Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:35:26 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 Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 183 74 19 17165 4432 607 Max 184 75 20 17174 4465 616 Sum 8825 3591 945 824173 213571 29343 bravais-lattice index = 14 lattice parameter (alat) = 12.8010 a.u. unit-cell volume = 5415.9493 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.801004 celldm(2)= 1.562297 celldm(3)= 1.652642 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.562297 0.000000 ) a(3) = ( 0.000000 0.000000 1.652642 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640083 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605092 ) PseudoPot. # 1 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2016972), wk = 0.0740741 k( 3) = ( 0.0000000 0.2133611 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2133611 0.2016972), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2016972), wk = 0.1481481 k( 7) = ( 0.3333333 0.2133611 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2133611 0.2016972), wk = 0.1481481 k( 9) = ( 0.0000000 0.2133611 -0.2016972), wk = 0.0740741 k( 10) = ( -0.3333333 0.2133611 -0.2016972), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 824173 G-vectors FFT dimensions: ( 90, 135, 144) Smooth grid: 213571 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 1152, 68) NL pseudopotentials 1.69 Mb ( 576, 192) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.13 Mb ( 17174) G-vector shells 0.07 Mb ( 8583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 1152, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 55.99710, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 41.8 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 56.3 secs total energy = -297.23032774 Ry Harris-Foulkes estimate = -299.28692041 Ry estimated scf accuracy < 4.44522848 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 6.6 total cpu time spent up to now is 77.9 secs total energy = -297.71553209 Ry Harris-Foulkes estimate = -304.05564955 Ry estimated scf accuracy < 52.62916777 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 1.8 total cpu time spent up to now is 91.1 secs total energy = -297.58570462 Ry Harris-Foulkes estimate = -298.49760375 Ry estimated scf accuracy < 7.44044940 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.3 secs total energy = -296.99629645 Ry Harris-Foulkes estimate = -297.75762888 Ry estimated scf accuracy < 3.65456091 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 117.5 secs total energy = -297.00033878 Ry Harris-Foulkes estimate = -297.11934850 Ry estimated scf accuracy < 2.00700517 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 130.2 secs total energy = -297.05135877 Ry Harris-Foulkes estimate = -297.09848582 Ry estimated scf accuracy < 3.64123205 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 4.2 total cpu time spent up to now is 145.8 secs total energy = -298.09682788 Ry Harris-Foulkes estimate = -298.09961445 Ry estimated scf accuracy < 0.02039579 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 6.9 total cpu time spent up to now is 173.0 secs total energy = -300.30686271 Ry Harris-Foulkes estimate = -300.80463147 Ry estimated scf accuracy < 9.04741302 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.6 total cpu time spent up to now is 190.5 secs total energy = -299.35392174 Ry Harris-Foulkes estimate = -300.31613779 Ry estimated scf accuracy < 7.90360041 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 5.0 total cpu time spent up to now is 214.6 secs total energy = -299.72863987 Ry Harris-Foulkes estimate = -299.40771510 Ry estimated scf accuracy < 5.26428213 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 4.3 total cpu time spent up to now is 231.7 secs total energy = -299.52115485 Ry Harris-Foulkes estimate = -299.73920536 Ry estimated scf accuracy < 6.29907355 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.9 total cpu time spent up to now is 246.0 secs total energy = -298.81456581 Ry Harris-Foulkes estimate = -299.52436044 Ry estimated scf accuracy < 5.72557994 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 12.0 total cpu time spent up to now is 274.3 secs total energy = -299.10230824 Ry Harris-Foulkes estimate = -298.92131834 Ry estimated scf accuracy < 1.89848879 Ry iteration # 14 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 6.3 total cpu time spent up to now is 294.6 secs total energy = -298.34766898 Ry Harris-Foulkes estimate = -299.12739325 Ry estimated scf accuracy < 3.40468858 Ry iteration # 15 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 17.0 total cpu time spent up to now is 335.4 secs total energy = -300.40327188 Ry Harris-Foulkes estimate = -299.89727701 Ry estimated scf accuracy < 35.02051036 Ry iteration # 16 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 7.9 total cpu time spent up to now is 359.6 secs total energy = -301.80387198 Ry Harris-Foulkes estimate = -300.46182308 Ry estimated scf accuracy < 41.67824504 Ry iteration # 17 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 7.0 total cpu time spent up to now is 383.8 secs total energy = -302.02787785 Ry Harris-Foulkes estimate = -301.85088539 Ry estimated scf accuracy < 47.69086840 Ry iteration # 18 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 396.4 secs total energy = -298.21202959 Ry Harris-Foulkes estimate = -302.02834946 Ry estimated scf accuracy < 48.06797297 Ry iteration # 19 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.64E-05, avg # of iterations = 19.7 total cpu time spent up to now is 449.1 secs total energy = -298.67488150 Ry Harris-Foulkes estimate = -298.83011095 Ry estimated scf accuracy < 1.46936580 Ry iteration # 20 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 7.1 total cpu time spent up to now is 474.0 secs total energy = -298.56610872 Ry Harris-Foulkes estimate = -298.95150212 Ry estimated scf accuracy < 2.50761261 Ry iteration # 21 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 14.3 total cpu time spent up to now is 509.9 secs total energy = -298.63657520 Ry Harris-Foulkes estimate = -299.15301108 Ry estimated scf accuracy < 20.52592115 Ry iteration # 22 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 13.1 total cpu time spent up to now is 544.6 secs total energy = -298.80791539 Ry Harris-Foulkes estimate = -298.82369870 Ry estimated scf accuracy < 0.56589909 Ry iteration # 23 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 5.3 total cpu time spent up to now is 561.3 secs total energy = -298.82719500 Ry Harris-Foulkes estimate = -298.82239593 Ry estimated scf accuracy < 0.14294162 Ry iteration # 24 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.4 total cpu time spent up to now is 574.2 secs total energy = -298.82104365 Ry Harris-Foulkes estimate = -298.82970965 Ry estimated scf accuracy < 0.36010803 Ry iteration # 25 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 587.0 secs total energy = -298.81608332 Ry Harris-Foulkes estimate = -298.82265161 Ry estimated scf accuracy < 0.15193554 Ry iteration # 26 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 599.7 secs total energy = -298.81924627 Ry Harris-Foulkes estimate = -298.81924349 Ry estimated scf accuracy < 0.00874110 Ry iteration # 27 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.1 total cpu time spent up to now is 612.4 secs total energy = -298.81919513 Ry Harris-Foulkes estimate = -298.81942172 Ry estimated scf accuracy < 0.02032120 Ry iteration # 28 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 625.0 secs total energy = -298.82182657 Ry Harris-Foulkes estimate = -298.82161625 Ry estimated scf accuracy < 0.10741787 Ry iteration # 29 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 637.6 secs total energy = -298.81826529 Ry Harris-Foulkes estimate = -298.82193133 Ry estimated scf accuracy < 0.11977236 Ry iteration # 30 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 650.2 secs total energy = -298.81925923 Ry Harris-Foulkes estimate = -298.81955914 Ry estimated scf accuracy < 0.01518713 Ry iteration # 31 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 662.9 secs total energy = -298.81867404 Ry Harris-Foulkes estimate = -298.81945056 Ry estimated scf accuracy < 0.01598344 Ry iteration # 32 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 675.5 secs total energy = -298.81920595 Ry Harris-Foulkes estimate = -298.81922416 Ry estimated scf accuracy < 0.00305482 Ry iteration # 33 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 1.8 total cpu time spent up to now is 688.5 secs total energy = -298.81912595 Ry Harris-Foulkes estimate = -298.81931008 Ry estimated scf accuracy < 0.00330089 Ry iteration # 34 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 701.2 secs total energy = -298.81925662 Ry Harris-Foulkes estimate = -298.81929808 Ry estimated scf accuracy < 0.00152265 Ry iteration # 35 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 713.8 secs total energy = -298.81929631 Ry Harris-Foulkes estimate = -298.81929847 Ry estimated scf accuracy < 0.00007421 Ry iteration # 36 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 6.5 total cpu time spent up to now is 737.5 secs total energy = -298.81966286 Ry Harris-Foulkes estimate = -298.81966398 Ry estimated scf accuracy < 0.00350399 Ry iteration # 37 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 750.1 secs total energy = -298.81966189 Ry Harris-Foulkes estimate = -298.81966329 Ry estimated scf accuracy < 0.00336769 Ry iteration # 38 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 762.7 secs total energy = -298.81965859 Ry Harris-Foulkes estimate = -298.81966205 Ry estimated scf accuracy < 0.00329998 Ry iteration # 39 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 775.4 secs total energy = -298.81965869 Ry Harris-Foulkes estimate = -298.81965872 Ry estimated scf accuracy < 0.00317647 Ry iteration # 40 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 788.2 secs total energy = -298.81965545 Ry Harris-Foulkes estimate = -298.81965875 Ry estimated scf accuracy < 0.00317257 Ry iteration # 41 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 800.8 secs total energy = -298.81965171 Ry Harris-Foulkes estimate = -298.81965553 Ry estimated scf accuracy < 0.00304791 Ry iteration # 42 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 813.5 secs total energy = -298.81967790 Ry Harris-Foulkes estimate = -298.81965186 Ry estimated scf accuracy < 0.00284898 Ry iteration # 43 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 826.1 secs total energy = -298.81962015 Ry Harris-Foulkes estimate = -298.81968043 Ry estimated scf accuracy < 0.00423131 Ry iteration # 44 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 838.7 secs total energy = -298.81954656 Ry Harris-Foulkes estimate = -298.81962887 Ry estimated scf accuracy < 0.00191257 Ry iteration # 45 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 6.5 total cpu time spent up to now is 857.5 secs total energy = -298.81960724 Ry Harris-Foulkes estimate = -298.81961124 Ry estimated scf accuracy < 0.00028997 Ry iteration # 46 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 870.1 secs total energy = -298.81960196 Ry Harris-Foulkes estimate = -298.81960796 Ry estimated scf accuracy < 0.00019347 Ry iteration # 47 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 882.7 secs total energy = -298.81960113 Ry Harris-Foulkes estimate = -298.81960340 Ry estimated scf accuracy < 0.00004710 Ry iteration # 48 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 895.5 secs total energy = -298.81960186 Ry Harris-Foulkes estimate = -298.81960212 Ry estimated scf accuracy < 0.00000349 Ry iteration # 49 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 6.1 total cpu time spent up to now is 915.9 secs total energy = -298.81960422 Ry Harris-Foulkes estimate = -298.81960552 Ry estimated scf accuracy < 0.00003858 Ry iteration # 50 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 928.5 secs total energy = -298.81960395 Ry Harris-Foulkes estimate = -298.81960444 Ry estimated scf accuracy < 0.00001290 Ry iteration # 51 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 941.1 secs total energy = -298.81960387 Ry Harris-Foulkes estimate = -298.81960408 Ry estimated scf accuracy < 0.00000374 Ry iteration # 52 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 3.4 total cpu time spent up to now is 954.9 secs total energy = -298.81960409 Ry Harris-Foulkes estimate = -298.81960408 Ry estimated scf accuracy < 0.00000006 Ry iteration # 53 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 6.1 total cpu time spent up to now is 978.7 secs total energy = -298.81960432 Ry Harris-Foulkes estimate = -298.81960434 Ry estimated scf accuracy < 0.00000050 Ry iteration # 54 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.1 total cpu time spent up to now is 992.9 secs total energy = -298.81960433 Ry Harris-Foulkes estimate = -298.81960433 Ry estimated scf accuracy < 0.00000005 Ry iteration # 55 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.2 total cpu time spent up to now is 1007.0 secs total energy = -298.81960433 Ry Harris-Foulkes estimate = -298.81960433 Ry estimated scf accuracy < 0.00000001 Ry iteration # 56 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 6.6 total cpu time spent up to now is 1023.5 secs total energy = -298.81960433 Ry Harris-Foulkes estimate = -298.81960433 Ry estimated scf accuracy < 0.00000007 Ry iteration # 57 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1036.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26713 PWs) bands (ev): -8.9692 -8.9692 -8.9497 -8.9497 -8.9129 -8.9129 -8.9114 -8.9114 -3.5017 -3.5017 -3.4983 -3.4983 -3.4945 -3.4945 -3.4857 -3.4857 -3.4758 -3.4758 -3.4729 -3.4729 -3.4706 -3.4706 -3.4667 -3.4667 -2.8392 -2.8392 -2.8235 -2.8235 -2.5962 -2.5962 -2.3664 -2.3664 -2.3158 -2.3158 -2.2645 -2.2645 -2.2465 -2.2465 -2.2439 -2.2439 -2.2036 -2.2036 -2.2000 -2.2000 -2.1688 -2.1688 -2.1629 -2.1629 -2.1577 -2.1577 -2.1431 -2.1431 -2.1201 -2.1201 -2.0852 -2.0852 -2.0676 -2.0676 -2.0310 -2.0310 -2.0166 -2.0166 -1.8363 -1.8363 -1.8221 -1.8221 -1.8013 -1.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9985 0.9985 0.9976 0.9976 0.9965 0.9965 0.9899 0.9899 0.9476 0.9476 0.5820 0.5820 0.2755 0.2755 0.0253 0.0253 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2017 ( 26713 PWs) bands (ev): -8.9645 -8.9645 -8.9548 -8.9548 -8.9123 -8.9123 -8.9115 -8.9115 -3.4989 -3.4989 -3.4970 -3.4970 -3.4943 -3.4943 -3.4900 -3.4900 -3.4753 -3.4753 -3.4727 -3.4727 -3.4711 -3.4711 -3.4678 -3.4678 -2.8809 -2.8809 -2.7622 -2.7622 -2.6322 -2.6322 -2.3798 -2.3798 -2.3057 -2.3057 -2.2762 -2.2762 -2.2637 -2.2637 -2.2551 -2.2551 -2.2174 -2.2174 -2.1885 -2.1885 -2.1759 -2.1759 -2.1707 -2.1707 -2.1526 -2.1526 -2.1450 -2.1450 -2.1266 -2.1266 -2.1211 -2.1211 -2.0290 -2.0290 -1.9712 -1.9712 -1.9210 -1.9210 -1.8869 -1.8869 -1.8507 -1.8507 -1.7842 -1.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9991 0.9991 0.9987 0.9987 0.9949 0.9949 0.9912 0.9912 0.9667 0.9667 0.9510 0.9510 0.0218 0.0218 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2134-0.0000 ( 26710 PWs) bands (ev): -8.9639 -8.9639 -8.9540 -8.9540 -8.9131 -8.9131 -8.9122 -8.9122 -3.5011 -3.5011 -3.4991 -3.4991 -3.4917 -3.4917 -3.4874 -3.4874 -3.4751 -3.4751 -3.4735 -3.4735 -3.4686 -3.4686 -3.4670 -3.4670 -2.7939 -2.7939 -2.7756 -2.7756 -2.6155 -2.6155 -2.5173 -2.5173 -2.3075 -2.3075 -2.2951 -2.2951 -2.2448 -2.2448 -2.2379 -2.2379 -2.2295 -2.2295 -2.2149 -2.2149 -2.1920 -2.1920 -2.1813 -2.1813 -2.1621 -2.1621 -2.1398 -2.1398 -2.1356 -2.1356 -2.1268 -2.1268 -2.0098 -2.0098 -1.9494 -1.9494 -1.9245 -1.9245 -1.8545 -1.8545 -1.8051 -1.8051 -1.7864 -1.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9994 0.9994 0.9975 0.9975 0.9871 0.9871 0.9826 0.9826 0.9672 0.9672 0.0054 0.0054 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2134 0.2017 ( 26708 PWs) bands (ev): -8.9612 -8.9612 -8.9562 -8.9562 -8.9133 -8.9133 -8.9127 -8.9127 -3.4990 -3.4990 -3.4976 -3.4976 -3.4930 -3.4930 -3.4909 -3.4909 -3.4740 -3.4740 -3.4723 -3.4723 -3.4701 -3.4701 -3.4682 -3.4682 -2.8468 -2.8468 -2.7869 -2.7869 -2.5898 -2.5898 -2.4913 -2.4913 -2.2918 -2.2918 -2.2679 -2.2679 -2.2381 -2.2381 -2.2258 -2.2258 -2.2111 -2.2111 -2.2026 -2.2026 -2.1885 -2.1885 -2.1647 -2.1647 -2.1607 -2.1607 -2.1457 -2.1457 -2.1390 -2.1390 -2.1319 -2.1319 -2.0246 -2.0246 -1.9526 -1.9526 -1.9158 -1.9158 -1.8762 -1.8762 -1.8581 -1.8581 -1.7989 -1.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9979 0.9979 0.9972 0.9972 0.9916 0.9916 0.9864 0.9864 0.9772 0.9772 0.0159 0.0159 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 26705 PWs) bands (ev): -8.9506 -8.9506 -8.9376 -8.9376 -8.9216 -8.9216 -8.9191 -8.9191 -3.5019 -3.5019 -3.4980 -3.4980 -3.4928 -3.4928 -3.4892 -3.4892 -3.4717 -3.4717 -3.4694 -3.4694 -3.4690 -3.4690 -3.4645 -3.4645 -2.8590 -2.8590 -2.7687 -2.7687 -2.6610 -2.6610 -2.3786 -2.3786 -2.3223 -2.3223 -2.2683 -2.2683 -2.2571 -2.2571 -2.2317 -2.2317 -2.2012 -2.2012 -2.1838 -2.1838 -2.1801 -2.1801 -2.1694 -2.1694 -2.1539 -2.1539 -2.1437 -2.1437 -2.1307 -2.1307 -2.1101 -2.1101 -2.0178 -2.0178 -1.9642 -1.9642 -1.9350 -1.9350 -1.9052 -1.9052 -1.8907 -1.8907 -1.8602 -1.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9993 0.9993 0.9985 0.9985 0.9954 0.9954 0.9903 0.9903 0.9752 0.9752 0.8963 0.8963 0.0097 0.0097 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2017 ( 26689 PWs) bands (ev): -8.9476 -8.9476 -8.9412 -8.9412 -8.9206 -8.9206 -8.9195 -8.9195 -3.5013 -3.5013 -3.4980 -3.4980 -3.4917 -3.4917 -3.4889 -3.4889 -3.4737 -3.4737 -3.4723 -3.4723 -3.4678 -3.4678 -3.4630 -3.4630 -2.8602 -2.8602 -2.8154 -2.8154 -2.5863 -2.5863 -2.4324 -2.4324 -2.3247 -2.3247 -2.2950 -2.2950 -2.2431 -2.2431 -2.2129 -2.2129 -2.2014 -2.2014 -2.1945 -2.1945 -2.1734 -2.1734 -2.1625 -2.1625 -2.1471 -2.1471 -2.1406 -2.1406 -2.1263 -2.1263 -2.1124 -2.1124 -2.0619 -2.0619 -2.0035 -2.0035 -1.9421 -1.9421 -1.8950 -1.8950 -1.8415 -1.8415 -1.8296 -1.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9989 0.9989 0.9976 0.9976 0.9924 0.9924 0.9878 0.9878 0.9661 0.9661 0.9109 0.9109 0.1997 0.1997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2134-0.0000 ( 26692 PWs) bands (ev): -8.9471 -8.9471 -8.9405 -8.9405 -8.9212 -8.9212 -8.9200 -8.9200 -3.5003 -3.5003 -3.4970 -3.4970 -3.4944 -3.4944 -3.4898 -3.4898 -3.4708 -3.4708 -3.4694 -3.4694 -3.4671 -3.4671 -3.4646 -3.4646 -2.7700 -2.7700 -2.7388 -2.7388 -2.6931 -2.6931 -2.5054 -2.5054 -2.3450 -2.3450 -2.2871 -2.2871 -2.2599 -2.2599 -2.2285 -2.2285 -2.2176 -2.2176 -2.2074 -2.2074 -2.1781 -2.1781 -2.1661 -2.1661 -2.1570 -2.1570 -2.1502 -2.1502 -2.1362 -2.1362 -2.1326 -2.1326 -2.0649 -2.0649 -2.0356 -2.0356 -1.8991 -1.8991 -1.8905 -1.8905 -1.8501 -1.8501 -1.7904 -1.7904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9981 0.9981 0.9963 0.9963 0.9940 0.9940 0.9833 0.9833 0.9783 0.9783 0.2384 0.2384 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2134 0.2017 ( 26683 PWs) bands (ev): -8.9454 -8.9454 -8.9421 -8.9421 -8.9210 -8.9210 -8.9204 -8.9204 -3.5002 -3.5002 -3.4980 -3.4980 -3.4925 -3.4925 -3.4895 -3.4895 -3.4718 -3.4718 -3.4706 -3.4706 -3.4671 -3.4671 -3.4643 -3.4643 -2.8024 -2.8024 -2.7822 -2.7822 -2.6326 -2.6326 -2.5504 -2.5504 -2.3161 -2.3161 -2.2768 -2.2768 -2.2532 -2.2532 -2.2283 -2.2283 -2.2117 -2.2117 -2.1947 -2.1947 -2.1775 -2.1775 -2.1681 -2.1681 -2.1577 -2.1577 -2.1441 -2.1441 -2.1335 -2.1335 -2.1310 -2.1310 -2.0325 -2.0325 -1.9756 -1.9756 -1.9483 -1.9483 -1.8849 -1.8849 -1.8228 -1.8228 -1.7960 -1.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9992 0.9992 0.9984 0.9984 0.9965 0.9965 0.9906 0.9906 0.9798 0.9798 0.9757 0.9757 0.0281 0.0281 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2134-0.2017 ( 26708 PWs) bands (ev): -8.9612 -8.9612 -8.9562 -8.9562 -8.9133 -8.9133 -8.9127 -8.9127 -3.4990 -3.4990 -3.4976 -3.4976 -3.4930 -3.4930 -3.4909 -3.4909 -3.4740 -3.4740 -3.4723 -3.4723 -3.4701 -3.4701 -3.4682 -3.4682 -2.8468 -2.8468 -2.7869 -2.7869 -2.5898 -2.5898 -2.4913 -2.4913 -2.2918 -2.2918 -2.2679 -2.2679 -2.2381 -2.2381 -2.2258 -2.2258 -2.2111 -2.2111 -2.2026 -2.2026 -2.1885 -2.1885 -2.1647 -2.1647 -2.1607 -2.1607 -2.1457 -2.1457 -2.1390 -2.1390 -2.1319 -2.1319 -2.0246 -2.0246 -1.9526 -1.9526 -1.9158 -1.9158 -1.8761 -1.8761 -1.8581 -1.8581 -1.7989 -1.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9979 0.9979 0.9972 0.9972 0.9916 0.9916 0.9864 0.9864 0.9772 0.9772 0.0159 0.0159 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2134-0.2017 ( 26683 PWs) bands (ev): -8.9454 -8.9454 -8.9421 -8.9421 -8.9210 -8.9210 -8.9204 -8.9204 -3.5002 -3.5002 -3.4980 -3.4980 -3.4925 -3.4925 -3.4895 -3.4895 -3.4718 -3.4718 -3.4706 -3.4706 -3.4671 -3.4671 -3.4643 -3.4643 -2.8024 -2.8024 -2.7822 -2.7822 -2.6326 -2.6326 -2.5504 -2.5504 -2.3161 -2.3161 -2.2768 -2.2768 -2.2532 -2.2532 -2.2283 -2.2283 -2.2117 -2.2117 -2.1947 -2.1947 -2.1775 -2.1775 -2.1681 -2.1681 -2.1577 -2.1577 -2.1441 -2.1441 -2.1335 -2.1335 -2.1310 -2.1310 -2.0325 -2.0325 -1.9756 -1.9756 -1.9483 -1.9483 -1.8849 -1.8849 -1.8228 -1.8228 -1.7960 -1.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9992 0.9992 0.9984 0.9984 0.9965 0.9965 0.9906 0.9906 0.9798 0.9798 0.9757 0.9757 0.0281 0.0281 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0807 ev ! total energy = -298.81960432 Ry Harris-Foulkes estimate = -298.81960433 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -146.55745343 Ry hartree contribution = 98.30590362 Ry xc contribution = -111.10295685 Ry ewald contribution = -139.46375642 Ry smearing contrib. (-TS) = -0.00134124 Ry convergence has been achieved in 57 iterations Writing output data file SiPt.save init_run : 14.63s CPU 21.70s WALL ( 1 calls) electrons : 988.75s CPU 995.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 6.04s WALL ( 1 calls) potinit : 0.90s CPU 2.12s WALL ( 1 calls) Called by electrons: c_bands : 664.86s CPU 668.19s WALL ( 57 calls) sum_band : 195.40s CPU 196.74s WALL ( 57 calls) v_of_rho : 4.23s CPU 4.99s WALL ( 58 calls) v_h : 0.33s CPU 0.35s WALL ( 58 calls) v_xc : 3.90s CPU 4.31s WALL ( 58 calls) newd : 119.91s CPU 120.41s WALL ( 58 calls) mix_rho : 4.04s CPU 4.76s WALL ( 57 calls) Called by c_bands: init_us_2 : 2.07s CPU 2.35s WALL ( 1150 calls) cegterg : 630.01s CPU 633.04s WALL ( 571 calls) Called by sum_band: sum_band:bec : 3.44s CPU 3.58s WALL ( 570 calls) addusdens : 56.66s CPU 56.83s WALL ( 57 calls) Called by *egterg: h_psi : 388.08s CPU 391.42s WALL ( 2810 calls) s_psi : 37.63s CPU 37.66s WALL ( 2810 calls) g_psi : 1.31s CPU 1.31s WALL ( 2229 calls) cdiaghg : 78.84s CPU 78.44s WALL ( 2800 calls) cegterg:over : 49.32s CPU 48.86s WALL ( 2229 calls) cegterg:upda : 25.53s CPU 26.27s WALL ( 2229 calls) cegterg:last : 18.64s CPU 18.87s WALL ( 721 calls) Called by h_psi: h_psi:vloc : 306.66s CPU 308.71s WALL ( 2810 calls) h_psi:vnl : 77.84s CPU 78.93s WALL ( 2810 calls) add_vuspsi : 33.40s CPU 34.32s WALL ( 2810 calls) General routines calbec : 58.71s CPU 58.73s WALL ( 3380 calls) fft : 10.50s CPU 11.58s WALL ( 1782 calls) ffts : 0.50s CPU 0.51s WALL ( 460 calls) fftw : 302.00s CPU 300.79s WALL ( 539728 calls) interpolate : 2.96s CPU 3.00s WALL ( 460 calls) Parallel routines fft_scatter : 154.70s CPU 154.79s WALL ( 541970 calls) PWSCF : 16m52.67s CPU 17m27.43s WALL This run was terminated on: 16:52:53 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=