1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:22 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 dft8.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 IMPORTANT: XC functional enforced from input : 20 Exchange-correlation = SOGGA ( 1 4 17 4 0 0) 21 Any further DFT definition will be discarded 22 Please, verify this is what you really want 23 24 25 G-vector sticks info 26 -------------------- 27 sticks: dense smooth PW G-vecs: dense smooth PW 28 Sum 163 163 55 1459 1459 283 29 30 31 32 bravais-lattice index = 2 33 lattice parameter (alat) = 10.2000 a.u. 34 unit-cell volume = 265.3020 (a.u.)^3 35 number of atoms/cell = 2 36 number of atomic types = 1 37 number of electrons = 8.00 38 number of Kohn-Sham states= 4 39 kinetic-energy cutoff = 12.0000 Ry 40 charge density cutoff = 48.0000 Ry 41 convergence threshold = 1.0E-06 42 mixing beta = 0.7000 43 number of iterations used = 8 plain mixing 44 Exchange-correlation = SOGGA ( 1 4 17 4 0 0) 45 46 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 47 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 48 49 crystal axes: (cart. coord. in units of alat) 50 a(1) = ( -0.500000 0.000000 0.500000 ) 51 a(2) = ( 0.000000 0.500000 0.500000 ) 52 a(3) = ( -0.500000 0.500000 0.000000 ) 53 54 reciprocal axes: (cart. coord. in units 2 pi/alat) 55 b(1) = ( -1.000000 -1.000000 1.000000 ) 56 b(2) = ( 1.000000 1.000000 1.000000 ) 57 b(3) = ( -1.000000 1.000000 -1.000000 ) 58 59 60 PseudoPot. # 1 for Si read from file: 61 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF 62 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 63 Pseudo is Norm-conserving, Zval = 4.0 64 Generated by new atomic code, or converted to UPF format 65 Using radial grid of 431 points, 2 beta functions with: 66 l(1) = 0 67 l(2) = 1 68 69 atomic species valence mass pseudopotential 70 Si 4.00 28.08600 Si( 1.00) 71 72 24 Sym. Ops. (no inversion) found 73 (note: 24 additional sym.ops. were found but ignored 74 their fractional translations are incommensurate with FFT grid) 75 76 77 Cartesian axes 78 79 site n. atom positions (alat units) 80 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 81 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 82 83 number of k points= 2 84 cart. coord. in units 2pi/alat 85 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 86 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 87 88 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) 89 90 Estimated max dynamical RAM per process > 1.08 MB 91 92 Initial potential from superposition of free atoms 93 94 starting charge 7.99901, renormalised to 8.00000 95 Starting wfc are 8 randomized atomic wfcs 96 97 total cpu time spent up to now is 0.0 secs 98 99 per-process dynamical memory: 1.0 Mb 100 101 Self-consistent Calculation 102 103 iteration # 1 ecut= 12.00 Ry beta= 0.70 104 Davidson diagonalization with overlap 105 ethr = 1.00E-02, avg # of iterations = 2.0 106 107 Threshold (ethr) on eigenvalues was too large: 108 Diagonalizing with lowered threshold 109 110 Davidson diagonalization with overlap 111 ethr = 7.18E-04, avg # of iterations = 1.0 112 113 total cpu time spent up to now is 0.1 secs 114 115 total energy = -15.65354303 Ry 116 Harris-Foulkes estimate = -15.68728417 Ry 117 estimated scf accuracy < 0.05761291 Ry 118 119 iteration # 2 ecut= 12.00 Ry beta= 0.70 120 Davidson diagonalization with overlap 121 ethr = 7.20E-04, avg # of iterations = 1.0 122 123 total cpu time spent up to now is 0.1 secs 124 125 total energy = -15.65312792 Ry 126 Harris-Foulkes estimate = -15.65683666 Ry 127 estimated scf accuracy < 0.00194900 Ry 128 129 iteration # 3 ecut= 12.00 Ry beta= 0.70 130 Davidson diagonalization with overlap 131 ethr = 2.44E-05, avg # of iterations = 2.0 132 133 total cpu time spent up to now is 0.1 secs 134 135 total energy = -15.65368276 Ry 136 Harris-Foulkes estimate = -15.65354550 Ry 137 estimated scf accuracy < 0.00004795 Ry 138 139 iteration # 4 ecut= 12.00 Ry beta= 0.70 140 Davidson diagonalization with overlap 141 ethr = 5.99E-07, avg # of iterations = 2.5 142 143 total cpu time spent up to now is 0.1 secs 144 145 total energy = -15.65355101 Ry 146 Harris-Foulkes estimate = -15.65369806 Ry 147 estimated scf accuracy < 0.00000157 Ry 148 149 iteration # 5 ecut= 12.00 Ry beta= 0.70 150 Davidson diagonalization with overlap 151 ethr = 1.96E-08, avg # of iterations = 2.0 152 153 total cpu time spent up to now is 0.1 secs 154 155 End of self-consistent calculation 156 157 k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): 158 159 -5.0653 2.1852 5.3605 5.3605 160 161 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): 162 163 -3.1057 -0.2560 2.4698 3.8347 164 165 highest occupied level (ev): 5.3605 166 167! total energy = -15.65355530 Ry 168 Harris-Foulkes estimate = -15.65355133 Ry 169 estimated scf accuracy < 0.00000001 Ry 170 171 The total energy is the sum of the following terms: 172 173 one-electron contribution = 4.84921827 Ry 174 hartree contribution = 1.06013122 Ry 175 xc contribution = -4.66314621 Ry 176 ewald contribution = -16.89975858 Ry 177 178 convergence has been achieved in 5 iterations 179 180 Writing output data file pwscf.save 181 182 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 183 electrons : 0.04s CPU 0.04s WALL ( 1 calls) 184 185 Called by init_run: 186 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 187 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 188 189 Called by electrons: 190 c_bands : 0.01s CPU 0.02s WALL ( 6 calls) 191 sum_band : 0.01s CPU 0.00s WALL ( 6 calls) 192 v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) 193 mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) 194 195 Called by c_bands: 196 init_us_2 : 0.01s CPU 0.00s WALL ( 26 calls) 197 cegterg : 0.00s CPU 0.01s WALL ( 12 calls) 198 199 Called by sum_band: 200 201 Called by *egterg: 202 h_psi : 0.00s CPU 0.01s WALL ( 35 calls) 203 g_psi : 0.00s CPU 0.00s WALL ( 21 calls) 204 cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) 205 206 Called by h_psi: 207 h_psi:pot : 0.00s CPU 0.01s WALL ( 35 calls) 208 h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) 209 vloc_psi : 0.00s CPU 0.01s WALL ( 35 calls) 210 add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) 211 212 General routines 213 calbec : 0.00s CPU 0.00s WALL ( 35 calls) 214 fft : 0.00s CPU 0.00s WALL ( 67 calls) 215 fftw : 0.01s CPU 0.01s WALL ( 330 calls) 216 217 218 PWSCF : 0.16s CPU 0.16s WALL 219 220 221 This run was terminated on: 10: 4:22 12Jul2017 222 223=------------------------------------------------------------------------------= 224 JOB DONE. 225=------------------------------------------------------------------------------= 226