Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:56:13 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 multi-threaded version, running on 4 processor cores Reading input from spinorbit.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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 475 223 85 6855 2229 531 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= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing 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/fs395/scratch/QE/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= 10 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), 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 > 15.83MB Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99989, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 11.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 1.8 total cpu time spent up to now is 2.1 secs total energy = -69.48938193 Ry Harris-Foulkes estimate = -69.49382717 Ry estimated scf accuracy < 0.00670259 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2.6 secs total energy = -69.49113570 Ry Harris-Foulkes estimate = -69.49216790 Ry estimated scf accuracy < 0.00173999 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.9 total cpu time spent up to now is 3.0 secs total energy = -69.49152613 Ry Harris-Foulkes estimate = -69.49152600 Ry estimated scf accuracy < 0.00002105 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.9 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev): 7.8772 7.8772 13.2296 13.2296 13.4269 13.4269 14.4379 14.4379 15.9230 15.9230 16.1367 16.1367 35.3888 35.3888 36.0586 36.0586 39.4166 39.4168 k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev): 10.2486 10.2486 12.9957 12.9957 13.5536 13.5536 14.7284 14.7284 15.8290 15.8290 17.6684 17.6684 29.6955 29.6955 34.5992 34.5992 37.2963 37.2964 k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev): 10.6355 10.6355 13.0663 13.0663 14.2342 14.2342 15.0194 15.0194 17.6458 17.6458 19.5050 19.5050 23.6877 23.6877 34.1690 34.1691 35.7959 35.7959 k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev): 9.3017 9.3017 12.6963 12.6963 13.7331 13.7331 14.9248 14.9248 15.6321 15.6321 16.6866 16.6866 33.0451 33.0451 36.5818 36.5819 37.3442 37.3443 k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev): 10.8909 10.8909 11.8402 11.8402 14.0060 14.0060 15.7865 15.7865 17.0483 17.0483 17.7788 17.7788 29.8173 29.8173 33.2624 33.2625 34.5896 34.5896 k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev): 11.6208 11.6208 12.1717 12.1717 13.7383 13.7383 15.9949 15.9949 17.6847 17.6847 22.8389 22.8389 24.6337 24.6337 28.6993 28.6993 31.3281 31.3281 k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev): 11.4019 11.4019 12.7869 12.7869 13.1478 13.1478 15.2403 15.2403 16.8802 16.8802 19.5406 19.5406 26.7748 26.7748 31.9767 31.9767 34.7573 34.7573 k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev): 10.7846 10.7846 11.2352 11.2352 15.8008 15.8008 16.9114 16.9114 17.9874 17.9874 20.3559 20.3559 26.3675 26.3675 29.2337 29.2337 31.0473 31.0473 k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev): 10.1225 10.1225 13.2701 13.2701 14.3343 14.3343 14.8705 14.8705 16.9003 16.9003 17.4680 17.4680 26.2485 26.2485 34.5189 34.5189 38.0606 38.0607 k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev): 11.5841 11.5841 12.6793 12.6793 13.7605 13.7605 15.1969 15.1969 17.0723 17.0723 21.4666 21.4666 24.6729 24.6729 29.9118 29.9118 35.7352 35.7354 the Fermi energy is 17.6826 ev ! total energy = -69.49152948 Ry Harris-Foulkes estimate = -69.49152949 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = 17.06723634 Ry hartree contribution = 3.77048098 Ry xc contribution = -28.53653129 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00212152 Ry convergence has been achieved in 4 iterations Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -23.43 -0.00015930 -0.00000000 0.00000000 -23.43 -0.00 0.00 -0.00000000 -0.00015930 0.00000000 -0.00 -23.43 0.00 0.00000000 -0.00000000 -0.00015930 0.00 -0.00 -23.43 Writing output data file pwscf.save init_run : 1.11s CPU 0.92s WALL ( 1 calls) electrons : 4.51s CPU 2.48s WALL ( 1 calls) stress : 0.88s CPU 0.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.12s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.92s CPU 1.71s WALL ( 5 calls) sum_band : 1.97s CPU 0.55s WALL ( 5 calls) v_of_rho : 0.03s CPU 0.01s WALL ( 5 calls) newd : 0.71s CPU 0.23s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.02s WALL ( 120 calls) cegterg : 1.70s CPU 1.65s WALL ( 50 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.04s WALL ( 50 calls) addusdens : 0.67s CPU 0.21s WALL ( 5 calls) Called by *egterg: h_psi : 1.32s CPU 1.27s WALL ( 195 calls) s_psi : 0.07s CPU 0.07s WALL ( 195 calls) g_psi : 0.01s CPU 0.01s WALL ( 135 calls) cdiaghg : 0.13s CPU 0.13s WALL ( 175 calls) Called by h_psi: h_psi:pot : 1.32s CPU 1.26s WALL ( 195 calls) h_psi:calbec : 0.06s CPU 0.06s WALL ( 195 calls) vloc_psi : 1.18s CPU 1.13s WALL ( 195 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 195 calls) General routines calbec : 0.17s CPU 0.09s WALL ( 255 calls) fft : 0.10s CPU 0.05s WALL ( 121 calls) ffts : 0.01s CPU 0.01s WALL ( 40 calls) fftw : 1.76s CPU 1.15s WALL ( 11744 calls) interpolate : 0.04s CPU 0.02s WALL ( 40 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) PWSCF : 6.61s CPU 3.81s WALL This run was terminated on: 23:56:17 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=