Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from spinorbit-3.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 475 223 85 6855 2229 459 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: 4baafe8ec1942611396c7a5466f52249 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 79.90000 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 8 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 45.12 MB Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 14.5 total cpu time spent up to now is 2.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev): 7.2728 7.2728 13.2972 13.2972 13.2972 13.2972 14.2908 14.2908 16.1185 16.1185 16.1185 16.1185 34.8404 34.8404 38.3611 38.3611 k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev): 9.3081 9.3081 13.2365 13.2365 13.4824 13.4824 14.6832 14.6832 15.9663 15.9663 16.5594 16.5594 31.1289 31.1289 35.9733 35.9733 k = 0.5000-0.5000 0.5000 ( 272 PWs) bands (ev): 10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034 17.2990 17.2990 17.9629 17.9629 23.3574 23.3574 33.8780 33.8780 k = 0.0000 0.5000 0.0000 ( 290 PWs) bands (ev): 10.0109 10.0109 12.0836 12.0836 14.0946 14.0946 15.5834 15.5834 15.6557 15.6557 16.9101 16.9101 33.7855 33.7855 35.8288 35.8288 k = 0.7500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2318 11.2318 12.3531 12.3531 13.8685 13.8685 15.4952 15.4952 17.7576 17.7576 20.5934 20.5934 24.9747 24.9747 31.5983 31.5983 k = 0.5000 0.0000 0.5000 ( 283 PWs) bands (ev): 11.6296 11.6296 12.7413 12.7413 13.2274 13.2274 15.0123 15.0123 16.0285 16.0285 19.4786 19.4786 28.3128 28.3128 30.4317 30.4317 k = 0.0000-1.0000 0.0000 ( 286 PWs) bands (ev): 10.4414 10.4414 10.8730 10.8730 17.3736 17.3736 17.6769 17.6769 18.6587 18.6587 19.1028 19.1028 26.2686 26.2686 28.7375 28.7375 k =-0.5000-1.0000 0.0000 ( 280 PWs) bands (ev): 11.8136 11.8136 12.7585 12.7585 13.0246 13.0246 15.7118 15.7118 18.0854 18.0854 24.7132 24.7132 25.1084 25.1084 26.4868 26.4868 the Fermi energy is 17.8368 ev Writing output data file pwscf.save init_run : 0.98s CPU 1.00s WALL ( 1 calls) electrons : 1.14s CPU 1.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.14s CPU 1.15s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls) cegterg : 1.03s CPU 1.04s WALL ( 8 calls) Called by sum_band: Called by *egterg: h_psi : 0.74s CPU 0.74s WALL ( 132 calls) s_psi : 0.02s CPU 0.04s WALL ( 132 calls) g_psi : 0.00s CPU 0.01s WALL ( 116 calls) cdiaghg : 0.10s CPU 0.12s WALL ( 124 calls) Called by h_psi: h_psi:pot : 0.74s CPU 0.74s WALL ( 132 calls) h_psi:calbec : 0.03s CPU 0.04s WALL ( 132 calls) vloc_psi : 0.67s CPU 0.67s WALL ( 132 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 132 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 132 calls) fft : 0.01s CPU 0.01s WALL ( 16 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.60s CPU 0.59s WALL ( 4556 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) PWSCF : 2.42s CPU 2.47s WALL This run was terminated on: 10:15:59 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=