1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 4 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-ibrav12.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 gamma-point specific algorithms are used 25 26 Subspace diagonalization in iterative solution of the eigenvalue problem: 27 a serial algorithm will be used 28 29 30 Parallelization info 31 -------------------- 32 sticks: dense smooth PW G-vecs: dense smooth PW 33 Min 293 293 71 12583 12583 1560 34 Max 296 296 72 12592 12592 1564 35 Sum 1177 1177 287 50347 50347 6249 36 37 38 39 bravais-lattice index = 12 40 lattice parameter (alat) = 10.0000 a.u. 41 unit-cell volume = 2984.9623 (a.u.)^3 42 number of atoms/cell = 2 43 number of atomic types = 1 44 number of electrons = 2.00 45 number of Kohn-Sham states= 4 46 kinetic-energy cutoff = 25.0000 Ry 47 charge density cutoff = 100.0000 Ry 48 convergence threshold = 1.0E-08 49 mixing beta = 0.7000 50 number of iterations used = 8 plain mixing 51 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 52 53 celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000 54 celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( 1.000000 0.000000 0.000000 ) 58 a(2) = ( 0.150000 1.492481 0.000000 ) 59 a(3) = ( 0.000000 0.000000 2.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( 1.000000 -0.100504 0.000000 ) 63 b(2) = ( 0.000000 0.670025 0.000000 ) 64 b(3) = ( 0.000000 0.000000 0.500000 ) 65 66 67 PseudoPot. # 1 for H read from file: 68 /home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF 69 MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5 70 Pseudo is Norm-conserving, Zval = 1.0 71 Generated by new atomic code, or converted to UPF format 72 Using radial grid of 131 points, 0 beta functions with: 73 74 atomic species valence mass pseudopotential 75 H 1.00 1.00080 H ( 1.00) 76 77 4 Sym. Ops., with inversion, found 78 79 80 81 Cartesian axes 82 83 site n. atom positions (alat units) 84 1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 ) 85 2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 ) 86 87 number of k points= 1 88 cart. coord. in units 2pi/alat 89 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 90 91 Dense grid: 25174 G-vectors FFT dimensions: ( 32, 48, 64) 92 93 Estimated max dynamical RAM per process > 4.74 MB 94 95 Estimated total dynamical RAM > 18.97 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): 4.355E-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 0.3 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 = 6.0 111 112 negative rho (up, down): 1.273E-03 0.000E+00 113 114 total cpu time spent up to now is 0.4 secs 115 116 total energy = -2.22017840 Ry 117 Harris-Foulkes estimate = -2.28979817 Ry 118 estimated scf accuracy < 0.13220266 Ry 119 120 iteration # 2 ecut= 25.00 Ry beta= 0.70 121 Davidson diagonalization with overlap 122 ethr = 6.61E-03, avg # of iterations = 1.0 123 124 negative rho (up, down): 2.346E-04 0.000E+00 125 126 total cpu time spent up to now is 0.4 secs 127 128 total energy = -2.23134893 Ry 129 Harris-Foulkes estimate = -2.23174440 Ry 130 estimated scf accuracy < 0.00087949 Ry 131 132 iteration # 3 ecut= 25.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 4.40E-05, avg # of iterations = 9.0 135 136 negative rho (up, down): 1.424E-05 0.000E+00 137 138 total cpu time spent up to now is 0.5 secs 139 140 total energy = -2.23153793 Ry 141 Harris-Foulkes estimate = -2.23153509 Ry 142 estimated scf accuracy < 0.00000853 Ry 143 144 iteration # 4 ecut= 25.00 Ry beta= 0.70 145 Davidson diagonalization with overlap 146 ethr = 4.26E-07, avg # of iterations = 8.0 147 148 negative rho (up, down): 6.946E-08 0.000E+00 149 150 total cpu time spent up to now is 0.6 secs 151 152 total energy = -2.23153851 Ry 153 Harris-Foulkes estimate = -2.23153858 Ry 154 estimated scf accuracy < 0.00000038 Ry 155 156 iteration # 5 ecut= 25.00 Ry beta= 0.70 157 Davidson diagonalization with overlap 158 ethr = 1.91E-08, avg # of iterations = 1.0 159 160 total cpu time spent up to now is 0.6 secs 161 162 End of self-consistent calculation 163 164 k = 0.0000 0.0000 0.0000 ( 3125 PWs) bands (ev): 165 166 -10.3150 -0.2266 0.2494 1.1892 167 168 highest occupied, lowest unoccupied level (ev): -10.3150 -0.2266 169 170! total energy = -2.23153854 Ry 171 Harris-Foulkes estimate = -2.23153854 Ry 172 estimated scf accuracy < 1.0E-09 Ry 173 174 The total energy is the sum of the following terms: 175 176 one-electron contribution = -3.69409894 Ry 177 hartree contribution = 1.94523794 Ry 178 xc contribution = -1.31173671 Ry 179 ewald contribution = 0.82905917 Ry 180 181 convergence has been achieved in 5 iterations 182 183 Writing output data file pwscf.save/ 184 185 init_run : 0.15s CPU 0.30s WALL ( 1 calls) 186 electrons : 0.14s CPU 0.29s WALL ( 1 calls) 187 188 Called by init_run: 189 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 190 potinit : 0.01s CPU 0.03s WALL ( 1 calls) 191 hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) 192 193 Called by electrons: 194 c_bands : 0.06s CPU 0.14s WALL ( 5 calls) 195 sum_band : 0.02s CPU 0.04s WALL ( 5 calls) 196 v_of_rho : 0.03s CPU 0.05s WALL ( 6 calls) 197 mix_rho : 0.03s CPU 0.05s WALL ( 5 calls) 198 199 Called by c_bands: 200 regterg : 0.06s CPU 0.13s WALL ( 5 calls) 201 202 Called by sum_band: 203 204 Called by *egterg: 205 h_psi : 0.05s CPU 0.11s WALL ( 31 calls) 206 g_psi : 0.00s CPU 0.00s WALL ( 25 calls) 207 rdiaghg : 0.00s CPU 0.01s WALL ( 30 calls) 208 209 Called by h_psi: 210 h_psi:pot : 0.05s CPU 0.11s WALL ( 31 calls) 211 vloc_psi : 0.05s CPU 0.11s WALL ( 31 calls) 212 213 General routines 214 fft : 0.02s CPU 0.05s WALL ( 17 calls) 215 ffts : 0.00s CPU 0.01s WALL ( 5 calls) 216 fftw : 0.05s CPU 0.11s WALL ( 108 calls) 217 218 Parallel routines 219 fft_scatt_xy : 0.02s CPU 0.01s WALL ( 130 calls) 220 fft_scatt_yz : 0.02s CPU 0.13s WALL ( 130 calls) 221 222 PWSCF : 0.31s CPU 0.65s WALL 223 224 225 This run was terminated on: 9:20: 4 19Jan2019 226 227=------------------------------------------------------------------------------= 228 JOB DONE. 229=------------------------------------------------------------------------------= 230