1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:29 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 noncolin-1.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 19 Atomic positions and unit cell read from directory: 20 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ 21 22 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 23 24 G-vector sticks info 25 -------------------- 26 sticks: dense smooth PW G-vecs: dense smooth PW 27 Sum 307 155 55 3367 1205 249 28 29 30 31 bravais-lattice index = 3 32 lattice parameter (alat) = 5.2170 a.u. 33 unit-cell volume = 70.9958 (a.u.)^3 34 number of atoms/cell = 1 35 number of atomic types = 1 36 number of electrons = 8.00 37 number of Kohn-Sham states= 16 38 kinetic-energy cutoff = 25.0000 Ry 39 charge density cutoff = 200.0000 Ry 40 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 41 Noncollinear calculation without spin-orbit 42 43 44 celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 45 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 46 47 crystal axes: (cart. coord. in units of alat) 48 a(1) = ( 0.500000 0.500000 0.500000 ) 49 a(2) = ( -0.500000 0.500000 0.500000 ) 50 a(3) = ( -0.500000 -0.500000 0.500000 ) 51 52 reciprocal axes: (cart. coord. in units 2 pi/alat) 53 b(1) = ( 1.000000 0.000000 1.000000 ) 54 b(2) = ( -1.000000 1.000000 0.000000 ) 55 b(3) = ( 0.000000 -1.000000 1.000000 ) 56 57 58 PseudoPot. # 1 for Fe read from file: 59 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF 60 MD5 check sum: 2e083728ad07023434bc1cc596eb954d 61 Pseudo is Ultrasoft + core correction, Zval = 8.0 62 Generated by new atomic code, or converted to UPF format 63 Using radial grid of 957 points, 6 beta functions with: 64 l(1) = 0 65 l(2) = 0 66 l(3) = 1 67 l(4) = 1 68 l(5) = 2 69 l(6) = 2 70 Q(r) pseudized with 0 coefficients 71 72 73 atomic species valence mass pseudopotential 74 Fe 8.00 55.84700 Fe( 1.00) 75 76 48 Sym. Ops., with inversion, found 77 78 79 80 Cartesian axes 81 82 site n. atom positions (alat units) 83 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 84 85 number of k points= 14 (tetrahedron method) 86 cart. coord. in units 2pi/alat 87 k( 1) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 88 k( 2) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.1111111 89 k( 3) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.1111111 90 k( 4) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0370370 91 k( 5) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.1111111 92 k( 6) = ( -0.1666667 0.6666667 -0.3333333), wk = 0.1111111 93 k( 7) = ( -0.3333333 0.3333333 0.1666667), wk = 0.1111111 94 k( 8) = ( 0.5000000 -0.5000000 0.1666667), wk = 0.0555556 95 k( 9) = ( 0.5000000 -0.6666667 0.3333333), wk = 0.1111111 96 k( 10) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0277778 97 k( 11) = ( 0.0000000 -0.1666667 0.6666667), wk = 0.1111111 98 k( 12) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0370370 99 k( 13) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593 100 k( 14) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0277778 101 102 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) 103 104 Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) 105 106 Estimated max dynamical RAM per process > 13.90 MB 107 Generating pointlists ... 108 new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 109 110 Check: negative/imaginary core charge= -0.000013 0.000000 111 112 The potential is recalculated from file : 113 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat 114 115 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 116 117 Band Structure Calculation 118 Davidson diagonalization with overlap 119 120 ethr = 1.25E-08, avg # of iterations = 15.7 121 122 total cpu time spent up to now is 1.8 secs 123 124 End of band structure calculation 125 126 k = 0.0000 0.0000 0.1667 ( 148 PWs) bands (ev): 127 128 6.0457 6.8219 11.7338 11.7338 11.9057 13.2007 13.6189 14.7118 129 14.7118 14.9315 16.1886 16.7144 37.3534 38.1243 39.2166 39.2166 130 131 k = 0.0000-0.1667 0.3333 ( 154 PWs) bands (ev): 132 133 8.0596 8.9643 11.2683 11.6432 12.8902 13.0762 13.8441 14.1393 134 14.2679 15.8741 16.2341 16.9394 31.2369 32.6216 35.7738 36.5906 135 136 k = 0.0000-0.3333 0.5000 ( 150 PWs) bands (ev): 137 138 9.1488 10.7823 10.9967 12.4584 13.2931 13.5545 14.3812 14.5189 139 15.2101 16.3458 17.5700 17.8981 24.0802 25.9915 33.4202 34.1613 140 141 k =-0.1667 0.1667 0.1667 ( 150 PWs) bands (ev): 142 143 7.1579 7.9665 11.3212 11.3212 12.9407 13.4066 13.4066 14.1787 144 14.1787 16.0339 16.4702 16.4702 34.7073 34.7073 35.8036 35.8036 145 146 k =-0.1667-0.1667 0.5000 ( 151 PWs) bands (ev): 147 148 9.7109 10.8528 11.1835 11.5367 12.9078 13.3065 13.8856 14.1537 149 15.6525 15.9338 17.0689 18.3430 27.9458 28.7616 29.5508 30.1080 150 151 k =-0.1667 0.6667-0.3333 ( 146 PWs) bands (ev): 152 153 9.9371 10.9342 11.3543 12.0842 13.2769 13.4303 13.5784 14.1756 154 16.3458 17.3843 19.2158 21.1692 22.6606 24.6363 27.1612 28.5666 155 156 k =-0.3333 0.3333 0.1667 ( 148 PWs) bands (ev): 157 158 9.2305 10.5624 10.7147 11.4718 13.4050 13.4384 13.6463 13.7267 159 15.0013 16.5155 16.7770 18.0180 27.5107 29.0808 31.9483 33.0642 160 161 k = 0.5000-0.5000 0.1667 ( 156 PWs) bands (ev): 162 163 9.3521 10.4640 11.3980 12.8941 13.1391 13.5283 13.7392 14.7332 164 16.6628 16.8989 17.3446 19.6643 22.4934 24.6105 30.8465 31.9171 165 166 k = 0.5000-0.6667 0.3333 ( 150 PWs) bands (ev): 167 168 10.1172 10.6778 11.3083 12.3541 13.0356 13.4526 13.5852 13.7680 169 16.7322 16.9301 18.7833 21.0985 24.7460 25.9552 26.4675 27.4037 170 171 k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev): 172 173 9.4491 10.5968 11.2674 12.2381 12.2381 13.0672 13.8033 14.9150 174 15.1545 15.1545 16.2430 17.6649 32.4507 32.4507 32.7002 33.8749 175 176 k = 0.0000-0.1667 0.6667 ( 144 PWs) bands (ev): 177 178 9.9232 10.4676 11.9055 12.2093 12.6597 12.8780 14.3590 15.1258 179 15.8127 17.7102 18.1918 20.0794 25.2051 26.8352 29.4434 30.7570 180 181 k =-0.1667 0.8333-0.1667 ( 143 PWs) bands (ev): 182 183 9.9257 9.9257 12.0969 12.0969 12.2839 14.0811 14.0812 15.1109 184 17.3070 17.3070 22.9816 22.9816 24.5480 24.5480 24.6954 26.1135 185 186 k = 0.5000-0.5000 0.5000 ( 152 PWs) bands (ev): 187 188 10.7357 10.7357 10.7357 13.0633 13.0633 13.0633 13.7713 13.7714 189 16.9400 16.9400 23.5806 23.5806 23.5806 25.3545 25.3545 25.3545 190 191 k = 0.0000 0.0000 0.8333 ( 144 PWs) bands (ev): 192 193 9.4277 9.4287 11.5483 11.6342 13.9816 13.9816 14.2879 17.1870 194 17.1870 17.6398 21.8296 23.1234 25.9461 25.9461 27.0511 27.0511 195 196 the Fermi energy is 14.8214 ev 197 198 Writing output data file pwscf.save 199 200 init_run : 0.45s CPU 0.45s WALL ( 1 calls) 201 electrons : 1.20s CPU 1.22s WALL ( 1 calls) 202 203 Called by init_run: 204 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 205 potinit : 0.01s CPU 0.02s WALL ( 1 calls) 206 207 Called by electrons: 208 c_bands : 1.18s CPU 1.19s WALL ( 1 calls) 209 v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) 210 newd : 0.02s CPU 0.02s WALL ( 1 calls) 211 212 Called by c_bands: 213 init_us_2 : 0.00s CPU 0.00s WALL ( 14 calls) 214 cegterg : 1.10s CPU 1.12s WALL ( 15 calls) 215 216 Called by sum_band: 217 218 Called by *egterg: 219 h_psi : 0.53s CPU 0.56s WALL ( 249 calls) 220 s_psi : 0.05s CPU 0.03s WALL ( 249 calls) 221 g_psi : 0.01s CPU 0.01s WALL ( 220 calls) 222 cdiaghg : 0.31s CPU 0.29s WALL ( 234 calls) 223 224 Called by h_psi: 225 h_psi:pot : 0.53s CPU 0.56s WALL ( 249 calls) 226 h_psi:calbec : 0.03s CPU 0.03s WALL ( 249 calls) 227 vloc_psi : 0.46s CPU 0.50s WALL ( 249 calls) 228 add_vuspsi : 0.04s CPU 0.03s WALL ( 249 calls) 229 230 General routines 231 calbec : 0.03s CPU 0.03s WALL ( 249 calls) 232 fft : 0.00s CPU 0.01s WALL ( 19 calls) 233 ffts : 0.00s CPU 0.00s WALL ( 4 calls) 234 fftw : 0.35s CPU 0.37s WALL ( 9904 calls) 235 interpolate : 0.00s CPU 0.00s WALL ( 4 calls) 236 davcio : 0.00s CPU 0.00s WALL ( 28 calls) 237 238 239 PWSCF : 1.92s CPU 1.96s WALL 240 241 242 This run was terminated on: 10:11:31 12Jul2017 243 244=------------------------------------------------------------------------------= 245 JOB DONE. 246=------------------------------------------------------------------------------= 247