1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:41 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.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 PW PBX PBC ( 1 4 3 4 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.pbe-kjpaw.UPF 58 MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a 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): -0.000870 108 Check: negative starting charge=(component2): -0.000870 109 110 starting charge 6.00001, renormalised to 6.00000 111 112 negative rho (up, down): 8.702E-04 8.702E-04 113 Starting wfc are 4 randomized atomic wfcs + 3 random wfc 114 115 total cpu time spent up to now is 2.1 secs 116 117 per-process dynamical memory: 54.0 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): 1.328E-03 1.380E-03 126 127 total cpu time spent up to now is 3.8 secs 128 129 total energy = -41.23975836 Ry 130 Harris-Foulkes estimate = -41.12662497 Ry 131 estimated scf accuracy < 0.12608872 Ry 132 133 total magnetization = 2.00 Bohr mag/cell 134 absolute magnetization = 2.01 Bohr mag/cell 135 136 iteration # 2 ecut= 30.00 Ry beta= 0.70 137 Davidson diagonalization with overlap 138 ethr = 2.10E-03, avg # of iterations = 1.0 139 140 negative rho (up, down): 1.654E-03 2.078E-03 141 142 total cpu time spent up to now is 5.2 secs 143 144 total energy = -41.26329723 Ry 145 Harris-Foulkes estimate = -41.24463683 Ry 146 estimated scf accuracy < 0.01288320 Ry 147 148 total magnetization = 2.00 Bohr mag/cell 149 absolute magnetization = 2.01 Bohr mag/cell 150 151 iteration # 3 ecut= 30.00 Ry beta= 0.70 152 Davidson diagonalization with overlap 153 ethr = 2.15E-04, avg # of iterations = 5.5 154 155 negative rho (up, down): 1.679E-03 2.003E-03 156 157 total cpu time spent up to now is 6.8 secs 158 159 total energy = -41.26488669 Ry 160 Harris-Foulkes estimate = -41.26494065 Ry 161 estimated scf accuracy < 0.00037770 Ry 162 163 total magnetization = 2.00 Bohr mag/cell 164 absolute magnetization = 2.02 Bohr mag/cell 165 166 iteration # 4 ecut= 30.00 Ry beta= 0.70 167 Davidson diagonalization with overlap 168 ethr = 6.29E-06, avg # of iterations = 16.0 169 170 negative rho (up, down): 1.727E-03 1.951E-03 171 172 total cpu time spent up to now is 8.9 secs 173 174 total energy = -41.26503014 Ry 175 Harris-Foulkes estimate = -41.26500958 Ry 176 estimated scf accuracy < 0.00004846 Ry 177 178 total magnetization = 2.00 Bohr mag/cell 179 absolute magnetization = 2.02 Bohr mag/cell 180 181 iteration # 5 ecut= 30.00 Ry beta= 0.70 182 Davidson diagonalization with overlap 183 ethr = 8.08E-07, avg # of iterations = 9.5 184 185 negative rho (up, down): 1.729E-03 1.935E-03 186 187 Magnetic moment per site: 188 atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000 189 190 total cpu time spent up to now is 10.6 secs 191 192 End of self-consistent calculation 193 194 ------ SPIN UP ------------ 195 196 197 k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): 198 199 -24.9956 -10.7286 -10.7284 -8.6393 -0.6273 1.7928 1.7940 200 201 ------ SPIN DOWN ---------- 202 203 204 k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): 205 206 -21.3864 -7.4226 -6.3284 -6.3250 -0.5090 1.9393 2.0639 207 208 highest occupied, lowest unoccupied level (ev): -7.4226 -6.3284 209 210! total energy = -41.26504020 Ry 211 Harris-Foulkes estimate = -41.26503951 Ry 212 estimated scf accuracy < 0.00000038 Ry 213 214 total all-electron energy = -150.025786 Ry 215 216 The total energy is the sum of the following terms: 217 218 one-electron contribution = -38.87626429 Ry 219 hartree contribution = 20.87849610 Ry 220 xc contribution = -6.69549985 Ry 221 ewald contribution = -6.60220143 Ry 222 one-center paw contrib. = -9.96957073 Ry 223 224 total magnetization = 2.00 Bohr mag/cell 225 absolute magnetization = 2.03 Bohr mag/cell 226 227 convergence has been achieved in 5 iterations 228 229 Writing output data file pwscf.save 230 231 init_run : 1.80s CPU 1.86s WALL ( 1 calls) 232 electrons : 8.41s CPU 8.51s WALL ( 1 calls) 233 234 Called by init_run: 235 wfcinit : 0.14s CPU 0.14s WALL ( 1 calls) 236 potinit : 0.82s CPU 0.86s WALL ( 1 calls) 237 238 Called by electrons: 239 c_bands : 2.80s CPU 2.83s WALL ( 5 calls) 240 sum_band : 1.00s CPU 1.01s WALL ( 5 calls) 241 v_of_rho : 3.56s CPU 3.60s WALL ( 6 calls) 242 newd : 0.38s CPU 0.39s WALL ( 6 calls) 243 PAW_pot : 1.28s CPU 1.30s WALL ( 6 calls) 244 mix_rho : 0.16s CPU 0.16s WALL ( 5 calls) 245 246 Called by c_bands: 247 init_us_2 : 0.03s CPU 0.04s WALL ( 22 calls) 248 regterg : 2.77s CPU 2.80s WALL ( 10 calls) 249 250 Called by sum_band: 251 sum_band:bec : 0.00s CPU 0.00s WALL ( 10 calls) 252 addusdens : 0.39s CPU 0.40s WALL ( 5 calls) 253 254 Called by *egterg: 255 h_psi : 2.63s CPU 2.66s WALL ( 87 calls) 256 s_psi : 0.02s CPU 0.02s WALL ( 87 calls) 257 g_psi : 0.01s CPU 0.01s WALL ( 75 calls) 258 rdiaghg : 0.01s CPU 0.01s WALL ( 85 calls) 259 260 Called by h_psi: 261 h_psi:pot : 2.63s CPU 2.66s WALL ( 87 calls) 262 h_psi:calbec : 0.04s CPU 0.04s WALL ( 87 calls) 263 vloc_psi : 2.58s CPU 2.60s WALL ( 87 calls) 264 add_vuspsi : 0.01s CPU 0.02s WALL ( 87 calls) 265 266 General routines 267 calbec : 0.05s CPU 0.05s WALL ( 97 calls) 268 fft : 1.71s CPU 1.72s WALL ( 146 calls) 269 fftw : 2.52s CPU 2.57s WALL ( 376 calls) 270 271 272 PWSCF : 10.46s CPU 10.62s WALL 273 274 275 This run was terminated on: 10:12:51 12Jul2017 276 277=------------------------------------------------------------------------------= 278 JOB DONE. 279=------------------------------------------------------------------------------= 280