1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:44 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 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Serial version 12 Reading input from cluster1.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized 19 20 gamma-point specific algorithms are used 21 Message from routine setup: 22 the system is metallic, specify occupations 23 24 G-vector sticks info 25 -------------------- 26 sticks: dense smooth PW G-vecs: dense smooth PW 27 Sum 1369 1369 349 38401 38401 4801 28 29 30 31 bravais-lattice index = 1 32 lattice parameter (alat) = 12.0000 a.u. 33 unit-cell volume = 1728.0000 (a.u.)^3 34 number of atoms/cell = 1 35 number of atomic types = 1 36 number of electrons = 5.00 (up: 4.00, down: 1.00) 37 number of Kohn-Sham states= 4 38 kinetic-energy cutoff = 30.0000 Ry 39 charge density cutoff = 120.0000 Ry 40 convergence threshold = 1.0E-07 41 mixing beta = 0.7000 42 number of iterations used = 8 plain mixing 43 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) 44 Assuming isolated system, Martyna-Tuckerman method 45 46 47 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 48 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 49 50 crystal axes: (cart. coord. in units of alat) 51 a(1) = ( 1.000000 0.000000 0.000000 ) 52 a(2) = ( 0.000000 1.000000 0.000000 ) 53 a(3) = ( 0.000000 0.000000 1.000000 ) 54 55 reciprocal axes: (cart. coord. in units 2 pi/alat) 56 b(1) = ( 1.000000 0.000000 0.000000 ) 57 b(2) = ( 0.000000 1.000000 0.000000 ) 58 b(3) = ( 0.000000 0.000000 1.000000 ) 59 60 61 PseudoPot. # 1 for N read from file: 62 /home/giannozz/trunk/espresso/test-suite/..//pseudo/N.pbe-kjpaw.UPF 63 MD5 check sum: 784def1e20c8513c628b118ec611e520 64 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 65 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) 66 Shape of augmentation charge: BESSEL 67 Using radial grid of 1085 points, 4 beta functions with: 68 l(1) = 0 69 l(2) = 0 70 l(3) = 1 71 l(4) = 1 72 Q(r) pseudized with 0 coefficients 73 74 75 atomic species valence mass pseudopotential 76 N 5.00 1.00000 N( 1.00) 77 78 Starting magnetic structure 79 atomic species magnetization 80 N 0.000 81 82 48 Sym. Ops., with inversion, found 83 84 85 86 Cartesian axes 87 88 site n. atom positions (alat units) 89 1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 90 91 number of k points= 1 92 cart. coord. in units 2pi/alat 93 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 94 95 Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) 96 97 Estimated max dynamical RAM per process > 37.97 MB 98 Generating pointlists ... 99 new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 100 101 Check: negative/imaginary core charge= -0.000005 0.000000 102 103 Initial potential from superposition of free atoms 104 105 starting charge 4.99999, renormalised to 5.00000 106 107 negative rho (up, down): 1.257E-06 1.257E-06 108 Starting wfc are 4 randomized atomic wfcs 109 110 total cpu time spent up to now is 1.2 secs 111 112 per-process dynamical memory: 23.1 Mb 113 114 Self-consistent Calculation 115 116 iteration # 1 ecut= 30.00 Ry beta= 0.70 117 Davidson diagonalization with overlap 118 ethr = 1.00E-02, avg # of iterations = 1.0 119 120 negative rho (up, down): 8.628E-05 1.570E-04 121 122 total cpu time spent up to now is 1.7 secs 123 124 total energy = -27.79826294 Ry 125 Harris-Foulkes estimate = -27.59610151 Ry 126 estimated scf accuracy < 0.11022622 Ry 127 128 total magnetization = 3.00 Bohr mag/cell 129 absolute magnetization = 3.00 Bohr mag/cell 130 131 iteration # 2 ecut= 30.00 Ry beta= 0.70 132 Davidson diagonalization with overlap 133 ethr = 2.20E-03, avg # of iterations = 1.0 134 135 negative rho (up, down): 1.908E-04 6.539E-04 136 137 total cpu time spent up to now is 2.2 secs 138 139 total energy = -27.82540527 Ry 140 Harris-Foulkes estimate = -27.80251111 Ry 141 estimated scf accuracy < 0.01514252 Ry 142 143 total magnetization = 3.00 Bohr mag/cell 144 absolute magnetization = 3.00 Bohr mag/cell 145 146 iteration # 3 ecut= 30.00 Ry beta= 0.70 147 Davidson diagonalization with overlap 148 ethr = 3.03E-04, avg # of iterations = 1.5 149 150 negative rho (up, down): 1.950E-04 5.786E-04 151 152 total cpu time spent up to now is 2.8 secs 153 154 total energy = -27.82652881 Ry 155 Harris-Foulkes estimate = -27.82664213 Ry 156 estimated scf accuracy < 0.00021175 Ry 157 158 total magnetization = 3.00 Bohr mag/cell 159 absolute magnetization = 3.00 Bohr mag/cell 160 161 iteration # 4 ecut= 30.00 Ry beta= 0.70 162 Davidson diagonalization with overlap 163 ethr = 4.23E-06, avg # of iterations = 2.0 164 165 negative rho (up, down): 2.460E-04 5.191E-04 166 167 total cpu time spent up to now is 3.4 secs 168 169 total energy = -27.82664178 Ry 170 Harris-Foulkes estimate = -27.82664226 Ry 171 estimated scf accuracy < 0.00002012 Ry 172 173 total magnetization = 3.00 Bohr mag/cell 174 absolute magnetization = 3.00 Bohr mag/cell 175 176 iteration # 5 ecut= 30.00 Ry beta= 0.70 177 Davidson diagonalization with overlap 178 ethr = 4.02E-07, avg # of iterations = 2.0 179 180 negative rho (up, down): 2.432E-04 5.201E-04 181 182 total cpu time spent up to now is 3.9 secs 183 184 total energy = -27.82664720 Ry 185 Harris-Foulkes estimate = -27.82664887 Ry 186 estimated scf accuracy < 0.00000447 Ry 187 188 total magnetization = 3.00 Bohr mag/cell 189 absolute magnetization = 3.00 Bohr mag/cell 190 191 iteration # 6 ecut= 30.00 Ry beta= 0.70 192 Davidson diagonalization with overlap 193 ethr = 8.94E-08, avg # of iterations = 2.0 194 195 negative rho (up, down): 2.415E-04 5.204E-04 196 197 Magnetic moment per site: 198 atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000 199 200 total cpu time spent up to now is 4.5 secs 201 202 End of self-consistent calculation 203 204 ------ SPIN UP ------------ 205 206 207 k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): 208 209 -19.8778 -8.2465 -8.2465 -8.2465 210 211 ------ SPIN DOWN ---------- 212 213 214 k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): 215 216 -15.2898 -4.0720 -4.0719 -4.0719 217 218 highest occupied, lowest unoccupied level (ev): -8.2465 -4.0720 219 220! total energy = -27.82664780 Ry 221 Harris-Foulkes estimate = -27.82664780 Ry 222 estimated scf accuracy < 0.00000004 Ry 223 224 total all-electron energy = -109.125449 Ry 225 226 The total energy is the sum of the following terms: 227 228 one-electron contribution = -30.96980409 Ry 229 hartree contribution = 16.58305763 Ry 230 xc contribution = -5.12492948 Ry 231 ewald contribution = -0.00000003 Ry 232 one-center paw contrib. = -8.31497183 Ry 233 234 total magnetization = 3.00 Bohr mag/cell 235 absolute magnetization = 3.00 Bohr mag/cell 236 237 convergence has been achieved in 6 iterations 238 239 Writing output data file pwscf.save 240 241 init_run : 0.94s CPU 0.95s WALL ( 1 calls) 242 electrons : 3.29s CPU 3.31s WALL ( 1 calls) 243 244 Called by init_run: 245 wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) 246 potinit : 0.43s CPU 0.43s WALL ( 1 calls) 247 248 Called by electrons: 249 c_bands : 0.26s CPU 0.26s WALL ( 6 calls) 250 sum_band : 0.29s CPU 0.29s WALL ( 6 calls) 251 v_of_rho : 1.50s CPU 1.51s WALL ( 7 calls) 252 newd : 0.14s CPU 0.15s WALL ( 7 calls) 253 PAW_pot : 1.44s CPU 1.44s WALL ( 7 calls) 254 mix_rho : 0.06s CPU 0.06s WALL ( 6 calls) 255 256 Called by c_bands: 257 init_us_2 : 0.01s CPU 0.02s WALL ( 26 calls) 258 regterg : 0.25s CPU 0.25s WALL ( 12 calls) 259 260 Called by sum_band: 261 sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls) 262 addusdens : 0.17s CPU 0.16s WALL ( 6 calls) 263 264 Called by *egterg: 265 h_psi : 0.22s CPU 0.24s WALL ( 33 calls) 266 s_psi : 0.00s CPU 0.00s WALL ( 33 calls) 267 g_psi : 0.01s CPU 0.00s WALL ( 19 calls) 268 rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) 269 270 Called by h_psi: 271 h_psi:pot : 0.22s CPU 0.24s WALL ( 33 calls) 272 h_psi:calbec : 0.00s CPU 0.01s WALL ( 33 calls) 273 vloc_psi : 0.21s CPU 0.23s WALL ( 33 calls) 274 add_vuspsi : 0.01s CPU 0.00s WALL ( 33 calls) 275 276 General routines 277 calbec : 0.00s CPU 0.01s WALL ( 45 calls) 278 fft : 0.45s CPU 0.48s WALL ( 172 calls) 279 fftw : 0.23s CPU 0.24s WALL ( 154 calls) 280 281 282 PWSCF : 4.52s CPU 4.55s WALL 283 284 285 This run was terminated on: 10: 3:49 12Jul2017 286 287=------------------------------------------------------------------------------= 288 JOB DONE. 289=------------------------------------------------------------------------------= 290