1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:45 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-allfrac.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 plain 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 48 Sym. Ops., with inversion, found (24 have fractional translation) 67 68 69 70 Cartesian axes 71 72 site n. atom positions (alat units) 73 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 74 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 75 76 number of k points= 2 77 cart. coord. in units 2pi/alat 78 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 79 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 80 81 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) 82 83 Estimated max dynamical RAM per process > 1.08 MB 84 85 Initial potential from superposition of free atoms 86 87 starting charge 7.99901, renormalised to 8.00000 88 Starting wfc are 8 randomized atomic wfcs 89 90 total cpu time spent up to now is 0.0 secs 91 92 per-process dynamical memory: 1.0 Mb 93 94 Self-consistent Calculation 95 96 iteration # 1 ecut= 12.00 Ry beta= 0.70 97 Davidson diagonalization with overlap 98 ethr = 1.00E-02, avg # of iterations = 2.0 99 100 Threshold (ethr) on eigenvalues was too large: 101 Diagonalizing with lowered threshold 102 103 Davidson diagonalization with overlap 104 ethr = 7.94E-04, avg # of iterations = 1.0 105 106 total cpu time spent up to now is 0.1 secs 107 108 total energy = -15.79102868 Ry 109 Harris-Foulkes estimate = -15.81238857 Ry 110 estimated scf accuracy < 0.06376295 Ry 111 112 iteration # 2 ecut= 12.00 Ry beta= 0.70 113 Davidson diagonalization with overlap 114 ethr = 7.97E-04, avg # of iterations = 1.0 115 116 total cpu time spent up to now is 0.1 secs 117 118 total energy = -15.79409215 Ry 119 Harris-Foulkes estimate = -15.79441847 Ry 120 estimated scf accuracy < 0.00230222 Ry 121 122 iteration # 3 ecut= 12.00 Ry beta= 0.70 123 Davidson diagonalization with overlap 124 ethr = 2.88E-05, avg # of iterations = 2.0 125 126 total cpu time spent up to now is 0.1 secs 127 128 total energy = -15.79447814 Ry 129 Harris-Foulkes estimate = -15.79450062 Ry 130 estimated scf accuracy < 0.00006304 Ry 131 132 iteration # 4 ecut= 12.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 7.88E-07, avg # of iterations = 2.0 135 136 total cpu time spent up to now is 0.1 secs 137 138 total energy = -15.79449510 Ry 139 Harris-Foulkes estimate = -15.79449679 Ry 140 estimated scf accuracy < 0.00000448 Ry 141 142 iteration # 5 ecut= 12.00 Ry beta= 0.70 143 Davidson diagonalization with overlap 144 ethr = 5.60E-08, avg # of iterations = 2.5 145 146 total cpu time spent up to now is 0.1 secs 147 148 End of self-consistent calculation 149 150 k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): 151 152 -4.8701 2.3792 5.5371 5.5371 153 154 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): 155 156 -2.9165 -0.0653 2.6795 4.0355 157 158 highest occupied level (ev): 5.5371 159 160! total energy = -15.79449593 Ry 161 Harris-Foulkes estimate = -15.79449595 Ry 162 estimated scf accuracy < 0.00000005 Ry 163 164 The total energy is the sum of the following terms: 165 166 one-electron contribution = 4.83378670 Ry 167 hartree contribution = 1.08429043 Ry 168 xc contribution = -4.81281448 Ry 169 ewald contribution = -16.89975858 Ry 170 171 convergence has been achieved in 5 iterations 172 173 174 Computing stress (Cartesian axis) and pressure 175 176 total stress (Ry/bohr**3) (kbar) P= -30.30 177 -0.00020597 -0.00000000 -0.00000000 -30.30 -0.00 -0.00 178 0.00000000 -0.00020597 0.00000000 0.00 -30.30 0.00 179 -0.00000000 0.00000000 -0.00020597 -0.00 0.00 -30.30 180 181 182 Writing output data file pwscf.save 183 184 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 185 electrons : 0.03s CPU 0.03s WALL ( 1 calls) 186 stress : 0.01s CPU 0.01s WALL ( 1 calls) 187 188 Called by init_run: 189 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 190 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 191 192 Called by electrons: 193 c_bands : 0.01s CPU 0.02s WALL ( 6 calls) 194 sum_band : 0.01s CPU 0.01s WALL ( 6 calls) 195 v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) 196 mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) 197 198 Called by c_bands: 199 init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) 200 cegterg : 0.01s CPU 0.01s WALL ( 12 calls) 201 202 Called by sum_band: 203 204 Called by *egterg: 205 h_psi : 0.00s CPU 0.01s WALL ( 35 calls) 206 g_psi : 0.00s CPU 0.00s WALL ( 21 calls) 207 cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) 208 209 Called by h_psi: 210 h_psi:pot : 0.00s CPU 0.01s WALL ( 35 calls) 211 h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) 212 vloc_psi : 0.00s CPU 0.01s WALL ( 35 calls) 213 add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) 214 215 General routines 216 calbec : 0.00s CPU 0.00s WALL ( 37 calls) 217 fft : 0.00s CPU 0.00s WALL ( 28 calls) 218 fftw : 0.00s CPU 0.01s WALL ( 332 calls) 219 220 221 PWSCF : 0.18s CPU 0.18s WALL 222 223 224 This run was terminated on: 10:15:46 12Jul2017 225 226=------------------------------------------------------------------------------= 227 JOB DONE. 228=------------------------------------------------------------------------------= 229