Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:46 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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... bravais-lattice index = 2 lattice parameter (a_0) = 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 (1100) EXX-fraction = 0.00 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 a_0) 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/a_0) 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 Pt.rel-pz-n-rrkjus.UPF MD5 check sum: 26dfa1c987a527799c7ced0acc33d704 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) Cartesian axes site n. atom positions (a_0 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/a_0 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 G cutoff = 348.6487 ( 6855 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 2229 G-vectors) smooth grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 586, 18) NL pseudopotentials 0.12 Mb ( 293, 26) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 586, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) 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 18 atomic wfcs total cpu time spent up to now is 1.36 secs per-process dynamical memory: 14.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 2.2 total cpu time spent up to now is 2.29 secs total energy = -69.48938333 Ry Harris-Foulkes estimate = -69.49382576 Ry estimated scf accuracy < 0.00669665 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 2.76 secs total energy = -69.49113618 Ry Harris-Foulkes estimate = -69.49216661 Ry estimated scf accuracy < 0.00173656 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 3.20 secs total energy = -69.49152610 Ry Harris-Foulkes estimate = -69.49152597 Ry estimated scf accuracy < 0.00002117 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 2.1 total cpu time spent up to now is 3.63 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 13.4268 13.4268 14.4379 14.4379 15.9230 15.9230 16.1367 16.1367 35.3888 35.3888 36.0586 36.0586 39.4166 39.4166 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 37.2964 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 34.1691 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 14.9247 14.9247 15.6321 15.6321 16.6866 16.6866 33.0451 33.0451 36.5818 36.5818 37.3442 37.3442 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 33.2625 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 17.4679 17.4679 26.2485 26.2485 34.5189 34.5189 38.0606 38.0606 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 35.7355 35.7355 the Fermi energy is 17.6826 ev ! total energy = -69.49152948 Ry Harris-Foulkes estimate = -69.49152950 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = 17.06723909 Ry hartree contribution = 3.77047695 Ry xc contribution = -28.53653001 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00212152 Ry convergence has been achieved in 4 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -23.45 -0.00015940 0.00000000 0.00000000 -23.45 0.00 0.00 0.00000000 -0.00015940 0.00000000 0.00 -23.45 0.00 0.00000000 0.00000000 -0.00015940 0.00 0.00 -23.45 Writing output data file pwscf.save init_run : 1.26s CPU 1.27s WALL ( 1 calls) electrons : 2.24s CPU 2.27s WALL ( 1 calls) stress : 0.95s CPU 0.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 1.48s CPU 1.49s WALL ( 5 calls) sum_band : 0.50s CPU 0.51s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls) newd : 0.25s CPU 0.25s WALL ( 5 calls) mix_rho : 0.02s CPU 0.02s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 120 calls) cegterg : 1.37s CPU 1.38s WALL ( 50 calls) Called by *egterg: h_psi : 1.03s CPU 1.04s WALL ( 182 calls) s_psi : 0.06s CPU 0.05s WALL ( 182 calls) g_psi : 0.03s CPU 0.03s WALL ( 122 calls) cdiaghg : 0.11s CPU 0.12s WALL ( 162 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.05s WALL ( 182 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 242 calls) fft : 0.10s CPU 0.09s WALL ( 121 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 0.82s CPU 0.83s WALL ( 11512 calls) interpolate : 0.04s CPU 0.04s WALL ( 40 calls) davcio : 0.00s CPU 0.01s WALL ( 170 calls) PWSCF : 4.62s CPU 4.73s WALL This run was terminated on: 7:45:51 30Aug2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=