1 2 Program PWSCF v.6.5 starts on 25Apr2020 at 20:47:23 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 Fft bands division: nmany = 1 16 Reading input from metal-tetrahedra.in 17 18 Current dimensions of program PWSCF are: 19 Max number of different atomic species (ntypx) = 10 20 Max number of k-points (npk) = 40000 21 Max angular momentum in pseudopotentials (lmaxx) = 3 22 23 Subspace diagonalization in iterative solution of the eigenvalue problem: 24 a serial algorithm will be used 25 26 [opt_tetra] Optimized tetrahedron method is used. 27 28 G-vector sticks info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Sum 121 121 43 869 869 181 32 33 34 35 bravais-lattice index = 2 36 lattice parameter (alat) = 7.5000 a.u. 37 unit-cell volume = 105.4688 (a.u.)^3 38 number of atoms/cell = 1 39 number of atomic types = 1 40 number of electrons = 3.00 41 number of Kohn-Sham states= 6 42 kinetic-energy cutoff = 15.0000 Ry 43 charge density cutoff = 60.0000 Ry 44 convergence threshold = 1.0E-06 45 mixing beta = 0.7000 46 number of iterations used = 8 plain mixing 47 Exchange-correlation= SLA PZ NOGX NOGC 48 ( 1 1 0 0 0 0 0) 49 50 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 51 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 52 53 crystal axes: (cart. coord. in units of alat) 54 a(1) = ( -0.500000 0.000000 0.500000 ) 55 a(2) = ( 0.000000 0.500000 0.500000 ) 56 a(3) = ( -0.500000 0.500000 0.000000 ) 57 58 reciprocal axes: (cart. coord. in units 2 pi/alat) 59 b(1) = ( -1.000000 -1.000000 1.000000 ) 60 b(2) = ( 1.000000 1.000000 1.000000 ) 61 b(3) = ( -1.000000 1.000000 -1.000000 ) 62 63 64 PseudoPot. # 1 for Al read from file: 65 /home/giannozz/q-e-dev/test-suite/..//pseudo/Al.pz-vbc.UPF 66 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 67 Pseudo is Norm-conserving, Zval = 3.0 68 Generated by new atomic code, or converted to UPF format 69 Using radial grid of 171 points, 2 beta functions with: 70 l(1) = 0 71 l(2) = 1 72 73 atomic species valence mass pseudopotential 74 Al 3.00 26.98000 Al( 1.00) 75 76 48 Sym. Ops., with inversion, found 77 78 79 80 Cartesian axes 81 82 site n. atom positions (alat units) 83 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 84 85 number of k points= 10 (tetrahedron method) 86 cart. coord. in units 2pi/alat 87 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 88 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 89 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 90 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 91 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 92 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 93 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 94 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 95 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 96 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 97 98 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 99 100 Estimated max dynamical RAM per process > 0.86 MB 101 102 Initial potential from superposition of free atoms 103 104 starting charge 2.99794, renormalised to 3.00000 105 Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs 106 107 total cpu time spent up to now is 0.1 secs 108 109 Self-consistent Calculation 110 111 iteration # 1 ecut= 15.00 Ry beta= 0.70 112 Davidson diagonalization with overlap 113 ethr = 1.00E-02, avg # of iterations = 4.3 114 115 Threshold (ethr) on eigenvalues was too large: 116 Diagonalizing with lowered threshold 117 118 Davidson diagonalization with overlap 119 ethr = 1.95E-04, avg # of iterations = 1.0 120 121 total cpu time spent up to now is 0.2 secs 122 123 total energy = -4.16608059 Ry 124 estimated scf accuracy < 0.00584141 Ry 125 126 iteration # 2 ecut= 15.00 Ry beta= 0.70 127 Davidson diagonalization with overlap 128 ethr = 1.95E-04, avg # of iterations = 1.0 129 130 total cpu time spent up to now is 0.3 secs 131 132 total energy = -4.16607511 Ry 133 estimated scf accuracy < 0.00045558 Ry 134 135 iteration # 3 ecut= 15.00 Ry beta= 0.70 136 Davidson diagonalization with overlap 137 ethr = 1.52E-05, avg # of iterations = 1.4 138 139 total cpu time spent up to now is 0.3 secs 140 141 End of self-consistent calculation 142 143 k =-0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): 144 145 -2.7436 16.7420 20.1785 20.1785 23.2670 24.1711 146 147 k =-0.3750 0.3750-0.1250 ( 100 PWs) bands (ev): 148 149 -0.4012 10.5627 15.0567 20.2783 22.2913 22.3015 150 151 k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 152 153 3.0026 5.2352 16.0316 17.3390 19.1711 23.3117 154 155 k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): 156 157 -1.5650 13.6741 17.3089 18.8462 20.1247 22.7024 158 159 k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 160 161 0.7480 11.5547 13.9816 15.3793 16.8426 20.9941 162 163 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 164 165 5.1672 7.3409 9.7858 12.0718 20.3582 24.5657 166 167 k = 0.3750 0.1250 0.6250 ( 103 PWs) bands (ev): 168 169 1.8819 8.4264 12.9751 15.1037 21.3112 23.4581 170 171 k =-0.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 172 173 4.0820 8.6641 10.5460 14.4185 15.7410 20.0598 174 175 k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 176 177 0.7468 7.4144 19.3060 19.3060 21.3007 21.3008 178 179 k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 180 181 4.1102 6.2833 10.9026 16.3663 18.2363 26.3743 182 183 the Fermi energy is 8.1533 ev 184 185! total energy = -4.16607788 Ry 186 estimated scf accuracy < 0.00000029 Ry 187 188 The total energy is the sum of the following terms: 189 one-electron contribution = 2.96053529 Ry 190 hartree contribution = 0.00998611 Ry 191 xc contribution = -1.63476476 Ry 192 ewald contribution = -5.50183453 Ry 193 194 convergence has been achieved in 3 iterations 195 196 Writing output data file ./pwscf.save/ 197 198 init_run : 0.01s CPU 0.02s WALL ( 1 calls) 199 electrons : 0.25s CPU 0.25s WALL ( 1 calls) 200 201 Called by init_run: 202 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 203 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 204 hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) 205 206 Called by electrons: 207 c_bands : 0.05s CPU 0.05s WALL ( 4 calls) 208 sum_band : 0.20s CPU 0.20s WALL ( 4 calls) 209 v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) 210 mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) 211 212 Called by c_bands: 213 init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls) 214 cegterg : 0.05s CPU 0.05s WALL ( 40 calls) 215 216 Called by *egterg: 217 cdiaghg : 0.01s CPU 0.01s WALL ( 107 calls) 218 h_psi : 0.04s CPU 0.04s WALL ( 127 calls) 219 g_psi : 0.00s CPU 0.00s WALL ( 77 calls) 220 221 Called by h_psi: 222 h_psi:calbec : 0.00s CPU 0.00s WALL ( 127 calls) 223 vloc_psi : 0.04s CPU 0.04s WALL ( 127 calls) 224 add_vuspsi : 0.00s CPU 0.00s WALL ( 127 calls) 225 226 General routines 227 calbec : 0.00s CPU 0.00s WALL ( 127 calls) 228 fft : 0.00s CPU 0.00s WALL ( 12 calls) 229 ffts : 0.00s CPU 0.00s WALL ( 4 calls) 230 fftw : 0.03s CPU 0.03s WALL ( 1582 calls) 231 232 Parallel routines 233 234 PWSCF : 0.31s CPU 0.35s WALL 235 236 237 This run was terminated on: 20:47:23 25Apr2020 238 239=------------------------------------------------------------------------------= 240 JOB DONE. 241=------------------------------------------------------------------------------= 242