1 2 Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:34 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-ibrav-12.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 295 295 72 12590 12590 1564 34 Max 298 298 74 12602 12602 1575 35 Sum 1185 1185 293 50377 50377 6275 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)= 0.000000 celldm(5)= 0.100000 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 1.500000 0.000000 ) 59 a(3) = ( 0.200000 0.000000 1.989975 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( 1.000000 0.000000 -0.100504 ) 63 b(2) = ( 0.000000 0.666667 0.000000 ) 64 b(3) = ( 0.000000 0.000000 0.502519 ) 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: 25189 G-vectors FFT dimensions: ( 32, 48, 64) 92 93 Estimated max dynamical RAM per process > 4.74 MB 94 95 Estimated total dynamical RAM > 18.98 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): 4.315E-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 = 8.0 111 112 negative rho (up, down): 1.261E-03 0.000E+00 113 114 total cpu time spent up to now is 0.4 secs 115 116 total energy = -2.22050188 Ry 117 Harris-Foulkes estimate = -2.29017680 Ry 118 estimated scf accuracy < 0.13229051 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): 2.382E-04 0.000E+00 125 126 total cpu time spent up to now is 0.4 secs 127 128 total energy = -2.23168353 Ry 129 Harris-Foulkes estimate = -2.23207976 Ry 130 estimated scf accuracy < 0.00087804 Ry 131 132 iteration # 3 ecut= 25.00 Ry beta= 0.70 133 Davidson diagonalization with overlap 134 ethr = 4.39E-05, avg # of iterations = 8.0 135 136 negative rho (up, down): 2.130E-05 0.000E+00 137 138 total cpu time spent up to now is 0.5 secs 139 140 total energy = -2.23186289 Ry 141 Harris-Foulkes estimate = -2.23186042 Ry 142 estimated scf accuracy < 0.00000907 Ry 143 144 iteration # 4 ecut= 25.00 Ry beta= 0.70 145 Davidson diagonalization with overlap 146 ethr = 4.54E-07, avg # of iterations = 17.0 147 148 total cpu time spent up to now is 0.6 secs 149 150 total energy = -2.23186355 Ry 151 Harris-Foulkes estimate = -2.23186350 Ry 152 estimated scf accuracy < 0.00000032 Ry 153 154 iteration # 5 ecut= 25.00 Ry beta= 0.70 155 Davidson diagonalization with overlap 156 ethr = 1.59E-08, avg # of iterations = 1.0 157 158 total cpu time spent up to now is 0.6 secs 159 160 End of self-consistent calculation 161 162 k = 0.0000 0.0000 0.0000 ( 3138 PWs) bands (ev): 163 164 -10.3164 -0.2262 0.2555 1.2023 165 166 highest occupied, lowest unoccupied level (ev): -10.3164 -0.2262 167 168! total energy = -2.23186357 Ry 169 Harris-Foulkes estimate = -2.23186357 Ry 170 estimated scf accuracy < 4.7E-09 Ry 171 172 The total energy is the sum of the following terms: 173 174 one-electron contribution = -3.69156936 Ry 175 hartree contribution = 1.94398448 Ry 176 xc contribution = -1.31186522 Ry 177 ewald contribution = 0.82758653 Ry 178 179 convergence has been achieved in 5 iterations 180 181 Writing output data file pwscf.save/ 182 183 init_run : 0.13s CPU 0.29s WALL ( 1 calls) 184 electrons : 0.15s CPU 0.33s WALL ( 1 calls) 185 186 Called by init_run: 187 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 188 potinit : 0.02s CPU 0.03s WALL ( 1 calls) 189 hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) 190 191 Called by electrons: 192 c_bands : 0.09s CPU 0.17s WALL ( 5 calls) 193 sum_band : 0.02s CPU 0.04s WALL ( 5 calls) 194 v_of_rho : 0.02s CPU 0.05s WALL ( 6 calls) 195 mix_rho : 0.02s CPU 0.05s WALL ( 5 calls) 196 197 Called by c_bands: 198 regterg : 0.08s CPU 0.17s WALL ( 5 calls) 199 200 Called by sum_band: 201 202 Called by *egterg: 203 h_psi : 0.07s CPU 0.14s WALL ( 41 calls) 204 g_psi : 0.00s CPU 0.00s WALL ( 35 calls) 205 rdiaghg : 0.01s CPU 0.01s WALL ( 40 calls) 206 207 Called by h_psi: 208 h_psi:pot : 0.06s CPU 0.13s WALL ( 41 calls) 209 vloc_psi : 0.06s CPU 0.13s WALL ( 41 calls) 210 211 General routines 212 fft : 0.01s CPU 0.05s WALL ( 17 calls) 213 ffts : 0.00s CPU 0.01s WALL ( 5 calls) 214 fftw : 0.04s CPU 0.13s WALL ( 128 calls) 215 216 Parallel routines 217 fft_scatt_xy : 0.02s CPU 0.01s WALL ( 150 calls) 218 fft_scatt_yz : 0.02s CPU 0.15s WALL ( 150 calls) 219 220 PWSCF : 0.29s CPU 0.66s WALL 221 222 223 This run was terminated on: 9:19:34 19Jan2019 224 225=------------------------------------------------------------------------------= 226 JOB DONE. 227=------------------------------------------------------------------------------= 228