1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:51 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-ibrav1.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 197 197 47 4218 4218 524 34 Max 200 200 50 4224 4224 530 35 Sum 793 793 193 16879 16879 2103 36 37 38 39 bravais-lattice index = 1 40 lattice parameter (alat) = 10.0000 a.u. 41 unit-cell volume = 1000.0000 (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)= 0.000000 celldm(3)= 0.000000 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) = ( 1.000000 0.000000 0.000000 ) 58 a(2) = ( 0.000000 1.000000 0.000000 ) 59 a(3) = ( 0.000000 0.000000 1.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( 1.000000 0.000000 0.000000 ) 63 b(2) = ( 0.000000 1.000000 0.000000 ) 64 b(3) = ( 0.000000 0.000000 1.000000 ) 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 16 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: 8440 G-vectors FFT dimensions: ( 32, 32, 32) 92 93 Estimated max dynamical RAM per process > 1.59 MB 94 95 Estimated total dynamical RAM > 6.36 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): 2.882E-04 0.000E+00 102 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs 103 104 total cpu time spent up to now is 0.2 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 = 8.0 111 112 negative rho (up, down): 6.202E-05 0.000E+00 113 114 total cpu time spent up to now is 0.2 secs 115 116 total energy = -2.22256658 Ry 117 Harris-Foulkes estimate = -2.29107090 Ry 118 estimated scf accuracy < 0.13036835 Ry 119 120 iteration # 2 ecut= 25.00 Ry beta= 0.70 121 Davidson diagonalization with overlap 122 ethr = 6.52E-03, avg # of iterations = 1.0 123 124 negative rho (up, down): 5.777E-07 0.000E+00 125 126 total cpu time spent up to now is 0.2 secs 127 128 total energy = -2.23412598 Ry 129 Harris-Foulkes estimate = -2.23442350 Ry 130 estimated scf accuracy < 0.00066988 Ry 131 132 iteration # 3 ecut= 25.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 3.35E-05, avg # of iterations = 5.0 135 136 total cpu time spent up to now is 0.3 secs 137 138 total energy = -2.23423675 Ry 139 Harris-Foulkes estimate = -2.23423372 Ry 140 estimated scf accuracy < 0.00000639 Ry 141 142 iteration # 4 ecut= 25.00 Ry beta= 0.70 143 Davidson diagonalization with overlap 144 ethr = 3.20E-07, avg # of iterations = 1.0 145 146 total cpu time spent up to now is 0.3 secs 147 148 total energy = -2.23423698 Ry 149 Harris-Foulkes estimate = -2.23423713 Ry 150 estimated scf accuracy < 0.00000028 Ry 151 152 iteration # 5 ecut= 25.00 Ry beta= 0.70 153 Davidson diagonalization with overlap 154 ethr = 1.38E-08, avg # of iterations = 1.0 155 156 total cpu time spent up to now is 0.3 secs 157 158 End of self-consistent calculation 159 160 k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): 161 162 -10.2492 -0.3723 1.9025 3.0995 163 164 highest occupied, lowest unoccupied level (ev): -10.2492 -0.3723 165 166! total energy = -2.23423701 Ry 167 Harris-Foulkes estimate = -2.23423701 Ry 168 estimated scf accuracy < 1.4E-10 Ry 169 170 The total energy is the sum of the following terms: 171 172 one-electron contribution = -2.82391752 Ry 173 hartree contribution = 1.51133552 Ry 174 xc contribution = -1.30619152 Ry 175 ewald contribution = 0.38453652 Ry 176 177 convergence has been achieved in 5 iterations 178 179 Writing output data file pwscf.save/ 180 181 init_run : 0.09s CPU 0.18s WALL ( 1 calls) 182 electrons : 0.04s CPU 0.08s WALL ( 1 calls) 183 184 Called by init_run: 185 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 186 potinit : 0.00s CPU 0.01s WALL ( 1 calls) 187 hinit0 : 0.00s CPU 0.00s WALL ( 1 calls) 188 189 Called by electrons: 190 c_bands : 0.02s CPU 0.03s WALL ( 5 calls) 191 sum_band : 0.00s CPU 0.01s WALL ( 5 calls) 192 v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) 193 mix_rho : 0.00s CPU 0.01s WALL ( 5 calls) 194 195 Called by c_bands: 196 regterg : 0.02s CPU 0.03s WALL ( 5 calls) 197 198 Called by sum_band: 199 200 Called by *egterg: 201 h_psi : 0.02s CPU 0.03s WALL ( 22 calls) 202 g_psi : 0.00s CPU 0.00s WALL ( 16 calls) 203 rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls) 204 205 Called by h_psi: 206 h_psi:pot : 0.02s CPU 0.03s WALL ( 22 calls) 207 vloc_psi : 0.02s CPU 0.02s WALL ( 22 calls) 208 209 General routines 210 fft : 0.01s CPU 0.01s WALL ( 17 calls) 211 ffts : 0.00s CPU 0.00s WALL ( 5 calls) 212 fftw : 0.02s CPU 0.03s WALL ( 82 calls) 213 214 Parallel routines 215 fft_scatt_xy : 0.00s CPU 0.00s WALL ( 104 calls) 216 fft_scatt_yz : 0.00s CPU 0.03s WALL ( 104 calls) 217 218 PWSCF : 0.14s CPU 0.32s WALL 219 220 221 This run was terminated on: 9:19:51 19Jan2019 222 223=------------------------------------------------------------------------------= 224 JOB DONE. 225=------------------------------------------------------------------------------= 226