1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:22 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 metal-fermi_dirac.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 121 121 37 869 869 169 23 24 25 26 bravais-lattice index = 2 27 lattice parameter (alat) = 7.5000 a.u. 28 unit-cell volume = 105.4688 (a.u.)^3 29 number of atoms/cell = 1 30 number of atomic types = 1 31 number of electrons = 3.00 32 number of Kohn-Sham states= 6 33 kinetic-energy cutoff = 15.0000 Ry 34 charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file: 55 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF 56 MD5 check sum: 614279c88ff8d45c90147292d03ed420 57 Pseudo is Norm-conserving, Zval = 3.0 58 Generated by new atomic code, or converted to UPF format 59 Using radial grid of 171 points, 2 beta functions with: 60 l(1) = 0 61 l(2) = 1 62 63 atomic species valence mass pseudopotential 64 Al 3.00 26.98000 Al( 1.00) 65 66 48 Sym. Ops., with inversion, found 67 68 69 70 Cartesian axes 71 72 site n. atom positions (alat units) 73 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 74 75 number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0500 76 cart. coord. in units 2pi/alat 77 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 78 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 79 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 80 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 81 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 82 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 83 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 84 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 85 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 86 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 87 88 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 89 90 Estimated max dynamical RAM per process > 0.87 MB 91 92 Initial potential from superposition of free atoms 93 94 starting charge 2.99794, renormalised to 3.00000 95 Starting wfc are 4 randomized atomic wfcs + 2 random wfc 96 97 total cpu time spent up to now is 0.0 secs 98 99 per-process dynamical memory: 0.8 Mb 100 101 Self-consistent Calculation 102 103 iteration # 1 ecut= 15.00 Ry beta= 0.70 104 Davidson diagonalization with overlap 105 ethr = 1.00E-02, avg # of iterations = 4.2 106 107 Threshold (ethr) on eigenvalues was too large: 108 Diagonalizing with lowered threshold 109 110 Davidson diagonalization with overlap 111 ethr = 1.90E-04, avg # of iterations = 1.0 112 113 total cpu time spent up to now is 0.1 secs 114 115 total energy = -4.20868278 Ry 116 Harris-Foulkes estimate = -4.20945992 Ry 117 estimated scf accuracy < 0.00569006 Ry 118 119 iteration # 2 ecut= 15.00 Ry beta= 0.70 120 Davidson diagonalization with overlap 121 ethr = 1.90E-04, avg # of iterations = 1.0 122 123 total cpu time spent up to now is 0.1 secs 124 125 total energy = -4.20867864 Ry 126 Harris-Foulkes estimate = -4.20870674 Ry 127 estimated scf accuracy < 0.00044105 Ry 128 129 iteration # 3 ecut= 15.00 Ry beta= 0.70 130 Davidson diagonalization with overlap 131 ethr = 1.47E-05, avg # of iterations = 1.4 132 133 total cpu time spent up to now is 0.1 secs 134 135 End of self-consistent calculation 136 137 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): 138 139 -2.7443 16.7411 20.1776 20.1776 23.2660 24.1701 140 141 k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): 142 143 -1.5658 13.6731 17.3081 18.8453 20.1238 22.7017 144 145 k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 146 147 0.7472 11.5538 13.9809 15.3785 16.8416 20.9935 148 149 k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev): 150 151 4.0812 8.6635 10.5450 14.4177 15.7400 20.0593 152 153 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): 154 155 -0.4020 10.5617 15.0559 20.2774 22.2908 22.3006 156 157 k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev): 158 159 1.8811 8.4255 12.9744 15.1029 21.3103 23.4573 160 161 k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev): 162 163 5.1664 7.3400 9.7851 12.0710 20.3573 24.5649 164 165 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 166 167 4.1094 6.2824 10.9020 16.3654 18.2355 26.3735 168 169 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 170 171 0.7460 7.4135 19.3051 19.3051 21.2999 21.3000 172 173 k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev): 174 175 3.0018 5.2344 16.0308 17.3381 19.1703 23.3108 176 177 the Fermi energy is 8.2800 ev 178 179! total energy = -4.20868148 Ry 180 Harris-Foulkes estimate = -4.20868139 Ry 181 estimated scf accuracy < 0.00000030 Ry 182 183 The total energy is the sum of the following terms: 184 185 one-electron contribution = 2.96284101 Ry 186 hartree contribution = 0.00975533 Ry 187 xc contribution = -1.63459930 Ry 188 ewald contribution = -5.50183453 Ry 189 smearing contrib. (-TS) = -0.04484398 Ry 190 191 convergence has been achieved in 3 iterations 192 193 Writing output data file pwscf.save 194 195 init_run : 0.01s CPU 0.02s WALL ( 1 calls) 196 electrons : 0.08s CPU 0.08s WALL ( 1 calls) 197 198 Called by init_run: 199 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 200 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 201 202 Called by electrons: 203 c_bands : 0.06s CPU 0.07s WALL ( 4 calls) 204 sum_band : 0.01s CPU 0.01s WALL ( 4 calls) 205 v_of_rho : 0.01s CPU 0.00s WALL ( 4 calls) 206 mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) 207 208 Called by c_bands: 209 init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls) 210 cegterg : 0.06s CPU 0.06s WALL ( 40 calls) 211 212 Called by sum_band: 213 214 Called by *egterg: 215 h_psi : 0.05s CPU 0.05s WALL ( 126 calls) 216 g_psi : 0.00s CPU 0.00s WALL ( 76 calls) 217 cdiaghg : 0.01s CPU 0.01s WALL ( 106 calls) 218 219 Called by h_psi: 220 h_psi:pot : 0.05s CPU 0.05s WALL ( 126 calls) 221 h_psi:calbec : 0.00s CPU 0.00s WALL ( 126 calls) 222 vloc_psi : 0.05s CPU 0.05s WALL ( 126 calls) 223 add_vuspsi : 0.00s CPU 0.00s WALL ( 126 calls) 224 225 General routines 226 calbec : 0.00s CPU 0.00s WALL ( 126 calls) 227 fft : 0.00s CPU 0.00s WALL ( 17 calls) 228 fftw : 0.04s CPU 0.05s WALL ( 1576 calls) 229 230 231 PWSCF : 0.21s CPU 0.22s WALL 232 233 234 This run was terminated on: 10:11:22 12Jul2017 235 236=------------------------------------------------------------------------------= 237 JOB DONE. 238=------------------------------------------------------------------------------= 239