1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:51 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 Serial version 12 Reading input from paw-atom_spin_lda.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 19 gamma-point specific algorithms are used 20 21 G-vector sticks info 22 -------------------- 23 sticks: dense smooth PW G-vecs: dense smooth PW 24 Sum 2587 2587 649 86907 86907 10849 25 26 27 28 bravais-lattice index = 2 29 lattice parameter (alat) = 25.0000 a.u. 30 unit-cell volume = 3906.2500 (a.u.)^3 31 number of atoms/cell = 1 32 number of atomic types = 1 33 number of electrons = 6.00 34 number of Kohn-Sham states= 7 35 kinetic-energy cutoff = 30.0000 Ry 36 charge density cutoff = 120.0000 Ry 37 convergence threshold = 1.0E-06 38 mixing beta = 0.7000 39 number of iterations used = 8 plain mixing 40 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 41 42 celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 43 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 44 45 crystal axes: (cart. coord. in units of alat) 46 a(1) = ( -0.500000 0.000000 0.500000 ) 47 a(2) = ( 0.000000 0.500000 0.500000 ) 48 a(3) = ( -0.500000 0.500000 0.000000 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( -1.000000 -1.000000 1.000000 ) 52 b(2) = ( 1.000000 1.000000 1.000000 ) 53 b(3) = ( -1.000000 1.000000 -1.000000 ) 54 55 56 PseudoPot. # 1 for O read from file: 57 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-kjpaw.UPF 58 MD5 check sum: bb913733245261b4623cea235e432065 59 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 60 Generated using "atomic" code by A. Dal Corso (espresso distribution) 61 Shape of augmentation charge: BESSEL 62 Using radial grid of 1095 points, 4 beta functions with: 63 l(1) = 0 64 l(2) = 0 65 l(3) = 1 66 l(4) = 1 67 Q(r) pseudized with 0 coefficients 68 69 70 atomic species valence mass pseudopotential 71 O 6.00 1.00000 O( 1.00) 72 73 Starting magnetic structure 74 atomic species magnetization 75 O 0.000 76 77 No symmetry found 78 79 80 81 Cartesian axes 82 83 site n. atom positions (alat units) 84 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 85 86 number of k points= 1 87 cart. coord. in units 2pi/alat 88 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 89 90 Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64) 91 92 Occupations read from input 93 94 Spin-up 95 96 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 97 98 Spin-down 99 100 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101 102 Estimated max dynamical RAM per process > 92.56 MB 103 Generating pointlists ... 104 new r_m : 0.2917 (alat units) 7.2920 (a.u.) for type 1 105 106 Initial potential from superposition of free atoms 107 Check: negative starting charge=(component1): -0.007798 108 Check: negative starting charge=(component2): -0.007798 109 110 starting charge 6.00000, renormalised to 6.00000 111 112 negative rho (up, down): 7.798E-03 7.798E-03 113 Starting wfc are 4 randomized atomic wfcs + 3 random wfc 114 115 total cpu time spent up to now is 1.5 secs 116 117 per-process dynamical memory: 47.4 Mb 118 119 Self-consistent Calculation 120 121 iteration # 1 ecut= 30.00 Ry beta= 0.70 122 Davidson diagonalization with overlap 123 ethr = 1.00E-02, avg # of iterations = 5.5 124 125 negative rho (up, down): 1.217E-02 6.988E-03 126 127 total cpu time spent up to now is 2.6 secs 128 129 total energy = -40.22330107 Ry 130 Harris-Foulkes estimate = -40.13405336 Ry 131 estimated scf accuracy < 0.13513313 Ry 132 133 total magnetization = 2.00 Bohr mag/cell 134 absolute magnetization = 2.03 Bohr mag/cell 135 136 iteration # 2 ecut= 30.00 Ry beta= 0.70 137 Davidson diagonalization with overlap 138 ethr = 2.25E-03, avg # of iterations = 1.0 139 140 negative rho (up, down): 1.308E-02 4.522E-03 141 142 total cpu time spent up to now is 3.4 secs 143 144 total energy = -40.23102129 Ry 145 Harris-Foulkes estimate = -40.23172131 Ry 146 estimated scf accuracy < 0.14375333 Ry 147 148 total magnetization = 2.00 Bohr mag/cell 149 absolute magnetization = 2.04 Bohr mag/cell 150 151 iteration # 3 ecut= 30.00 Ry beta= 0.70 152 Davidson diagonalization with overlap 153 ethr = 2.25E-03, avg # of iterations = 1.0 154 155 negative rho (up, down): 1.504E-02 5.125E-03 156 157 total cpu time spent up to now is 4.2 secs 158 159 total energy = -40.24138455 Ry 160 Harris-Foulkes estimate = -40.23515297 Ry 161 estimated scf accuracy < 0.03839796 Ry 162 163 total magnetization = 2.00 Bohr mag/cell 164 absolute magnetization = 2.04 Bohr mag/cell 165 166 iteration # 4 ecut= 30.00 Ry beta= 0.70 167 Davidson diagonalization with overlap 168 ethr = 6.40E-04, avg # of iterations = 1.0 169 170 negative rho (up, down): 1.510E-02 5.495E-03 171 172 total cpu time spent up to now is 5.0 secs 173 174 total energy = -40.24250632 Ry 175 Harris-Foulkes estimate = -40.24212684 Ry 176 estimated scf accuracy < 0.01704120 Ry 177 178 total magnetization = 2.00 Bohr mag/cell 179 absolute magnetization = 2.05 Bohr mag/cell 180 181 iteration # 5 ecut= 30.00 Ry beta= 0.70 182 Davidson diagonalization with overlap 183 ethr = 2.84E-04, avg # of iterations = 2.5 184 185 negative rho (up, down): 1.524E-02 6.267E-03 186 187 total cpu time spent up to now is 5.8 secs 188 189 total energy = -40.24321961 Ry 190 Harris-Foulkes estimate = -40.24261693 Ry 191 estimated scf accuracy < 0.01054675 Ry 192 193 total magnetization = 2.00 Bohr mag/cell 194 absolute magnetization = 2.06 Bohr mag/cell 195 196 iteration # 6 ecut= 30.00 Ry beta= 0.70 197 Davidson diagonalization with overlap 198 ethr = 1.76E-04, avg # of iterations = 2.5 199 200 negative rho (up, down): 1.526E-02 7.493E-03 201 202 total cpu time spent up to now is 6.7 secs 203 204 total energy = -40.24382093 Ry 205 Harris-Foulkes estimate = -40.24331320 Ry 206 estimated scf accuracy < 0.00446889 Ry 207 208 total magnetization = 2.00 Bohr mag/cell 209 absolute magnetization = 2.06 Bohr mag/cell 210 211 iteration # 7 ecut= 30.00 Ry beta= 0.70 212 Davidson diagonalization with overlap 213 ethr = 7.45E-05, avg # of iterations = 1.0 214 215 negative rho (up, down): 1.527E-02 8.447E-03 216 217 total cpu time spent up to now is 7.5 secs 218 219 total energy = -40.24403373 Ry 220 Harris-Foulkes estimate = -40.24395186 Ry 221 estimated scf accuracy < 0.00067133 Ry 222 223 total magnetization = 2.00 Bohr mag/cell 224 absolute magnetization = 2.06 Bohr mag/cell 225 226 iteration # 8 ecut= 30.00 Ry beta= 0.70 227 Davidson diagonalization with overlap 228 ethr = 1.12E-05, avg # of iterations = 5.0 229 230 negative rho (up, down): 1.525E-02 8.433E-03 231 232 Magnetic moment per site: 233 atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000 234 235 total cpu time spent up to now is 8.4 secs 236 237 End of self-consistent calculation 238 239 ------ SPIN UP ------------ 240 241 242 k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): 243 244 -24.7099 -10.7452 -10.7424 -8.9541 -0.7765 1.7327 1.7527 245 246 ------ SPIN DOWN ---------- 247 248 249 k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): 250 251 -21.5484 -7.3103 -7.0683 -7.0666 -0.7277 1.8590 1.8777 252 253 highest occupied, lowest unoccupied level (ev): -7.3103 -7.0683 254 255! total energy = -40.24409102 Ry 256 Harris-Foulkes estimate = -40.24409102 Ry 257 estimated scf accuracy < 0.00000079 Ry 258 259 total all-electron energy = -149.044245 Ry 260 261 The total energy is the sum of the following terms: 262 263 one-electron contribution = -38.82070381 Ry 264 hartree contribution = 20.94851403 Ry 265 xc contribution = -6.51406119 Ry 266 ewald contribution = -6.60220143 Ry 267 one-center paw contrib. = -9.25563862 Ry 268 269 total magnetization = 2.00 Bohr mag/cell 270 absolute magnetization = 2.06 Bohr mag/cell 271 272 convergence has been achieved in 8 iterations 273 274 Writing output data file pwscf.save 275 276 init_run : 1.26s CPU 1.29s WALL ( 1 calls) 277 electrons : 6.78s CPU 6.90s WALL ( 1 calls) 278 279 Called by init_run: 280 wfcinit : 0.12s CPU 0.13s WALL ( 1 calls) 281 potinit : 0.26s CPU 0.27s WALL ( 1 calls) 282 283 Called by electrons: 284 c_bands : 2.55s CPU 2.58s WALL ( 8 calls) 285 sum_band : 1.56s CPU 1.58s WALL ( 8 calls) 286 v_of_rho : 1.53s CPU 1.54s WALL ( 9 calls) 287 newd : 0.58s CPU 0.60s WALL ( 9 calls) 288 PAW_pot : 0.40s CPU 0.40s WALL ( 9 calls) 289 mix_rho : 0.33s CPU 0.32s WALL ( 8 calls) 290 291 Called by c_bands: 292 init_us_2 : 0.07s CPU 0.06s WALL ( 34 calls) 293 regterg : 2.50s CPU 2.53s WALL ( 16 calls) 294 295 Called by sum_band: 296 sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls) 297 addusdens : 0.62s CPU 0.63s WALL ( 8 calls) 298 299 Called by *egterg: 300 h_psi : 2.42s CPU 2.43s WALL ( 57 calls) 301 s_psi : 0.02s CPU 0.02s WALL ( 57 calls) 302 g_psi : 0.00s CPU 0.01s WALL ( 39 calls) 303 rdiaghg : 0.02s CPU 0.01s WALL ( 55 calls) 304 305 Called by h_psi: 306 h_psi:pot : 2.41s CPU 2.42s WALL ( 57 calls) 307 h_psi:calbec : 0.04s CPU 0.04s WALL ( 57 calls) 308 vloc_psi : 2.35s CPU 2.36s WALL ( 57 calls) 309 add_vuspsi : 0.02s CPU 0.02s WALL ( 57 calls) 310 311 General routines 312 calbec : 0.05s CPU 0.05s WALL ( 73 calls) 313 fft : 1.09s CPU 1.11s WALL ( 95 calls) 314 fftw : 2.54s CPU 2.51s WALL ( 398 calls) 315 316 317 PWSCF : 8.28s CPU 8.44s WALL 318 319 320 This run was terminated on: 10:13: 0 12Jul2017 321 322=------------------------------------------------------------------------------= 323 JOB DONE. 324=------------------------------------------------------------------------------= 325