1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:48 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 scf-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 19 G-vector sticks info 20 -------------------- 21 sticks: dense smooth PW G-vecs: dense smooth PW 22 Sum 163 163 55 1459 1459 283 23 24 25 26 bravais-lattice index = 2 27 lattice parameter (alat) = 10.2000 a.u. 28 unit-cell volume = 265.3020 (a.u.)^3 29 number of atoms/cell = 2 30 number of atomic types = 1 31 number of electrons = 8.00 32 number of Kohn-Sham states= 4 33 kinetic-energy cutoff = 12.0000 Ry 34 charge density cutoff = 48.0000 Ry 35 convergence threshold = 1.0E-06 36 mixing beta = 0.7000 37 number of iterations used = 8 TF mixing 38 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 39 40 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 41 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 42 43 crystal axes: (cart. coord. in units of alat) 44 a(1) = ( -0.500000 0.000000 0.500000 ) 45 a(2) = ( 0.000000 0.500000 0.500000 ) 46 a(3) = ( -0.500000 0.500000 0.000000 ) 47 48 reciprocal axes: (cart. coord. in units 2 pi/alat) 49 b(1) = ( -1.000000 -1.000000 1.000000 ) 50 b(2) = ( 1.000000 1.000000 1.000000 ) 51 b(3) = ( -1.000000 1.000000 -1.000000 ) 52 53 54 PseudoPot. # 1 for Si read from file: 55 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF 56 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 57 Pseudo is Norm-conserving, Zval = 4.0 58 Generated by new atomic code, or converted to UPF format 59 Using radial grid of 431 points, 2 beta functions with: 60 l(1) = 0 61 l(2) = 1 62 63 atomic species valence mass pseudopotential 64 Si 4.00 28.08600 Si( 1.00) 65 66 24 Sym. Ops. (no inversion) found 67 (note: 24 additional sym.ops. were found but ignored 68 their fractional translations are incommensurate with FFT grid) 69 70 71 Cartesian axes 72 73 site n. atom positions (alat units) 74 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 75 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 76 77 number of k points= 2 78 cart. coord. in units 2pi/alat 79 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 80 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 81 82 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) 83 84 Estimated max dynamical RAM per process > 1.08 MB 85 86 Initial potential from superposition of free atoms 87 88 starting charge 7.99901, renormalised to 8.00000 89 Starting wfc are 8 randomized atomic wfcs 90 91 total cpu time spent up to now is 0.0 secs 92 93 per-process dynamical memory: 1.0 Mb 94 95 Self-consistent Calculation 96 97 iteration # 1 ecut= 12.00 Ry beta= 0.70 98 Davidson diagonalization with overlap 99 ethr = 1.00E-02, avg # of iterations = 2.0 100 101 Threshold (ethr) on eigenvalues was too large: 102 Diagonalizing with lowered threshold 103 104 Davidson diagonalization with overlap 105 ethr = 7.94E-04, avg # of iterations = 1.0 106 107 total cpu time spent up to now is 0.0 secs 108 109 total energy = -15.79822294 Ry 110 Harris-Foulkes estimate = -15.81238857 Ry 111 estimated scf accuracy < 0.06376300 Ry 112 113 iteration # 2 ecut= 12.00 Ry beta= 0.70 114 Davidson diagonalization with overlap 115 ethr = 7.97E-04, avg # of iterations = 1.0 116 117 total cpu time spent up to now is 0.1 secs 118 119 total energy = -15.79288059 Ry 120 Harris-Foulkes estimate = -15.79906957 Ry 121 estimated scf accuracy < 0.01618395 Ry 122 123 iteration # 3 ecut= 12.00 Ry beta= 0.70 124 Davidson diagonalization with overlap 125 ethr = 2.02E-04, avg # of iterations = 2.0 126 127 total cpu time spent up to now is 0.1 secs 128 129 total energy = -15.79440204 Ry 130 Harris-Foulkes estimate = -15.79427569 Ry 131 estimated scf accuracy < 0.00035270 Ry 132 133 iteration # 4 ecut= 12.00 Ry beta= 0.70 134 Davidson diagonalization with overlap 135 ethr = 4.41E-06, avg # of iterations = 2.5 136 137 total cpu time spent up to now is 0.1 secs 138 139 total energy = -15.79449058 Ry 140 Harris-Foulkes estimate = -15.79450266 Ry 141 estimated scf accuracy < 0.00004519 Ry 142 143 iteration # 5 ecut= 12.00 Ry beta= 0.70 144 Davidson diagonalization with overlap 145 ethr = 5.65E-07, avg # of iterations = 2.0 146 147 total cpu time spent up to now is 0.1 secs 148 149 End of self-consistent calculation 150 151 k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): 152 153 -4.8713 2.3779 5.5355 5.5355 154 155 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): 156 157 -2.9178 -0.0667 2.6785 4.0342 158 159 highest occupied level (ev): 5.5355 160 161! total energy = -15.79449555 Ry 162 Harris-Foulkes estimate = -15.79449533 Ry 163 estimated scf accuracy < 0.00000053 Ry 164 165 The total energy is the sum of the following terms: 166 167 one-electron contribution = 4.83344814 Ry 168 hartree contribution = 1.08483632 Ry 169 xc contribution = -4.81302143 Ry 170 ewald contribution = -16.89975858 Ry 171 172 convergence has been achieved in 5 iterations 173 174 Writing output data file pwscf.save 175 176 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 177 electrons : 0.02s CPU 0.02s WALL ( 1 calls) 178 179 Called by init_run: 180 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 181 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 182 183 Called by electrons: 184 c_bands : 0.02s CPU 0.01s WALL ( 6 calls) 185 sum_band : 0.00s CPU 0.00s WALL ( 6 calls) 186 v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) 187 mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) 188 189 Called by c_bands: 190 init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) 191 cegterg : 0.02s CPU 0.01s WALL ( 12 calls) 192 193 Called by sum_band: 194 195 Called by *egterg: 196 h_psi : 0.01s CPU 0.01s WALL ( 35 calls) 197 g_psi : 0.00s CPU 0.00s WALL ( 21 calls) 198 cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) 199 200 Called by h_psi: 201 h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls) 202 h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) 203 vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls) 204 add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) 205 206 General routines 207 calbec : 0.00s CPU 0.00s WALL ( 35 calls) 208 fft : 0.00s CPU 0.00s WALL ( 25 calls) 209 fftw : 0.01s CPU 0.01s WALL ( 314 calls) 210 211 212 PWSCF : 0.13s CPU 0.15s WALL 213 214 215 This run was terminated on: 10:15:48 12Jul2017 216 217=------------------------------------------------------------------------------= 218 JOB DONE. 219=------------------------------------------------------------------------------= 220