1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:20:36 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-ibrav8-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 12652 12652 1789 32 Max 297 297 82 12657 12657 1792 33 Sum 1185 1185 325 50615 50615 7161 34 35 36 37 bravais-lattice index = 8 38 lattice parameter (alat) = 10.0000 a.u. 39 unit-cell volume = 3000.0000 (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)= 0.000000 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) = ( 0.000000 0.000000 2.000000 ) 58 59 reciprocal axes: (cart. coord. in units 2 pi/alat) 60 b(1) = ( 1.000000 0.000000 0.000000 ) 61 b(2) = ( 0.000000 0.666667 0.000000 ) 62 b(3) = ( 0.000000 0.000000 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 8 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= 1 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.2500000 0.1666667 0.1250000), wk = 2.0000000 88 89 Dense grid: 50615 G-vectors FFT dimensions: ( 32, 48, 64) 90 91 Estimated max dynamical RAM per process > 7.83 MB 92 93 Estimated total dynamical RAM > 31.33 MB 94 95 Initial potential from superposition of free atoms 96 97 starting charge 1.99995, renormalised to 2.00000 98 99 negative rho (up, down): 4.385E-03 0.000E+00 100 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs 101 102 total cpu time spent up to now is 0.7 secs 103 104 Self-consistent Calculation 105 106 iteration # 1 ecut= 25.00 Ry beta= 0.70 107 Davidson diagonalization with overlap 108 ethr = 1.00E-02, avg # of iterations = 7.0 109 110 negative rho (up, down): 1.284E-03 0.000E+00 111 112 total cpu time spent up to now is 0.8 secs 113 114 total energy = -2.22018003 Ry 115 Harris-Foulkes estimate = -2.29039491 Ry 116 estimated scf accuracy < 0.13320356 Ry 117 118 iteration # 2 ecut= 25.00 Ry beta= 0.70 119 Davidson diagonalization with overlap 120 ethr = 6.66E-03, avg # of iterations = 1.0 121 122 negative rho (up, down): 2.563E-04 0.000E+00 123 124 total cpu time spent up to now is 0.9 secs 125 126 total energy = -2.23122147 Ry 127 Harris-Foulkes estimate = -2.23165781 Ry 128 estimated scf accuracy < 0.00096288 Ry 129 130 iteration # 3 ecut= 25.00 Ry beta= 0.70 131 Davidson diagonalization with overlap 132 ethr = 4.81E-05, avg # of iterations = 13.0 133 134 negative rho (up, down): 1.414E-05 0.000E+00 135 136 total cpu time spent up to now is 1.0 secs 137 138 total energy = -2.23142724 Ry 139 Harris-Foulkes estimate = -2.23142536 Ry 140 estimated scf accuracy < 0.00000904 Ry 141 142 iteration # 4 ecut= 25.00 Ry beta= 0.70 143 Davidson diagonalization with overlap 144 ethr = 4.52E-07, avg # of iterations = 5.0 145 146 total cpu time spent up to now is 1.1 secs 147 148 total energy = -2.23142787 Ry 149 Harris-Foulkes estimate = -2.23142800 Ry 150 estimated scf accuracy < 0.00000046 Ry 151 152 iteration # 5 ecut= 25.00 Ry beta= 0.70 153 Davidson diagonalization with overlap 154 ethr = 2.29E-08, avg # of iterations = 1.0 155 156 total cpu time spent up to now is 1.2 secs 157 158 End of self-consistent calculation 159 160 k = 0.2500 0.1667 0.1250 ( 6340 PWs) bands (ev): 161 162 -10.2827 0.2088 0.5030 1.1344 163 164 highest occupied, lowest unoccupied level (ev): -10.2827 0.2088 165 166! total energy = -2.23142791 Ry 167 Harris-Foulkes estimate = -2.23142791 Ry 168 estimated scf accuracy < 4.7E-10 Ry 169 170 The total energy is the sum of the following terms: 171 172 one-electron contribution = -3.69936192 Ry 173 hartree contribution = 1.95196755 Ry 174 xc contribution = -1.31436902 Ry 175 ewald contribution = 0.83033548 Ry 176 177 convergence has been achieved in 5 iterations 178 179 Writing output data file pwscf.save/ 180 181 init_run : 0.31s CPU 0.66s WALL ( 1 calls) 182 electrons : 0.24s CPU 0.51s WALL ( 1 calls) 183 184 Called by init_run: 185 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 186 potinit : 0.01s CPU 0.03s WALL ( 1 calls) 187 hinit0 : 0.00s CPU 0.03s WALL ( 1 calls) 188 189 Called by electrons: 190 c_bands : 0.12s CPU 0.28s WALL ( 5 calls) 191 sum_band : 0.04s CPU 0.08s WALL ( 5 calls) 192 v_of_rho : 0.02s CPU 0.05s WALL ( 6 calls) 193 mix_rho : 0.04s CPU 0.08s WALL ( 5 calls) 194 195 Called by c_bands: 196 cegterg : 0.12s CPU 0.27s WALL ( 5 calls) 197 198 Called by sum_band: 199 200 Called by *egterg: 201 h_psi : 0.09s CPU 0.21s WALL ( 33 calls) 202 g_psi : 0.00s CPU 0.00s WALL ( 27 calls) 203 cdiaghg : 0.00s CPU 0.01s WALL ( 32 calls) 204 205 Called by h_psi: 206 h_psi:pot : 0.09s CPU 0.21s WALL ( 33 calls) 207 vloc_psi : 0.09s CPU 0.21s WALL ( 33 calls) 208 209 General routines 210 fft : 0.02s CPU 0.05s WALL ( 17 calls) 211 ffts : 0.00s CPU 0.01s WALL ( 5 calls) 212 fftw : 0.09s CPU 0.22s WALL ( 196 calls) 213 214 Parallel routines 215 fft_scatt_xy : 0.01s CPU 0.02s WALL ( 218 calls) 216 fft_scatt_yz : 0.04s CPU 0.21s WALL ( 218 calls) 217 218 PWSCF : 0.56s CPU 1.23s WALL 219 220 221 This run was terminated on: 9:20:37 19Jan2019 222 223=------------------------------------------------------------------------------= 224 JOB DONE. 225=------------------------------------------------------------------------------= 226