1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:21 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 uspp1-coulomb.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 ============================================================ 20 | pseudopotential report for atomic species: 1 | 21 | pseudo potential version 7 3 2 | 22 ------------------------------------------------------------ 23 | oxygen PBE exchange-corr | 24 | z = 8. zv( 1) = 6. exfact = 5.00000 | 25 | ifpcor = 0 atomic energy = -31.58351 Ry | 26 | index orbital occupation energy | 27 | 1 200 2.00 -1.76 | 28 | 2 210 4.00 -0.66 | 29 | rinner = 0.7000 0.7000 0.7000 | 30 | new generation scheme: | 31 | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | 32 | ibeta l epsilon rcut | 33 | 1 0 -1.76 1.20 | 34 | 2 0 -0.66 1.20 | 35 | 3 1 -1.76 1.20 | 36 | 4 1 -0.66 1.20 | 37 ============================================================ 38 39 gamma-point specific algorithms are used 40 41 G-vector sticks info 42 -------------------- 43 sticks: dense smooth PW G-vecs: dense smooth PW 44 Sum 3181 3181 793 135043 135043 16879 45 46 47 48 bravais-lattice index = 1 49 lattice parameter (alat) = 20.0000 a.u. 50 unit-cell volume = 8000.0000 (a.u.)^3 51 number of atoms/cell = 3 52 number of atomic types = 2 53 number of electrons = 8.00 54 number of Kohn-Sham states= 4 55 kinetic-energy cutoff = 25.0000 Ry 56 charge density cutoff = 100.0000 Ry 57 convergence threshold = 1.0E-06 58 mixing beta = 0.7000 59 number of iterations used = 8 plain mixing 60 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 61 62 celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 63 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 64 65 crystal axes: (cart. coord. in units of alat) 66 a(1) = ( 1.000000 0.000000 0.000000 ) 67 a(2) = ( 0.000000 1.000000 0.000000 ) 68 a(3) = ( 0.000000 0.000000 1.000000 ) 69 70 reciprocal axes: (cart. coord. in units 2 pi/alat) 71 b(1) = ( 1.000000 0.000000 0.000000 ) 72 b(2) = ( 0.000000 1.000000 0.000000 ) 73 b(3) = ( 0.000000 0.000000 1.000000 ) 74 75 76 PseudoPot. # 1 for ox read from file: 77 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O_US.van 78 MD5 check sum: 7e325307d184e51bd80757047dcf04f9 79 Pseudo is Ultrasoft, Zval = 6.0 80 Generated by Vanderbilt code, v. 7.3.2 81 Using radial grid of 737 points, 4 beta functions with: 82 l(1) = 0 83 l(2) = 0 84 l(3) = 1 85 l(4) = 1 86 Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700 87 88 89 PseudoPot. # 2 for H read from file: 90 /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.coulomb-ae.UPF 91 MD5 check sum: 77822c82c66c143e367914000e4b9459 92 Pseudo is Norm-conserving, Zval = 1.0 93 Generated by new atomic code, or converted to UPF format 94 Using radial grid of 1451 points, 0 beta functions with: 95 96 atomic species valence mass pseudopotential 97 O 6.00 16.00000 ox( 1.00) 98 H 1.00 2.00000 H ( 1.00) 99 100 4 Sym. Ops. (no inversion) found 101 102 103 104 Cartesian axes 105 106 site n. atom positions (alat units) 107 1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 108 2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 ) 109 3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 ) 110 111 number of k points= 1 112 cart. coord. in units 2pi/alat 113 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 114 115 Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64) 116 117 Estimated max dynamical RAM per process > 103.17 MB 118 119 Initial potential from superposition of free atoms 120 Check: negative starting charge= -0.065614 121 122 starting charge 7.99998, renormalised to 8.00000 123 124 negative rho (up, down): 6.561E-02 0.000E+00 125 Starting wfc are 4 randomized atomic wfcs 126 127 total cpu time spent up to now is 1.0 secs 128 129 per-process dynamical memory: 42.4 Mb 130 131 Self-consistent Calculation 132 133 iteration # 1 ecut= 25.00 Ry beta= 0.70 134 Davidson diagonalization with overlap 135 ethr = 1.00E-02, avg # of iterations = 2.0 136 137 negative rho (up, down): 6.002E-02 0.000E+00 138 139 total cpu time spent up to now is 1.6 secs 140 141 total energy = -34.11645167 Ry 142 Harris-Foulkes estimate = -34.52232240 Ry 143 estimated scf accuracy < 0.55238556 Ry 144 145 iteration # 2 ecut= 25.00 Ry beta= 0.70 146 Davidson diagonalization with overlap 147 ethr = 6.90E-03, avg # of iterations = 3.0 148 149 negative rho (up, down): 5.161E-02 0.000E+00 150 151 total cpu time spent up to now is 2.2 secs 152 153 total energy = -34.22925987 Ry 154 Harris-Foulkes estimate = -34.52746502 Ry 155 estimated scf accuracy < 0.63710179 Ry 156 157 iteration # 3 ecut= 25.00 Ry beta= 0.70 158 Davidson diagonalization with overlap 159 ethr = 6.90E-03, avg # of iterations = 2.0 160 161 negative rho (up, down): 6.240E-02 0.000E+00 162 163 total cpu time spent up to now is 2.9 secs 164 165 total energy = -34.35967400 Ry 166 Harris-Foulkes estimate = -34.36268724 Ry 167 estimated scf accuracy < 0.00664156 Ry 168 169 iteration # 4 ecut= 25.00 Ry beta= 0.70 170 Davidson diagonalization with overlap 171 ethr = 8.30E-05, avg # of iterations = 2.0 172 173 negative rho (up, down): 6.003E-02 0.000E+00 174 175 total cpu time spent up to now is 3.5 secs 176 177 total energy = -34.36203858 Ry 178 Harris-Foulkes estimate = -34.36247182 Ry 179 estimated scf accuracy < 0.00121371 Ry 180 181 iteration # 5 ecut= 25.00 Ry beta= 0.70 182 Davidson diagonalization with overlap 183 ethr = 1.52E-05, avg # of iterations = 1.0 184 185 negative rho (up, down): 6.000E-02 0.000E+00 186 187 total cpu time spent up to now is 4.1 secs 188 189 total energy = -34.36205087 Ry 190 Harris-Foulkes estimate = -34.36209384 Ry 191 estimated scf accuracy < 0.00012691 Ry 192 193 iteration # 6 ecut= 25.00 Ry beta= 0.70 194 Davidson diagonalization with overlap 195 ethr = 1.59E-06, avg # of iterations = 2.0 196 197 negative rho (up, down): 6.023E-02 0.000E+00 198 199 total cpu time spent up to now is 4.7 secs 200 201 total energy = -34.36206330 Ry 202 Harris-Foulkes estimate = -34.36206349 Ry 203 estimated scf accuracy < 0.00000126 Ry 204 205 iteration # 7 ecut= 25.00 Ry beta= 0.70 206 Davidson diagonalization with overlap 207 ethr = 1.58E-08, avg # of iterations = 3.0 208 209 negative rho (up, down): 6.021E-02 0.000E+00 210 211 total cpu time spent up to now is 5.3 secs 212 213 End of self-consistent calculation 214 215 k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev): 216 217 -25.4732 -13.5022 -8.8357 -7.1781 218 219 highest occupied level (ev): -7.1781 220 221! total energy = -34.36206338 Ry 222 Harris-Foulkes estimate = -34.36206373 Ry 223 estimated scf accuracy < 0.00000089 Ry 224 225 The total energy is the sum of the following terms: 226 227 one-electron contribution = -65.19442528 Ry 228 hartree contribution = 34.05257706 Ry 229 xc contribution = -8.46886465 Ry 230 ewald contribution = 5.24864950 Ry 231 232 convergence has been achieved in 7 iterations 233 234 Forces acting on atoms (cartesian axes, Ry/au): 235 236 atom 1 type 1 force = -0.09645906 -0.09645906 0.00000000 237 atom 2 type 2 force = 0.10483288 -0.00837382 0.00000000 238 atom 3 type 2 force = -0.00837382 0.10483288 0.00000000 239 240 Total force = 0.201814 Total SCF correction = 0.000494 241 242 243 Computing stress (Cartesian axis) and pressure 244 245 total stress (Ry/bohr**3) (kbar) P= -0.33 246 0.00000523 -0.00000613 0.00000000 0.77 -0.90 0.00 247 -0.00000613 0.00000523 -0.00000000 -0.90 0.77 -0.00 248 0.00000000 -0.00000000 -0.00001714 0.00 -0.00 -2.52 249 250 251 Writing output data file pwscf.save 252 253 init_run : 0.89s CPU 0.92s WALL ( 1 calls) 254 electrons : 4.16s CPU 4.37s WALL ( 1 calls) 255 forces : 0.29s CPU 0.31s WALL ( 1 calls) 256 stress : 0.62s CPU 0.70s WALL ( 1 calls) 257 258 Called by init_run: 259 wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) 260 potinit : 0.37s CPU 0.39s WALL ( 1 calls) 261 262 Called by electrons: 263 c_bands : 0.74s CPU 0.74s WALL ( 7 calls) 264 sum_band : 0.78s CPU 0.88s WALL ( 7 calls) 265 v_of_rho : 2.35s CPU 2.37s WALL ( 8 calls) 266 newd : 0.46s CPU 0.55s WALL ( 8 calls) 267 mix_rho : 0.17s CPU 0.17s WALL ( 7 calls) 268 269 Called by c_bands: 270 init_us_2 : 0.02s CPU 0.04s WALL ( 15 calls) 271 regterg : 0.71s CPU 0.71s WALL ( 7 calls) 272 273 Called by sum_band: 274 sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls) 275 addusdens : 0.47s CPU 0.56s WALL ( 7 calls) 276 277 Called by *egterg: 278 h_psi : 0.68s CPU 0.67s WALL ( 23 calls) 279 s_psi : 0.00s CPU 0.01s WALL ( 23 calls) 280 g_psi : 0.00s CPU 0.00s WALL ( 15 calls) 281 rdiaghg : 0.00s CPU 0.00s WALL ( 22 calls) 282 283 Called by h_psi: 284 h_psi:pot : 0.68s CPU 0.67s WALL ( 23 calls) 285 h_psi:calbec : 0.02s CPU 0.02s WALL ( 23 calls) 286 vloc_psi : 0.65s CPU 0.64s WALL ( 23 calls) 287 add_vuspsi : 0.00s CPU 0.01s WALL ( 23 calls) 288 289 General routines 290 calbec : 0.02s CPU 0.03s WALL ( 35 calls) 291 fft : 1.28s CPU 1.28s WALL ( 111 calls) 292 fftw : 0.69s CPU 0.66s WALL ( 100 calls) 293 294 295 PWSCF : 6.09s CPU 6.43s WALL 296 297 298 This run was terminated on: 10:16:27 12Jul2017 299 300=------------------------------------------------------------------------------= 301 JOB DONE. 302=------------------------------------------------------------------------------= 303