1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:17 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 uspp-mixing_TF.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 file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized 19 20 G-vector sticks info 21 -------------------- 22 sticks: dense smooth PW G-vecs: dense smooth PW 23 Sum 313 151 55 3695 1243 283 24 25 26 27 bravais-lattice index = 2 28 lattice parameter (alat) = 6.7300 a.u. 29 unit-cell volume = 76.2053 (a.u.)^3 30 number of atoms/cell = 1 31 number of atomic types = 1 32 number of electrons = 11.00 33 number of Kohn-Sham states= 10 34 kinetic-energy cutoff = 25.0000 Ry 35 charge density cutoff = 200.0000 Ry 36 convergence threshold = 1.0E-06 37 mixing beta = 0.7000 38 number of iterations used = 8 TF mixing 39 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 40 41 celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000 42 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 43 44 crystal axes: (cart. coord. in units of alat) 45 a(1) = ( -0.500000 0.000000 0.500000 ) 46 a(2) = ( 0.000000 0.500000 0.500000 ) 47 a(3) = ( -0.500000 0.500000 0.000000 ) 48 49 reciprocal axes: (cart. coord. in units 2 pi/alat) 50 b(1) = ( -1.000000 -1.000000 1.000000 ) 51 b(2) = ( 1.000000 1.000000 1.000000 ) 52 b(3) = ( -1.000000 1.000000 -1.000000 ) 53 54 55 PseudoPot. # 1 for Cu read from file: 56 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF 57 MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7 58 Pseudo is Ultrasoft, Zval = 11.0 59 Generated by new atomic code, or converted to UPF format 60 Using radial grid of 899 points, 3 beta functions with: 61 l(1) = 2 62 l(2) = 2 63 l(3) = 1 64 Q(r) pseudized with 0 coefficients 65 66 67 atomic species valence mass pseudopotential 68 Cu 11.00 63.55000 Cu( 1.00) 69 70 48 Sym. Ops., with inversion, found 71 72 73 74 Cartesian axes 75 76 site n. atom positions (alat units) 77 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 78 79 number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 80 cart. coord. in units 2pi/alat 81 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 82 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 83 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 84 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 85 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 86 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 87 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 88 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 89 90 Dense grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24) 91 92 Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) 93 94 Estimated max dynamical RAM per process > 9.10 MB 95 96 Initial potential from superposition of free atoms 97 98 starting charge 10.99968, renormalised to 11.00000 99 Starting wfc are 6 randomized atomic wfcs + 4 random wfc 100 101 total cpu time spent up to now is 0.4 secs 102 103 per-process dynamical memory: 3.1 Mb 104 105 Self-consistent Calculation 106 107 iteration # 1 ecut= 25.00 Ry beta= 0.70 108 Davidson diagonalization with overlap 109 ethr = 1.00E-02, avg # of iterations = 4.9 110 111 total cpu time spent up to now is 0.5 secs 112 113 total energy = -87.76243369 Ry 114 Harris-Foulkes estimate = -87.89694855 Ry 115 estimated scf accuracy < 0.24974181 Ry 116 117 iteration # 2 ecut= 25.00 Ry beta= 0.70 118 Davidson diagonalization with overlap 119 ethr = 2.27E-03, avg # of iterations = 1.1 120 121 total cpu time spent up to now is 0.6 secs 122 123 total energy = -87.82862582 Ry 124 Harris-Foulkes estimate = -87.83350664 Ry 125 estimated scf accuracy < 0.01160685 Ry 126 127 iteration # 3 ecut= 25.00 Ry beta= 0.70 128 Davidson diagonalization with overlap 129 ethr = 1.06E-04, avg # of iterations = 1.6 130 131 negative rho (up, down): 6.500E-06 0.000E+00 132 133 total cpu time spent up to now is 0.6 secs 134 135 total energy = -87.83068897 Ry 136 Harris-Foulkes estimate = -87.83067630 Ry 137 estimated scf accuracy < 0.00028544 Ry 138 139 iteration # 4 ecut= 25.00 Ry beta= 0.70 140 Davidson diagonalization with overlap 141 ethr = 2.59E-06, avg # of iterations = 3.0 142 143 total cpu time spent up to now is 0.7 secs 144 145 total energy = -87.83068480 Ry 146 Harris-Foulkes estimate = -87.83070501 Ry 147 estimated scf accuracy < 0.00003566 Ry 148 149 iteration # 5 ecut= 25.00 Ry beta= 0.70 150 Davidson diagonalization with overlap 151 ethr = 3.24E-07, avg # of iterations = 2.0 152 153 total cpu time spent up to now is 0.7 secs 154 155 total energy = -87.83069573 Ry 156 Harris-Foulkes estimate = -87.83069882 Ry 157 estimated scf accuracy < 0.00001040 Ry 158 159 iteration # 6 ecut= 25.00 Ry beta= 0.70 160 Davidson diagonalization with overlap 161 ethr = 9.45E-08, avg # of iterations = 1.0 162 163 total cpu time spent up to now is 0.8 secs 164 165 total energy = -87.83069580 Ry 166 Harris-Foulkes estimate = -87.83069647 Ry 167 estimated scf accuracy < 0.00000150 Ry 168 169 iteration # 7 ecut= 25.00 Ry beta= 0.70 170 Davidson diagonalization with overlap 171 ethr = 1.36E-08, avg # of iterations = 1.2 172 173 total cpu time spent up to now is 0.8 secs 174 175 End of self-consistent calculation 176 177 k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 178 179 4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126 180 41.0126 41.0126 181 182 k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev): 183 184 7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699 185 38.3699 38.4662 186 187 k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev): 188 189 9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229 190 37.6064 37.6064 191 192 k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): 193 194 7.7919 10.4196 11.6191 11.9026 11.9026 12.3692 32.3364 32.3364 195 33.7585 34.5388 196 197 k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev): 198 199 9.7555 10.3166 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704 200 31.2986 35.1290 201 202 k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev): 203 204 9.6198 10.6628 10.8812 11.7278 12.0750 14.1915 24.5905 26.0214 205 35.8947 37.3859 206 207 k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): 208 209 9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776 210 28.1776 32.9153 211 212 k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev): 213 214 10.0175 10.6636 10.6636 12.0421 12.8429 20.9456 20.9456 23.1289 215 24.0486 44.6507 216 217 the Fermi energy is 15.2763 ev 218 219! total energy = -87.83069607 Ry 220 Harris-Foulkes estimate = -87.83069607 Ry 221 estimated scf accuracy < 3.0E-10 Ry 222 223 The total energy is the sum of the following terms: 224 225 one-electron contribution = -10.22275284 Ry 226 hartree contribution = 18.87923799 Ry 227 xc contribution = -14.05431340 Ry 228 ewald contribution = -82.43214134 Ry 229 smearing contrib. (-TS) = -0.00072648 Ry 230 231 convergence has been achieved in 7 iterations 232 233 Writing output data file pwscf.save 234 235 init_run : 0.37s CPU 0.38s WALL ( 1 calls) 236 electrons : 0.41s CPU 0.43s WALL ( 1 calls) 237 238 Called by init_run: 239 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 240 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 241 242 Called by electrons: 243 c_bands : 0.20s CPU 0.22s WALL ( 7 calls) 244 sum_band : 0.12s CPU 0.12s WALL ( 7 calls) 245 v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) 246 newd : 0.08s CPU 0.08s WALL ( 8 calls) 247 mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) 248 249 Called by c_bands: 250 init_us_2 : 0.01s CPU 0.01s WALL ( 120 calls) 251 cegterg : 0.19s CPU 0.20s WALL ( 56 calls) 252 253 Called by sum_band: 254 sum_band:bec : 0.00s CPU 0.00s WALL ( 56 calls) 255 addusdens : 0.06s CPU 0.07s WALL ( 7 calls) 256 257 Called by *egterg: 258 h_psi : 0.12s CPU 0.14s WALL ( 183 calls) 259 s_psi : 0.01s CPU 0.01s WALL ( 183 calls) 260 g_psi : 0.00s CPU 0.00s WALL ( 119 calls) 261 cdiaghg : 0.04s CPU 0.04s WALL ( 175 calls) 262 263 Called by h_psi: 264 h_psi:pot : 0.12s CPU 0.14s WALL ( 183 calls) 265 h_psi:calbec : 0.00s CPU 0.01s WALL ( 183 calls) 266 vloc_psi : 0.11s CPU 0.12s WALL ( 183 calls) 267 add_vuspsi : 0.01s CPU 0.01s WALL ( 183 calls) 268 269 General routines 270 calbec : 0.01s CPU 0.01s WALL ( 239 calls) 271 fft : 0.02s CPU 0.02s WALL ( 67 calls) 272 ffts : 0.00s CPU 0.00s WALL ( 15 calls) 273 fftw : 0.12s CPU 0.12s WALL ( 3302 calls) 274 interpolate : 0.00s CPU 0.01s WALL ( 15 calls) 275 276 277 PWSCF : 0.90s CPU 0.94s WALL 278 279 280 This run was terminated on: 10:16:18 12Jul2017 281 282=------------------------------------------------------------------------------= 283 JOB DONE. 284=------------------------------------------------------------------------------= 285