879902966E+01 994 Spherical terms = 5.14919949596347E+01 995 >>>>> Internal E= -2.55144163187400E+02 996 997 -kT*entropy = -1.92857500722105E-04 998 >>>> Etotal (DC)= -2.55144356044900E+02 999 1000 >Total energy in eV = -6.94283100902400E+03 1001 >Total DC energy in eV = -6.94283101205030E+03 1002-------------------------------------------------------------------------------- 1003 1004 Cartesian components of stress tensor (hartree/bohr^3) 1005 sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07 1006 sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00 1007 sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00 1008 1009-Cartesian components of stress tensor (GPa) [Pressure= 1.5612E-01 GPa] 1010- sigma(1 1)= -1.55964446E-01 sigma(3 2)= -1.18579798E-02 1011- sigma(2 2)= -1.56202567E-01 sigma(3 1)= 0.00000000E+00 1012- sigma(3 3)= -1.56202567E-01 sigma(2 1)= 0.00000000E+00 1013 1014== END DATASET(S) ============================================================== 1015================================================================================ 1016 1017 -outvars: echo values of variables after computation -------- 1018 accesswff 1 1019 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr 1020 amu 2.80855000E+01 1021 ecut 1.83746627E+01 Hartree 1022 etotal -2.5514435604E+02 1023 fcart -2.6537052076E-03 -2.1175823681E-22 -2.1969917069E-21 1024 3.7832487781E-06 -2.1175823681E-22 -2.1969917069E-21 1025 9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21 1026 -1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21 1027 9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21 1028 -1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21 1029 -7.9039512581E-05 -2.1175823681E-22 -2.1969917069E-21 1030 4.0421344134E-06 -2.1175823681E-22 -2.1969917069E-21 1031 -8.8363528841E-05 1.8588106269E-05 1.8588106269E-05 1032 1.1299619364E-07 1.5260574034E-06 1.5260574034E-06 1033 -8.8101554048E-05 1.8330182874E-05 -1.8330182874E-05 1034 1.7229861201E-07 1.5422513448E-06 -1.5422513448E-06 1035 -8.8101554048E-05 -1.8330182874E-05 1.8330182874E-05 1036 1.7229861201E-07 -1.5422513448E-06 1.5422513448E-06 1037 -8.8363528841E-05 -1.8588106269E-05 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-3.7797200191E-06 5.1525952683E-06 5.1525952683E-06 1056 4.2300969252E-05 4.7059673773E-06 4.7059673773E-06 1057 4.1409656819E-06 4.6316471592E-06 4.2299305721E-06 1058 -1.0121375290E-05 8.1938817328E-06 6.2359800886E-06 1059 4.1409656819E-06 4.2299305721E-06 4.6316471592E-06 1060 -1.0121375290E-05 6.2359800886E-06 8.1938817328E-06 1061 -2.1545473596E-06 6.2016150269E-06 6.2016150269E-06 1062 6.5182520969E-04 4.4250948322E-04 4.4250948322E-04 1063 -2.1545473596E-06 -6.2016150269E-06 -6.2016150269E-06 1064 6.5182520969E-04 -4.4250948322E-04 -4.4250948322E-04 1065 4.1409656819E-06 -4.2299305721E-06 -4.6316471592E-06 1066 -1.0121375290E-05 -6.2359800886E-06 -8.1938817328E-06 1067 4.1409656819E-06 -4.6316471592E-06 -4.2299305721E-06 1068 -1.0121375290E-05 -8.1938817328E-06 -6.2359800886E-06 1069 -3.7797200191E-06 -5.1525952683E-06 -5.1525952683E-06 1070 4.2300969252E-05 -4.7059673773E-06 -4.7059673773E-06 1071 -1.0015915273E-05 -6.1517275416E-06 8.2804839179E-06 1072 4.2473072616E-06 -4.3207645171E-06 4.7564097302E-06 1073 6.4518321656E-04 -4.2999906824E-04 4.2999906824E-04 1074 -2.1496063600E-06 -6.1854498540E-06 6.1854498540E-06 1075 4.2111430284E-05 -4.6815584798E-06 4.6815584798E-06 1076 -3.7777586218E-06 -5.1307597744E-06 5.1307597744E-06 1077 -1.0015915273E-05 -8.2804839179E-06 6.1517275416E-06 1078 4.2473072616E-06 -4.7564097302E-06 4.3207645171E-06 1079 -1.0015915273E-05 8.2804839179E-06 -6.1517275416E-06 1080 4.2473072616E-06 4.7564097302E-06 -4.3207645171E-06 1081 4.2111430284E-05 4.6815584798E-06 -4.6815584798E-06 1082 -3.7777586218E-06 5.1307597744E-06 -5.1307597744E-06 1083 6.4518321656E-04 4.2999906824E-04 -4.2999906824E-04 1084 -2.1496063600E-06 6.1854498540E-06 -6.1854498540E-06 1085 -1.0015915273E-05 6.1517275416E-06 -8.2804839179E-06 1086 4.2473072616E-06 4.3207645171E-06 -4.7564097302E-06 1087- fftalg 112 1088 fft_opt_lob 2 1089 iprcch 6 1090 ixc 11 1091 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 1092 2.50000000E-01 -2.50000000E-01 2.50000000E-01 1093 kptrlatt 2 0 0 0 2 0 0 0 2 1094 kptrlen 4.13182113E+01 1095P mkmem 2 1096 natom 64 1097 nband 160 1098 ngfft 80 80 80 1099 ngfftdg 144 144 144 1100 nkpt 2 1101- npband 16 1102 nsym 4 1103 ntypat 1 1104 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1105 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1106 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1107 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1108 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1109 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1110 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1111 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1112 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1113 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1114 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1115 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1116 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1117 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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1152 1.998055 1.997990 0.001349 0.001342 0.001313 0.000000 1153 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1154 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1155 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1156 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1157 0.000000 0.000000 0.000000 0.000000 1158 occopt 7 1159 paral_kgb 1 1160 pawecutdg 5.51239881E+01 Hartree 1161 rprim 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00 1162 0.0000000000E+00 2.0659105642E+01 0.0000000000E+00 1163 0.0000000000E+00 0.0000000000E+00 2.0659105642E+01 1164 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 1165 spgroup 35 1166 strten -5.3011246744E-06 -5.3092182187E-06 -5.3092182187E-06 1167 -4.0304460767E-07 0.0000000000E+00 0.0000000000E+00 1168 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 1169 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 1170 tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 1171 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 1172 tolvrs 1.00000000E-12 1173 tsmear 1.00000000E-02 Hartree 1174 typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1175 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1176 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1177 1 1 1 1 1178 useylm 1 1179 wfoptalg 14 1180 wtk 0.50000 0.50000 1181 xangst 4.7934769810E+00 4.7828934368E+00 4.7828934368E+00 1182 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 1183 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 1184 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 1185 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 1186 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 1187 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 1188 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 1189 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1190 1.0249057365E+01 2.0498114729E+00 2.0498114729E+00 1191 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 1192 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 1193 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 1194 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 1195 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 1196 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 1197 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 1198 7.5159754007E+00 4.7828934368E+00 2.0498114729E+00 1199 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 1200 7.5159754007E+00 1.0249057365E+01 2.0498114729E+00 1201 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 1202 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 1203 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 1204 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 1205 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 1206 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 1207 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 1208 7.5159754007E+00 7.5159754007E+00 4.7828934368E+00 1209 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 1210 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 1211 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 1212 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 1213 6.8327049097E-01 6.8327049097E-01 6.8327049097E-01 1214 6.1494344187E+00 6.8327049097E-01 6.8327049097E-01 1215 6.8327049097E-01 6.1494344187E+00 6.8327049097E-01 1216 6.1494344187E+00 6.1494344187E+00 6.8327049097E-01 1217 6.8327049097E-01 6.8327049097E-01 6.1494344187E+00 1218 6.1494344187E+00 6.8327049097E-01 6.1494344187E+00 1219 6.8327049097E-01 6.1494344187E+00 6.1494344187E+00 1220 6.1494344187E+00 6.1494344187E+00 6.1494344187E+00 1221 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 1222 6.1494344187E+00 3.4163524549E+00 3.4163524549E+00 1223 6.8327049097E-01 8.8825163826E+00 3.4163524549E+00 1224 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 1225 6.8327049097E-01 3.4163524549E+00 8.8825163826E+00 1226 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 1227 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 1228 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 1229 3.4163524549E+00 6.8327049097E-01 3.4163524549E+00 1230 8.8825163826E+00 6.8327049097E-01 3.4163524549E+00 1231 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 1232 8.8825163826E+00 6.1494344187E+00 3.4163524549E+00 1233 3.4163524549E+00 6.8327049097E-01 8.8825163826E+00 1234 8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 1235 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 1236 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 1237 3.4163524549E+00 3.4163524549E+00 6.8327049097E-01 1238 8.8825163826E+00 3.4163524549E+00 6.8327049097E-01 1239 3.4163524549E+00 8.8825163826E+00 6.8327049097E-01 1240 8.8825163826E+00 8.8825163826E+00 6.8327049097E-01 1241 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 1242 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 1243 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 1244 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 1245 xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00 1246 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 1247 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 1248 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 1249 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 1250 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 1251 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 1252 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 1253 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 1254 1.9367911539E+01 3.8735823079E+00 3.8735823079E+00 1255 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 1256 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 1257 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 1258 1.9367911539E+01 3.8735823079E+00 1.4203135129E+01 1259 9.0383587183E+00 1.4203135129E+01 1.4203135129E+01 1260 1.9367911539E+01 1.4203135129E+01 1.4203135129E+01 1261 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 1262 1.4203135129E+01 9.0383587183E+00 3.8735823079E+00 1263 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 1264 1.4203135129E+01 1.9367911539E+01 3.8735823079E+00 1265 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 1266 1.4203135129E+01 9.0383587183E+00 1.4203135129E+01 1267 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 1268 1.4203135129E+01 1.9367911539E+01 1.4203135129E+01 1269 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 1270 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 1271 3.8735823079E+00 1.4203135129E+01 9.0383587183E+00 1272 1.4203135129E+01 1.4203135129E+01 9.0383587183E+00 1273 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 1274 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 1275 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 1276 1.4203135129E+01 1.4203135129E+01 1.9367911539E+01 1277 1.2911941026E+00 1.2911941026E+00 1.2911941026E+00 1278 1.1620746924E+01 1.2911941026E+00 1.2911941026E+00 1279 1.2911941026E+00 1.1620746924E+01 1.2911941026E+00 1280 1.1620746924E+01 1.1620746924E+01 1.2911941026E+00 1281 1.2911941026E+00 1.2911941026E+00 1.1620746924E+01 1282 1.1620746924E+01 1.2911941026E+00 1.1620746924E+01 1283 1.2911941026E+00 1.1620746924E+01 1.1620746924E+01 1284 1.1620746924E+01 1.1620746924E+01 1.1620746924E+01 1285 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 1286 1.1620746924E+01 6.4559705131E+00 6.4559705131E+00 1287 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1288 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 1289 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 1290 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 1291 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1292 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 1293 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 1294 1.6785523334E+01 1.2911941026E+00 6.4559705131E+00 1295 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 1296 1.6785523334E+01 1.1620746924E+01 6.4559705131E+00 1297 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 1298 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 1299 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 1300 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 1301 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 1302 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 1303 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 1304 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 1305 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 1306 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 1307 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 1308 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 1309 xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01 1310 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 1311 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 1312 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 1313 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 1314 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 1315 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 1316 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 1317 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 1318 9.3750000000E-01 1.8750000000E-01 1.8750000000E-01 1319 4.3750000000E-01 6.8750000000E-01 1.8750000000E-01 1320 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 1321 4.3750000000E-01 1.8750000000E-01 6.8750000000E-01 1322 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 1323 4.3750000000E-01 6.8750000000E-01 6.8750000000E-01 1324 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 1325 1.8750000000E-01 4.3750000000E-01 1.8750000000E-01 1326 6.8750000000E-01 4.3750000000E-01 1.8750000000E-01 1327 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 1328 6.8750000000E-01 9.3750000000E-01 1.8750000000E-01 1329 1.8750000000E-01 4.3750000000E-01 6.8750000000E-01 1330 6.8750000000E-01 4.3750000000E-01 6.8750000000E-01 1331 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1332 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1333 1.8750000000E-01 1.8750000000E-01 4.3750000000E-01 1334 6.8750000000E-01 1.8750000000E-01 4.3750000000E-01 1335 1.8750000000E-01 6.8750000000E-01 4.3750000000E-01 1336 6.8750000000E-01 6.8750000000E-01 4.3750000000E-01 1337 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1338 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1339 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 1340 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 1341 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 1342 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 1343 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 1344 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 1345 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 1346 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 1347 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 1348 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 1349 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 1350 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 1351 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 1352 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 1353 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 1354 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 1355 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 1356 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 1357 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 1358 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 1359 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 1360 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 1361 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 1362 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 1363 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 1364 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 1365 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 1366 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 1367 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 1368 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 1369 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 1370 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 1371 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 1372 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 1373 znucl 14.00000 1374 1375================================================================================ 1376 1377 1378- Timing analysis has been suppressed with timopt=0 1379 1380 1381 1382================================================================================ 1383 1384 Suggested references for the acknowledgment of ABINIT usage. 1385 1386 The users of ABINIT have little formal obligations with respect to the ABINIT group 1387 (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). 1388 However, it is common practice in the scientific literature, 1389 to acknowledge the efforts of people that have made the research possible. 1390 In this spirit, please find below suggested citations of work written by ABINIT developers, 1391 corresponding to implementations inside of ABINIT that you have used in the present run. 1392 Note also that it will be of great value to readers of publications presenting these results, 1393 to read papers enabling them to understand the theoretical formalism and details 1394 of the ABINIT implementation. 1395 For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. 1396 1397 [1] Large scale ab initio calculations based on three levels of parallelization 1398 F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). 1399 Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. 1400 This paper is also available at http://www.arxiv.org/abs/0707.3405 1401 1402 [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. 1403 M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). 1404 Comment : PAW calculations. Strong suggestion to cite this paper. 1405 1406 [3] ABINIT : First-principles approach of materials and nanosystem properties. 1407 X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, 1408 D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi 1409 S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, 1410 M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, 1411 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger 1412 Computer Phys. Comm. 180, 2582-2615 (2009). 1413 Comment : the third generic paper describing the ABINIT project. 1414 Note that a version of this paper, that is not formatted for Computer Phys. Comm. 1415 is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . 1416 The licence allows the authors to put it on the Web. 1417 1418 [4] A brief introduction to the ABINIT software package. 1419 X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, 1420 M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, 1421 L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. 1422 Z. Kristallogr. 220, 558-562 (2005). 1423 Comment : the second generic paper describing the ABINIT project. Note that this paper 1424 should be cited especially if you are using the GW part of ABINIT, as several authors 1425 of this part are not in the list of authors of the first or third paper. 1426 The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. 1427 Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, 1428 the licence allows the authors to put it on the Web). 1429 1430 1431 And optionally : 1432 1433 [5] First-principles computation of material properties : the ABINIT software project. 1434 X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, 1435 M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. 1436 Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 1437 Comment : the original paper describing the ABINIT project. 1438- 1439- Proc. 0 individual time (sec): cpu= 512.5 wall= 513.0 1440 1441================================================================================ 1442 1443 Calculation completed. 1444.Delivered 0 WARNINGs and 0 COMMENTs to log file. 1445+Overall time at end (sec) : cpu= 8199.2 wall= 8207.7 1446