1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:57 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 spinorbit-3.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 23 G-vector sticks info 24 -------------------- 25 sticks: dense smooth PW G-vecs: dense smooth PW 26 Sum 475 223 85 6855 2229 459 27 28 29 30 bravais-lattice index = 2 31 lattice parameter (alat) = 7.4200 a.u. 32 unit-cell volume = 102.1296 (a.u.)^3 33 number of atoms/cell = 1 34 number of atomic types = 1 35 number of electrons = 10.00 36 number of Kohn-Sham states= 16 37 kinetic-energy cutoff = 30.0000 Ry 38 charge density cutoff = 250.0000 Ry 39 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 40 Non magnetic calculation with spin-orbit 41 42 43 celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 44 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 45 46 crystal axes: (cart. coord. in units of alat) 47 a(1) = ( -0.500000 0.000000 0.500000 ) 48 a(2) = ( 0.000000 0.500000 0.500000 ) 49 a(3) = ( -0.500000 0.500000 0.000000 ) 50 51 reciprocal axes: (cart. coord. in units 2 pi/alat) 52 b(1) = ( -1.000000 -1.000000 1.000000 ) 53 b(2) = ( 1.000000 1.000000 1.000000 ) 54 b(3) = ( -1.000000 1.000000 -1.000000 ) 55 56 57 PseudoPot. # 1 for Pt read from file: 58 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF 59 MD5 check sum: 4baafe8ec1942611396c7a5466f52249 60 Pseudo is Ultrasoft + core correction, Zval = 10.0 61 Generated by new atomic code, or converted to UPF format 62 Using radial grid of 1277 points, 6 beta functions with: 63 l(1) = 2 64 l(2) = 2 65 l(3) = 2 66 l(4) = 2 67 l(5) = 1 68 l(6) = 1 69 Q(r) pseudized with 0 coefficients 70 71 72 atomic species valence mass pseudopotential 73 Pt 10.00 79.90000 Pt( 1.00) 74 75 48 Sym. Ops., with inversion, found 76 77 78 79 Cartesian axes 80 81 site n. atom positions (alat units) 82 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 83 84 number of k points= 8 Methfessel-Paxton smearing, width (Ry)= 0.0200 85 cart. coord. in units 2pi/alat 86 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 87 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 88 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000 89 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500 90 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000 91 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000 92 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750 93 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500 94 95 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) 96 97 Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) 98 99 Estimated max dynamical RAM per process > 45.12 MB 100 101 Check: negative/imaginary core charge= -0.000004 0.000000 102 103 The potential is recalculated from file : 104 /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat 105 106 Starting wfc are 12 randomized atomic wfcs + 4 random wfc 107 108 Band Structure Calculation 109 Davidson diagonalization with overlap 110 111 ethr = 1.00E-08, avg # of iterations = 14.5 112 113 total cpu time spent up to now is 2.4 secs 114 115 End of band structure calculation 116 117 k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev): 118 119 7.2728 7.2728 13.2972 13.2972 13.2972 13.2972 14.2908 14.2908 120 16.1185 16.1185 16.1185 16.1185 34.8404 34.8404 38.3611 38.3611 121 122 k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev): 123 124 9.3081 9.3081 13.2365 13.2365 13.4824 13.4824 14.6832 14.6832 125 15.9663 15.9663 16.5594 16.5594 31.1289 31.1289 35.9733 35.9733 126 127 k = 0.5000-0.5000 0.5000 ( 272 PWs) bands (ev): 128 129 10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034 130 17.2990 17.2990 17.9629 17.9629 23.3574 23.3574 33.8780 33.8780 131 132 k = 0.0000 0.5000 0.0000 ( 290 PWs) bands (ev): 133 134 10.0109 10.0109 12.0836 12.0836 14.0946 14.0946 15.5834 15.5834 135 15.6557 15.6557 16.9101 16.9101 33.7855 33.7855 35.8288 35.8288 136 137 k = 0.7500-0.2500 0.7500 ( 283 PWs) bands (ev): 138 139 11.2318 11.2318 12.3531 12.3531 13.8685 13.8685 15.4952 15.4952 140 17.7576 17.7576 20.5934 20.5934 24.9747 24.9747 31.5983 31.5983 141 142 k = 0.5000 0.0000 0.5000 ( 283 PWs) bands (ev): 143 144 11.6296 11.6296 12.7413 12.7413 13.2274 13.2274 15.0123 15.0123 145 16.0285 16.0285 19.4786 19.4786 28.3128 28.3128 30.4317 30.4317 146 147 k = 0.0000-1.0000 0.0000 ( 286 PWs) bands (ev): 148 149 10.4414 10.4414 10.8730 10.8730 17.3736 17.3736 17.6769 17.6769 150 18.6587 18.6587 19.1028 19.1028 26.2686 26.2686 28.7375 28.7375 151 152 k =-0.5000-1.0000 0.0000 ( 280 PWs) bands (ev): 153 154 11.8136 11.8136 12.7585 12.7585 13.0246 13.0246 15.7118 15.7118 155 18.0854 18.0854 24.7132 24.7132 25.1084 25.1084 26.4868 26.4868 156 157 the Fermi energy is 17.8368 ev 158 159 Writing output data file pwscf.save 160 161 init_run : 0.98s CPU 1.00s WALL ( 1 calls) 162 electrons : 1.14s CPU 1.15s WALL ( 1 calls) 163 164 Called by init_run: 165 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 166 potinit : 0.01s CPU 0.01s WALL ( 1 calls) 167 168 Called by electrons: 169 c_bands : 1.14s CPU 1.15s WALL ( 1 calls) 170 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 171 newd : 0.04s CPU 0.06s WALL ( 1 calls) 172 173 Called by c_bands: 174 init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls) 175 cegterg : 1.03s CPU 1.04s WALL ( 8 calls) 176 177 Called by sum_band: 178 179 Called by *egterg: 180 h_psi : 0.74s CPU 0.74s WALL ( 132 calls) 181 s_psi : 0.02s CPU 0.04s WALL ( 132 calls) 182 g_psi : 0.00s CPU 0.01s WALL ( 116 calls) 183 cdiaghg : 0.10s CPU 0.12s WALL ( 124 calls) 184 185 Called by h_psi: 186 h_psi:pot : 0.74s CPU 0.74s WALL ( 132 calls) 187 h_psi:calbec : 0.03s CPU 0.04s WALL ( 132 calls) 188 vloc_psi : 0.67s CPU 0.67s WALL ( 132 calls) 189 add_vuspsi : 0.04s CPU 0.04s WALL ( 132 calls) 190 191 General routines 192 calbec : 0.03s CPU 0.04s WALL ( 132 calls) 193 fft : 0.01s CPU 0.01s WALL ( 16 calls) 194 ffts : 0.00s CPU 0.00s WALL ( 4 calls) 195 fftw : 0.60s CPU 0.59s WALL ( 4556 calls) 196 interpolate : 0.00s CPU 0.00s WALL ( 4 calls) 197 davcio : 0.00s CPU 0.00s WALL ( 16 calls) 198 199 200 PWSCF : 2.42s CPU 2.47s WALL 201 202 203 This run was terminated on: 10:15:59 12Jul2017 204 205=------------------------------------------------------------------------------= 206 JOB DONE. 207=------------------------------------------------------------------------------= 208