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-ncpp.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 = PZ ( 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.bhs 56 MD5 check sum: a27a73b327aba9ec6bb45d294069e23f 57 Pseudo is Norm-conserving, Zval = 4.0 58 From published tables, or generated by old fitcar code (analytical 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 7.99900, renormalised to 8.00000 89 Starting wfc are 18 randomized atomic wfcs 90 91 total cpu time spent up to now is 0.1 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 = 7.96E-04, avg # of iterations = 1.0 106 107 total cpu time spent up to now is 0.1 secs 108 109 total energy = -15.83637767 Ry 110 Harris-Foulkes estimate = -15.85758351 Ry 111 estimated scf accuracy < 0.06475710 Ry 112 113 iteration # 2 ecut= 12.00 Ry beta= 0.70 114 Davidson diagonalization with overlap 115 ethr = 8.09E-04, avg # of iterations = 1.0 116 117 total cpu time spent up to now is 0.1 secs 118 119 total energy = -15.83927443 Ry 120 Harris-Foulkes estimate = -15.83963130 Ry 121 estimated scf accuracy < 0.00242740 Ry 122 123 iteration # 3 ecut= 12.00 Ry beta= 0.70 124 Davidson diagonalization with overlap 125 ethr = 3.03E-05, avg # of iterations = 2.5 126 127 total cpu time spent up to now is 0.1 secs 128 129 total energy = -15.83975392 Ry 130 Harris-Foulkes estimate = -15.83977528 Ry 131 estimated scf accuracy < 0.00006147 Ry 132 133 iteration # 4 ecut= 12.00 Ry beta= 0.70 134 Davidson diagonalization with overlap 135 ethr = 7.68E-07, avg # of iterations = 2.0 136 137 total cpu time spent up to now is 0.1 secs 138 139 total energy = -15.83976471 Ry 140 Harris-Foulkes estimate = -15.83976620 Ry 141 estimated scf accuracy < 0.00000391 Ry 142 143 iteration # 5 ecut= 12.00 Ry beta= 0.70 144 Davidson diagonalization with overlap 145 ethr = 4.89E-08, avg # of iterations = 2.5 146 147 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 -4.9627 2.3059 5.4686 5.4686 154 155 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): 156 157 -3.0107 -0.1465 2.6235 3.9834 158 159 highest occupied level (ev): 5.4686 160 161! total energy = -15.83976536 Ry 162 Harris-Foulkes estimate = -15.83976538 Ry 163 estimated scf accuracy < 0.00000004 Ry 164 165 The total energy is the sum of the following terms: 166 167 one-electron contribution = 4.78714168 Ry 168 hartree contribution = 1.08788645 Ry 169 xc contribution = -4.81503490 Ry 170 ewald contribution = -16.89975858 Ry 171 172 convergence has been achieved in 5 iterations 173 174 175 Computing stress (Cartesian axis) and pressure 176 177 total stress (Ry/bohr**3) (kbar) P= -54.09 178 -0.00036772 -0.00000000 0.00000000 -54.09 -0.00 0.00 179 -0.00000000 -0.00036772 -0.00000000 -0.00 -54.09 -0.00 180 0.00000000 -0.00000000 -0.00036772 0.00 -0.00 -54.09 181 182 183 Writing output data file pwscf.save 184 185 init_run : 0.04s CPU 0.04s WALL ( 1 calls) 186 electrons : 0.02s CPU 0.02s WALL ( 1 calls) 187 stress : 0.01s CPU 0.01s WALL ( 1 calls) 188 189 Called by init_run: 190 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 191 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 192 193 Called by electrons: 194 c_bands : 0.02s CPU 0.01s WALL ( 6 calls) 195 sum_band : 0.00s CPU 0.00s WALL ( 6 calls) 196 v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) 197 mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) 198 199 Called by c_bands: 200 init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls) 201 cegterg : 0.02s CPU 0.01s WALL ( 12 calls) 202 203 Called by sum_band: 204 205 Called by *egterg: 206 h_psi : 0.02s CPU 0.01s WALL ( 36 calls) 207 g_psi : 0.00s CPU 0.00s WALL ( 22 calls) 208 cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls) 209 210 Called by h_psi: 211 h_psi:pot : 0.02s CPU 0.01s WALL ( 36 calls) 212 h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls) 213 vloc_psi : 0.01s CPU 0.01s WALL ( 36 calls) 214 add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls) 215 216 General routines 217 calbec : 0.00s CPU 0.00s WALL ( 38 calls) 218 fft : 0.00s CPU 0.00s WALL ( 28 calls) 219 fftw : 0.02s CPU 0.01s WALL ( 360 calls) 220 221 222 PWSCF : 0.16s CPU 0.17s WALL 223 224 225 This run was terminated on: 10:15:49 12Jul2017 226 227=------------------------------------------------------------------------------= 228 JOB DONE. 229=------------------------------------------------------------------------------= 230