1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:31 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 4 processors 13 14 MPI processes distributed on 1 nodes 15 R & G space division: proc/nbgrp/npool/nimage = 4 16 Reading input from lattice-ibrav-12-kauto.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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized 23 24 Subspace diagonalization in iterative solution of the eigenvalue problem: 25 a serial algorithm will be used 26 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 296 296 81 12592 12592 1789 32 Max 297 297 82 12598 12598 1792 33 Sum 1185 1185 325 50377 50377 7161 34 35 36 37 bravais-lattice index = -12 38 lattice parameter (alat) = 10.0000 a.u. 39 unit-cell volume = 2984.9623 (a.u.)^3 40 number of atoms/cell = 2 41 number of atomic types = 1 42 number of electrons = 2.00 43 number of Kohn-Sham states= 4 44 kinetic-energy cutoff = 25.0000 Ry 45 charge density cutoff = 100.0000 Ry 46 convergence threshold = 1.0E-08 47 mixing beta = 0.7000 48 number of iterations used = 8 plain mixing 49 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 50 51 celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000 52 celldm(4)= 0.000000 celldm(5)= 0.100000 celldm(6)= 0.000000 53 54 crystal axes: (cart. coord. in units of alat) 55 a(1) = ( 1.000000 0.000000 0.000000 ) 56 a(2) = ( 0.000000 1.500000 0.000000 ) 57 a(3) = ( 0.200000 0.000000 1.989975 ) 58 59 reciprocal axes: (cart. coord. in units 2 pi/alat) 60 b(1) = ( 1.000000 0.000000 -0.100504 ) 61 b(2) = ( 0.000000 0.666667 0.000000 ) 62 b(3) = ( 0.000000 0.000000 0.502519 ) 63 64 65 PseudoPot. # 1 for H read from file: 66 /home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF 67 MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5 68 Pseudo is Norm-conserving, Zval = 1.0 69 Generated by new atomic code, or converted to UPF format 70 Using radial grid of 131 points, 0 beta functions with: 71 72 atomic species valence mass pseudopotential 73 H 1.00 1.00080 H ( 1.00) 74 75 4 Sym. Ops., with inversion, found 76 77 78 79 Cartesian axes 80 81 site n. atom positions (alat units) 82 1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 ) 83 2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 ) 84 85 number of k points= 2 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000 88 k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000 89 90 Dense grid: 50377 G-vectors FFT dimensions: ( 32, 48, 64) 91 92 Estimated max dynamical RAM per process > 7.99 MB 93 94 Estimated total dynamical RAM > 31.97 MB 95 96 Initial potential from superposition of free atoms 97 98 starting charge 1.99995, renormalised to 2.00000 99 100 negative rho (up, down): 4.315E-03 0.000E+00 101 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs 102 103 total cpu time spent up to now is 0.9 secs 104 105 Self-consistent Calculation 106 107 iteration # 1 ecut= 25.00 Ry beta= 0.70 108 Davidson diagonalization with overlap 109 ethr = 1.00E-02, avg # of iterations = 9.0 110 111 negative rho (up, down): 1.263E-03 0.000E+00 112 113 total cpu time spent up to now is 1.1 secs 114 115 total energy = -2.22014154 Ry 116 Harris-Foulkes estimate = -2.29034691 Ry 117 estimated scf accuracy < 0.13318500 Ry 118 119 iteration # 2 ecut= 25.00 Ry beta= 0.70 120 Davidson diagonalization with overlap 121 ethr = 6.66E-03, avg # of iterations = 1.0 122 123 negative rho (up, down): 2.505E-04 0.000E+00 124 125 total cpu time spent up to now is 1.2 secs 126 127 total energy = -2.23118548 Ry 128 Harris-Foulkes estimate = -2.23162268 Ry 129 estimated scf accuracy < 0.00096020 Ry 130 131 iteration # 3 ecut= 25.00 Ry beta= 0.70 132 Davidson diagonalization with overlap 133 ethr = 4.80E-05, avg # of iterations = 8.5 134 135 negative rho (up, down): 1.207E-05 0.000E+00 136 137 total cpu time spent up to now is 1.4 secs 138 139 total energy = -2.23138693 Ry 140 Harris-Foulkes estimate = -2.23138486 Ry 141 estimated scf accuracy < 0.00000882 Ry 142 143 iteration # 4 ecut= 25.00 Ry beta= 0.70 144 Davidson diagonalization with overlap 145 ethr = 4.41E-07, avg # of iterations = 5.5 146 147 total cpu time spent up to now is 1.6 secs 148 149 total energy = -2.23138749 Ry 150 Harris-Foulkes estimate = -2.23138762 Ry 151 estimated scf accuracy < 0.00000043 Ry 152 153 iteration # 5 ecut= 25.00 Ry beta= 0.70 154 Davidson diagonalization with overlap 155 ethr = 2.14E-08, avg # of iterations = 1.0 156 157 total cpu time spent up to now is 1.7 secs 158 159 End of self-consistent calculation 160 161 k = 0.2500 0.1667 0.1005 ( 6294 PWs) bands (ev): 162 163 -10.2815 0.1940 0.5346 1.1183 164 165 k = 0.2500 0.1667-0.1508 ( 6316 PWs) bands (ev): 166 167 -10.2829 0.2251 0.4759 1.1517 168 169 highest occupied, lowest unoccupied level (ev): -10.2815 0.1940 170 171! total energy = -2.23138753 Ry 172 Harris-Foulkes estimate = -2.23138753 Ry 173 estimated scf accuracy < 5.5E-10 Ry 174 175 The total energy is the sum of the following terms: 176 177 one-electron contribution = -3.69386213 Ry 178 hartree contribution = 1.94924347 Ry 179 xc contribution = -1.31435541 Ry 180 ewald contribution = 0.82758653 Ry 181 182 convergence has been achieved in 5 iterations 183 184 Writing output data file pwscf.save/ 185 186 init_run : 0.39s CPU 0.84s WALL ( 1 calls) 187 electrons : 0.38s CPU 0.83s WALL ( 1 calls) 188 189 Called by init_run: 190 wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) 191 potinit : 0.01s CPU 0.04s WALL ( 1 calls) 192 hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) 193 194 Called by electrons: 195 c_bands : 0.26s CPU 0.54s WALL ( 5 calls) 196 sum_band : 0.06s CPU 0.12s WALL ( 5 calls) 197 v_of_rho : 0.03s CPU 0.07s WALL ( 6 calls) 198 mix_rho : 0.04s CPU 0.08s WALL ( 5 calls) 199 200 Called by c_bands: 201 cegterg : 0.26s CPU 0.53s WALL ( 10 calls) 202 203 Called by sum_band: 204 205 Called by *egterg: 206 h_psi : 0.20s CPU 0.41s WALL ( 62 calls) 207 g_psi : 0.00s CPU 0.01s WALL ( 50 calls) 208 cdiaghg : 0.02s CPU 0.01s WALL ( 60 calls) 209 210 Called by h_psi: 211 h_psi:pot : 0.20s CPU 0.41s WALL ( 62 calls) 212 vloc_psi : 0.20s CPU 0.41s WALL ( 62 calls) 213 214 General routines 215 fft : 0.02s CPU 0.05s WALL ( 17 calls) 216 ffts : 0.00s CPU 0.01s WALL ( 5 calls) 217 fftw : 0.19s CPU 0.43s WALL ( 382 calls) 218 219 Parallel routines 220 fft_scatt_xy : 0.04s CPU 0.04s WALL ( 404 calls) 221 fft_scatt_yz : 0.08s CPU 0.36s WALL ( 404 calls) 222 223 PWSCF : 0.79s CPU 1.72s WALL 224 225 226 This run was terminated on: 9:19:32 19Jan2019 227 228=------------------------------------------------------------------------------= 229 JOB DONE. 230=------------------------------------------------------------------------------= 231