1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 6 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-ibrav13-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 332 332 95 6290 6290 963 32 Max 333 333 96 6291 6291 964 33 Sum 1329 1329 383 25161 25161 3853 34 35 36 37 bravais-lattice index = 13 38 lattice parameter (alat) = 10.0000 a.u. 39 unit-cell volume = 1492.4812 (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)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000 53 54 crystal axes: (cart. coord. in units of alat) 55 a(1) = ( 0.500000 0.000000 -1.000000 ) 56 a(2) = ( 0.150000 1.492481 0.000000 ) 57 a(3) = ( 0.500000 0.000000 1.000000 ) 58 59 reciprocal axes: (cart. coord. in units 2 pi/alat) 60 b(1) = ( 1.000000 -0.100504 -0.500000 ) 61 b(2) = ( 0.000000 0.670025 0.000000 ) 62 b(3) = ( 1.000000 -0.100504 0.500000 ) 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= 3 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.5000000 0.1172544 0.0000000), wk = 0.5000000 88 k( 2) = ( 0.0000000 0.1675063 -0.2500000), wk = 1.0000000 89 k( 3) = ( 0.5000000 -0.2177582 0.0000000), wk = 0.5000000 90 91 Dense grid: 25161 G-vectors FFT dimensions: ( 36, 48, 36) 92 93 Estimated max dynamical RAM per process > 4.27 MB 94 95 Estimated total dynamical RAM > 17.09 MB 96 97 Initial potential from superposition of free atoms 98 99 starting charge 1.99995, renormalised to 2.00000 100 101 negative rho (up, down): 1.481E-03 0.000E+00 102 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs 103 104 total cpu time spent up to now is 0.5 secs 105 106 Self-consistent Calculation 107 108 iteration # 1 ecut= 25.00 Ry beta= 0.70 109 Davidson diagonalization with overlap 110 ethr = 1.00E-02, avg # of iterations = 7.0 111 112 negative rho (up, down): 4.228E-04 0.000E+00 113 114 total cpu time spent up to now is 0.6 secs 115 116 total energy = -2.22007206 Ry 117 Harris-Foulkes estimate = -2.29022704 Ry 118 estimated scf accuracy < 0.13314102 Ry 119 120 iteration # 2 ecut= 25.00 Ry beta= 0.70 121 Davidson diagonalization with overlap 122 ethr = 6.66E-03, avg # of iterations = 1.0 123 124 negative rho (up, down): 6.676E-05 0.000E+00 125 126 total cpu time spent up to now is 0.7 secs 127 128 total energy = -2.23113448 Ry 129 Harris-Foulkes estimate = -2.23156677 Ry 130 estimated scf accuracy < 0.00094993 Ry 131 132 iteration # 3 ecut= 25.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 4.75E-05, avg # of iterations = 4.7 135 136 negative rho (up, down): 7.157E-07 0.000E+00 137 138 total cpu time spent up to now is 0.8 secs 139 140 total energy = -2.23131937 Ry 141 Harris-Foulkes estimate = -2.23131518 Ry 142 estimated scf accuracy < 0.00000855 Ry 143 144 iteration # 4 ecut= 25.00 Ry beta= 0.70 145 Davidson diagonalization with overlap 146 ethr = 4.28E-07, avg # of iterations = 3.3 147 148 total cpu time spent up to now is 0.9 secs 149 150 total energy = -2.23131984 Ry 151 Harris-Foulkes estimate = -2.23131999 Ry 152 estimated scf accuracy < 0.00000039 Ry 153 154 iteration # 5 ecut= 25.00 Ry beta= 0.70 155 Davidson diagonalization with overlap 156 ethr = 1.97E-08, avg # of iterations = 1.0 157 158 total cpu time spent up to now is 1.0 secs 159 160 End of self-consistent calculation 161 162 k = 0.5000 0.1173 0.0000 ( 3175 PWs) bands (ev): 163 164 -10.2133 0.5811 0.9993 1.7326 165 166 k = 0.0000 0.1675-0.2500 ( 3139 PWs) bands (ev): 167 168 -10.2229 -0.0915 0.7594 1.8039 169 170 k = 0.5000-0.2178 0.0000 ( 3141 PWs) bands (ev): 171 172 -10.2119 0.6715 0.9605 1.4582 173 174 highest occupied, lowest unoccupied level (ev): -10.2119 -0.0915 175 176! total energy = -2.23131988 Ry 177 Harris-Foulkes estimate = -2.23131988 Ry 178 estimated scf accuracy < 7.3E-10 Ry 179 180 The total energy is the sum of the following terms: 181 182 one-electron contribution = -3.20422857 Ry 183 hartree contribution = 1.70913778 Ry 184 xc contribution = -1.31430751 Ry 185 ewald contribution = 0.57807843 Ry 186 187 convergence has been achieved in 5 iterations 188 189 Writing output data file pwscf.save/ 190 191 init_run : 0.21s CPU 0.47s WALL ( 1 calls) 192 electrons : 0.23s CPU 0.49s WALL ( 1 calls) 193 194 Called by init_run: 195 wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) 196 potinit : 0.01s CPU 0.03s WALL ( 1 calls) 197 hinit0 : 0.00s CPU 0.02s WALL ( 1 calls) 198 199 Called by electrons: 200 c_bands : 0.15s CPU 0.33s WALL ( 5 calls) 201 sum_band : 0.03s CPU 0.07s WALL ( 5 calls) 202 v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls) 203 mix_rho : 0.02s CPU 0.04s WALL ( 5 calls) 204 205 Called by c_bands: 206 cegterg : 0.15s CPU 0.32s WALL ( 15 calls) 207 208 Called by sum_band: 209 210 Called by *egterg: 211 h_psi : 0.12s CPU 0.27s WALL ( 69 calls) 212 g_psi : 0.00s CPU 0.00s WALL ( 51 calls) 213 cdiaghg : 0.01s CPU 0.01s WALL ( 66 calls) 214 215 Called by h_psi: 216 h_psi:pot : 0.12s CPU 0.27s WALL ( 69 calls) 217 vloc_psi : 0.11s CPU 0.27s WALL ( 69 calls) 218 219 General routines 220 fft : 0.01s CPU 0.03s WALL ( 17 calls) 221 ffts : 0.00s CPU 0.00s WALL ( 5 calls) 222 fftw : 0.12s CPU 0.29s WALL ( 488 calls) 223 224 Parallel routines 225 fft_scatt_xy : 0.01s CPU 0.02s WALL ( 510 calls) 226 fft_scatt_yz : 0.07s CPU 0.23s WALL ( 510 calls) 227 228 PWSCF : 0.47s CPU 1.00s WALL 229 230 231 This run was terminated on: 9:20: 7 19Jan2019 232 233=------------------------------------------------------------------------------= 234 JOB DONE. 235=------------------------------------------------------------------------------= 236