1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:55 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-ibrav10.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 193 193 47 3179 3179 392 34 Max 196 196 48 3180 3180 395 35 Sum 777 777 191 12719 12719 1575 36 37 38 39 bravais-lattice index = 10 40 lattice parameter (alat) = 10.0000 a.u. 41 unit-cell volume = 750.0000 (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)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( 0.500000 0.000000 1.000000 ) 58 a(2) = ( 0.500000 0.750000 0.000000 ) 59 a(3) = ( 0.000000 0.750000 1.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( 1.000000 -0.666667 0.500000 ) 63 b(2) = ( 1.000000 0.666667 -0.500000 ) 64 b(3) = ( -1.000000 0.666667 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 8 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: 6360 G-vectors FFT dimensions: ( 36, 30, 40) 92 93 Estimated max dynamical RAM per process > 1.52 MB 94 95 Estimated total dynamical RAM > 6.07 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): 4.112E-06 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 = 5.0 111 112 negative rho (up, down): 3.227E-08 0.000E+00 113 114 total cpu time spent up to now is 0.3 secs 115 116 total energy = -2.22601067 Ry 117 Harris-Foulkes estimate = -2.29301838 Ry 118 estimated scf accuracy < 0.12790324 Ry 119 120 iteration # 2 ecut= 25.00 Ry beta= 0.70 121 Davidson diagonalization with overlap 122 ethr = 6.40E-03, avg # of iterations = 1.0 123 124 total cpu time spent up to now is 0.3 secs 125 126 total energy = -2.23790260 Ry 127 Harris-Foulkes estimate = -2.23810387 Ry 128 estimated scf accuracy < 0.00051331 Ry 129 130 iteration # 3 ecut= 25.00 Ry beta= 0.70 131 Davidson diagonalization with overlap 132 ethr = 2.57E-05, avg # of iterations = 6.0 133 134 total cpu time spent up to now is 0.3 secs 135 136 total energy = -2.23799024 Ry 137 Harris-Foulkes estimate = -2.23798566 Ry 138 estimated scf accuracy < 0.00000622 Ry 139 140 iteration # 4 ecut= 25.00 Ry beta= 0.70 141 Davidson diagonalization with overlap 142 ethr = 3.11E-07, avg # of iterations = 1.0 143 144 total cpu time spent up to now is 0.4 secs 145 146 total energy = -2.23799057 Ry 147 Harris-Foulkes estimate = -2.23799064 Ry 148 estimated scf accuracy < 0.00000020 Ry 149 150 iteration # 5 ecut= 25.00 Ry beta= 0.70 151 Davidson diagonalization with overlap 152 ethr = 1.00E-08, avg # of iterations = 1.0 153 154 total cpu time spent up to now is 0.4 secs 155 156 End of self-consistent calculation 157 158 k = 0.0000 0.0000 0.0000 ( 788 PWs) bands (ev): 159 160 -10.2514 -0.3549 1.6406 4.3651 161 162 highest occupied, lowest unoccupied level (ev): -10.2514 -0.3549 163 164! total energy = -2.23799058 Ry 165 Harris-Foulkes estimate = -2.23799058 Ry 166 estimated scf accuracy < 1.0E-09 Ry 167 168 The total energy is the sum of the following terms: 169 170 one-electron contribution = -2.59641011 Ry 171 hartree contribution = 1.39308060 Ry 172 xc contribution = -1.29955420 Ry 173 ewald contribution = 0.26489313 Ry 174 175 convergence has been achieved in 5 iterations 176 177 Writing output data file pwscf.save/ 178 179 init_run : 0.11s CPU 0.26s WALL ( 1 calls) 180 electrons : 0.04s CPU 0.08s WALL ( 1 calls) 181 182 Called by init_run: 183 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 184 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 185 hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) 186 187 Called by electrons: 188 c_bands : 0.02s CPU 0.04s WALL ( 5 calls) 189 sum_band : 0.01s CPU 0.01s WALL ( 5 calls) 190 v_of_rho : 0.01s CPU 0.02s WALL ( 6 calls) 191 mix_rho : 0.00s CPU 0.01s WALL ( 5 calls) 192 193 Called by c_bands: 194 regterg : 0.02s CPU 0.03s WALL ( 5 calls) 195 196 Called by sum_band: 197 198 Called by *egterg: 199 h_psi : 0.02s CPU 0.03s WALL ( 20 calls) 200 g_psi : 0.00s CPU 0.00s WALL ( 14 calls) 201 rdiaghg : 0.00s CPU 0.00s WALL ( 19 calls) 202 203 Called by h_psi: 204 h_psi:pot : 0.02s CPU 0.03s WALL ( 20 calls) 205 vloc_psi : 0.02s CPU 0.03s WALL ( 20 calls) 206 207 General routines 208 fft : 0.01s CPU 0.02s WALL ( 17 calls) 209 ffts : 0.00s CPU 0.00s WALL ( 5 calls) 210 fftw : 0.01s CPU 0.03s WALL ( 78 calls) 211 212 Parallel routines 213 fft_scatt_xy : 0.00s CPU 0.00s WALL ( 100 calls) 214 fft_scatt_yz : 0.00s CPU 0.04s WALL ( 100 calls) 215 216 PWSCF : 0.16s CPU 0.39s WALL 217 218 219 This run was terminated on: 9:19:55 19Jan2019 220 221=------------------------------------------------------------------------------= 222 JOB DONE. 223=------------------------------------------------------------------------------= 224