Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:38 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 31 8 2083 911 138 Max 54 32 9 2088 930 145 Sum 1921 1123 313 75083 33183 5111 bravais-lattice index = 14 lattice parameter (alat) = 9.2814 a.u. unit-cell volume = 761.8241 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.281389 celldm(2)= 1.000000 celldm(3)= 1.100234 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.100234 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.908897 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3667447 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3667447 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3667447 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3667447 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1817795), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3635590), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1817795), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3635590), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1817795), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3635590), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1817795), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3635590), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1817795), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3635590), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1817795), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3635590), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1817795), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3635590), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1817795), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3635590), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1817795), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3635590), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1817795), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3635590), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 75083 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 33183 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 244, 64) NL pseudopotentials 0.35 Mb ( 122, 186) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2088) G-vector shells 0.01 Mb ( 917) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 244, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.36 Mb ( 186, 2, 64) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 53.99990, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 11.3 secs total energy = -255.22227686 Ry Harris-Foulkes estimate = -256.36936040 Ry estimated scf accuracy < 1.54821168 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.1 secs total energy = -255.61067393 Ry Harris-Foulkes estimate = -256.46450072 Ry estimated scf accuracy < 1.79469119 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -255.64674379 Ry Harris-Foulkes estimate = -255.77774658 Ry estimated scf accuracy < 0.21695656 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 4.1 total cpu time spent up to now is 32.4 secs total energy = -255.94705557 Ry Harris-Foulkes estimate = -256.09217329 Ry estimated scf accuracy < 0.46110397 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs total energy = -255.95453867 Ry Harris-Foulkes estimate = -255.96354778 Ry estimated scf accuracy < 0.15969883 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 41.7 secs total energy = -255.94754970 Ry Harris-Foulkes estimate = -255.96039356 Ry estimated scf accuracy < 0.12748653 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 46.2 secs total energy = -255.95282717 Ry Harris-Foulkes estimate = -255.95258945 Ry estimated scf accuracy < 0.07987875 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 4.3 total cpu time spent up to now is 52.6 secs total energy = -255.96292466 Ry Harris-Foulkes estimate = -255.96396446 Ry estimated scf accuracy < 0.03728292 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-05, avg # of iterations = 3.3 total cpu time spent up to now is 58.1 secs total energy = -255.96093832 Ry Harris-Foulkes estimate = -255.96564018 Ry estimated scf accuracy < 0.02709159 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 2.3 total cpu time spent up to now is 63.2 secs total energy = -255.95339702 Ry Harris-Foulkes estimate = -255.96257810 Ry estimated scf accuracy < 0.01317793 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 4.7 total cpu time spent up to now is 71.7 secs total energy = -255.96483489 Ry Harris-Foulkes estimate = -255.96517583 Ry estimated scf accuracy < 0.01332327 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 76.1 secs total energy = -255.96211779 Ry Harris-Foulkes estimate = -255.96485362 Ry estimated scf accuracy < 0.01232538 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.6 secs total energy = -255.96159482 Ry Harris-Foulkes estimate = -255.96237314 Ry estimated scf accuracy < 0.00576852 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.1 secs total energy = -255.96002464 Ry Harris-Foulkes estimate = -255.96174173 Ry estimated scf accuracy < 0.00389791 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 4.3 total cpu time spent up to now is 91.5 secs total energy = -255.96149942 Ry Harris-Foulkes estimate = -255.96114447 Ry estimated scf accuracy < 0.00015941 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 total cpu time spent up to now is 100.1 secs total energy = -255.96225848 Ry Harris-Foulkes estimate = -255.96214512 Ry estimated scf accuracy < 0.00248756 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -255.96034618 Ry Harris-Foulkes estimate = -255.96226013 Ry estimated scf accuracy < 0.00275343 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 total cpu time spent up to now is 113.7 secs total energy = -255.96146594 Ry Harris-Foulkes estimate = -255.96194284 Ry estimated scf accuracy < 0.00187607 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.3 total cpu time spent up to now is 121.4 secs total energy = -255.96151391 Ry Harris-Foulkes estimate = -255.96155380 Ry estimated scf accuracy < 0.00048130 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.1 total cpu time spent up to now is 125.9 secs total energy = -255.96146170 Ry Harris-Foulkes estimate = -255.96151525 Ry estimated scf accuracy < 0.00038880 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 130.4 secs total energy = -255.96134780 Ry Harris-Foulkes estimate = -255.96146873 Ry estimated scf accuracy < 0.00020670 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.8 total cpu time spent up to now is 137.7 secs total energy = -255.96139468 Ry Harris-Foulkes estimate = -255.96143620 Ry estimated scf accuracy < 0.00005781 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.3 total cpu time spent up to now is 144.9 secs total energy = -255.96141811 Ry Harris-Foulkes estimate = -255.96143718 Ry estimated scf accuracy < 0.00006269 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 149.1 secs total energy = -255.96140591 Ry Harris-Foulkes estimate = -255.96142020 Ry estimated scf accuracy < 0.00002258 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.4 total cpu time spent up to now is 157.1 secs total energy = -255.96141920 Ry Harris-Foulkes estimate = -255.96142411 Ry estimated scf accuracy < 0.00001637 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 161.6 secs total energy = -255.96141659 Ry Harris-Foulkes estimate = -255.96141974 Ry estimated scf accuracy < 0.00000607 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.1 total cpu time spent up to now is 169.4 secs total energy = -255.96141931 Ry Harris-Foulkes estimate = -255.96141989 Ry estimated scf accuracy < 0.00000131 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 173.9 secs total energy = -255.96141937 Ry Harris-Foulkes estimate = -255.96141942 Ry estimated scf accuracy < 0.00000019 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 181.7 secs total energy = -255.96141952 Ry Harris-Foulkes estimate = -255.96141953 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 1.0 total cpu time spent up to now is 185.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4145 PWs) bands (ev): -18.8603 -18.8603 -16.7706 -16.7706 -16.7704 -16.7704 -15.3755 -15.3755 -15.3141 -15.3141 -15.3075 -15.3075 -10.2197 -10.2197 -10.2195 -10.2195 -5.2984 -5.2984 -5.2503 -5.2503 -5.0366 -5.0366 -5.0162 -5.0162 -1.0168 -1.0168 -0.6594 -0.6594 -0.6548 -0.6548 -0.6359 -0.6359 0.9407 0.9407 0.9650 0.9650 0.9935 0.9935 1.0903 1.0903 1.2887 1.2887 1.2930 1.2930 2.2473 2.2473 2.2578 2.2578 4.7262 4.7262 7.7493 7.7493 7.7976 7.7976 8.4717 8.4717 8.4764 8.4764 10.7302 10.7302 11.5025 11.5025 11.7873 11.7876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9698 0.9698 0.9580 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1818 ( 4132 PWs) bands (ev): -18.7677 -18.7676 -17.4663 -17.4661 -16.0385 -16.0383 -15.3725 -15.3694 -15.3303 -15.3227 -15.3003 -15.2958 -11.3634 -11.3632 -8.9389 -8.9388 -5.5945 -5.5922 -5.3413 -5.3329 -5.2903 -5.2672 -4.7347 -4.7190 -0.9828 -0.9810 -0.8617 -0.8595 -0.4422 -0.4391 -0.3988 -0.3973 0.7322 0.7329 0.7961 0.8122 0.9015 0.9114 1.0346 1.0364 1.2337 1.2343 1.3854 1.3878 2.2895 2.2959 2.4061 2.4165 5.0803 5.0836 7.4131 7.4547 7.9732 7.9890 8.0988 8.1081 8.8907 8.9085 10.3503 10.3775 11.0824 11.0830 11.8867 11.8905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3636 ( 4174 PWs) bands (ev): -18.4943 -18.4941 -18.0530 -18.0528 -15.4675 -15.4674 -15.3617 -15.3562 -15.3466 -15.3395 -15.2918 -15.2901 -12.1459 -12.1458 -7.6453 -7.6450 -6.4686 -6.4683 -5.4232 -5.4218 -5.4036 -5.4000 -4.5126 -4.5065 -0.9212 -0.9191 -0.9169 -0.9167 -0.2959 -0.2951 -0.0167 -0.0085 0.4360 0.4489 0.5657 0.5695 0.7160 0.7170 0.8716 0.8719 1.1202 1.1231 1.8404 1.8470 2.2752 2.2848 2.4100 2.4122 5.9316 5.9366 6.9349 6.9401 7.9395 7.9756 8.0057 8.0125 9.0230 9.0572 9.6358 9.6547 11.4370 11.4536 11.7784 11.7801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4145 PWs) bands (ev): -18.7650 -18.7650 -16.9354 -16.9345 -16.7587 -16.7570 -15.3968 -15.3931 -15.3342 -15.3272 -15.3256 -15.3190 -10.2421 -10.2382 -9.9137 -9.9118 -5.3902 -5.3869 -5.2950 -5.2863 -5.2652 -5.2574 -4.8935 -4.8773 -0.9511 -0.9412 -0.9265 -0.9235 -0.5980 -0.5955 -0.3426 -0.3296 0.5498 0.5543 0.8233 0.8354 0.8664 0.8695 1.1475 1.1591 1.3523 1.3545 1.4805 1.4868 2.2966 2.3029 2.3519 2.3578 4.8799 4.8811 7.4525 7.4822 7.6207 7.6529 8.7955 8.8373 8.9149 8.9355 11.1211 11.1353 11.1961 11.2030 11.3098 11.3183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1818 ( 4140 PWs) bands (ev): -18.6777 -18.6775 -17.4726 -17.4723 -16.2201 -16.2194 -15.3885 -15.3832 -15.3575 -15.3507 -15.3129 -15.3082 -11.0801 -11.0788 -8.9168 -8.9152 -5.8917 -5.8769 -5.3204 -5.3058 -5.0974 -5.0784 -4.8352 -4.8213 -1.0188 -1.0107 -0.9440 -0.9402 -0.3968 -0.3941 -0.2560 -0.2475 0.4666 0.4787 0.7147 0.7247 0.8753 0.8789 1.1271 1.1318 1.2697 1.2804 1.5238 1.5370 2.2510 2.2557 2.4381 2.4474 5.1119 5.1162 7.4019 7.4243 7.5630 7.6022 8.7022 8.7224 9.0585 9.0985 10.5219 10.5490 11.3207 11.3283 11.5204 11.5300 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3636 ( 4150 PWs) bands (ev): -18.4234 -18.4232 -18.0037 -18.0034 -15.7832 -15.7824 -15.3893 -15.3834 -15.3645 -15.3576 -15.3068 -15.3043 -11.7042 -11.7035 -7.7632 -7.7611 -6.6814 -6.6721 -5.3528 -5.3341 -5.2696 -5.2476 -4.5843 -4.5717 -1.0435 -1.0427 -0.9550 -0.9533 -0.2619 -0.2599 -0.0056 0.0020 0.2160 0.2258 0.6673 0.6787 0.8215 0.8279 1.0298 1.0355 1.2231 1.2261 1.7633 1.7704 2.2029 2.2123 2.3724 2.3745 5.7727 5.7795 6.6874 6.6902 8.0173 8.0540 8.4932 8.5170 9.3405 9.3646 9.7784 9.8072 11.2222 11.2367 11.7469 11.7522 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8691 0.5361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4128 PWs) bands (ev): -18.5065 -18.5064 -17.3330 -17.3322 -16.7325 -16.7306 -15.4228 -15.4203 -15.3709 -15.3660 -15.3428 -15.3394 -10.2825 -10.2787 -9.1915 -9.1890 -6.1737 -6.1718 -5.3177 -5.3060 -5.2382 -5.2322 -4.6200 -4.6084 -1.0971 -1.0878 -0.8704 -0.8644 -0.4613 -0.4578 -0.2086 -0.1974 0.2150 0.2187 0.5142 0.5193 0.5945 0.6023 1.3032 1.3117 1.4448 1.4470 1.6561 1.6580 2.3264 2.3322 2.4588 2.4640 5.3835 5.3867 7.0529 7.0688 7.7678 7.7862 9.1957 9.2446 9.5241 9.5344 10.2662 10.2868 10.7326 10.7411 11.3239 11.3296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1818 ( 4151 PWs) bands (ev): -18.4423 -18.4421 -17.5321 -17.5318 -16.5796 -16.5775 -15.4148 -15.4128 -15.3926 -15.3909 -15.3313 -15.3277 -10.5272 -10.5237 -8.8005 -8.7983 -6.4829 -6.4709 -5.2777 -5.2629 -5.0407 -5.0276 -4.7455 -4.7304 -1.1623 -1.1544 -0.9757 -0.9686 -0.3000 -0.2940 -0.0770 -0.0695 0.2679 0.2767 0.5389 0.5472 0.5925 0.6021 1.2104 1.2159 1.4858 1.4906 1.6810 1.6921 2.2651 2.2687 2.3666 2.3705 5.3696 5.3777 6.8792 6.8927 8.0903 8.1149 9.0859 9.1355 9.3740 9.3943 10.6828 10.6904 10.8054 10.8237 11.0810 11.0833 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3636 ( 4144 PWs) bands (ev): -18.2870 -18.2865 -17.8225 -17.8222 -16.4257 -16.4244 -15.4317 -15.4281 -15.3746 -15.3699 -15.3268 -15.3247 -10.7947 -10.7928 -8.1779 -8.1761 -6.9911 -6.9806 -5.2246 -5.2061 -4.9984 -4.9801 -4.7303 -4.7160 -1.2108 -1.2098 -1.0783 -1.0770 -0.1840 -0.1763 0.0572 0.0630 0.1418 0.1435 0.6271 0.6347 0.9404 0.9513 1.1380 1.1433 1.4492 1.4557 1.7409 1.7481 1.9025 1.9081 2.3646 2.3654 5.6322 5.6415 6.4012 6.4044 8.5163 8.5540 9.0971 9.1140 9.3655 9.4075 10.5073 10.5310 10.9212 10.9264 11.1556 11.1643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5488 0.0705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4132 PWs) bands (ev): -18.2822 -18.2822 -17.6254 -17.6254 -16.7179 -16.7179 -15.4296 -15.4296 -15.3874 -15.3874 -15.3496 -15.3496 -10.3004 -10.3004 -8.6880 -8.6880 -6.6968 -6.6968 -5.3143 -5.3143 -5.2260 -5.2260 -4.4699 -4.4699 -1.1078 -1.1078 -0.9200 -0.9200 -0.3947 -0.3947 -0.2029 -0.2029 0.2502 0.2502 0.3618 0.3618 0.3684 0.3684 1.3976 1.3976 1.4615 1.4615 1.7773 1.7773 2.2855 2.2855 2.4759 2.4759 5.8870 5.8870 6.7449 6.7449 7.9410 7.9410 9.4046 9.4046 9.7157 9.7157 9.7995 9.7995 10.5149 10.5149 11.4234 11.4234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1818 ( 4142 PWs) bands (ev): -18.2639 -18.2635 -17.6179 -17.6178 -16.7625 -16.7604 -15.4271 -15.4252 -15.3963 -15.3951 -15.3423 -15.3396 -10.2650 -10.2608 -8.6522 -8.6511 -6.8712 -6.8607 -5.2853 -5.2754 -5.0453 -5.0387 -4.5947 -4.5863 -1.1344 -1.1296 -1.0756 -1.0689 -0.2902 -0.2780 -0.1273 -0.1243 0.2432 0.2482 0.3661 0.3710 0.6638 0.6724 1.2318 1.2349 1.5615 1.5705 1.7565 1.7584 2.1132 2.1142 2.4393 2.4410 5.7424 5.7512 6.6125 6.6273 8.3025 8.3253 9.0019 9.0362 9.7589 9.7669 10.4271 10.4330 10.5515 10.5672 11.1792 11.1871 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3636 ( 4156 PWs) bands (ev): -18.2321 -18.2319 -17.6055 -17.6055 -16.8321 -16.8309 -15.4497 -15.4487 -15.3766 -15.3743 -15.3350 -15.3334 -10.2009 -10.1982 -8.5922 -8.5915 -7.0945 -7.0889 -5.1744 -5.1623 -4.8516 -4.8403 -4.7903 -4.7852 -1.2515 -1.2503 -1.1604 -1.1591 -0.2542 -0.2490 0.1577 0.1635 0.2665 0.2746 0.4775 0.4819 1.0478 1.0566 1.1512 1.1567 1.4058 1.4121 1.6481 1.6494 1.9003 1.9021 2.4053 2.4066 5.6089 5.6132 6.3833 6.3911 8.8233 8.8513 9.0134 9.0300 9.5885 9.5945 10.5612 10.5627 10.9576 10.9661 11.2723 11.2795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4136 PWs) bands (ev): -18.5847 -18.5846 -17.2175 -17.2164 -16.7434 -16.7409 -15.4171 -15.4139 -15.3617 -15.3579 -15.3368 -15.3344 -10.2813 -10.2762 -9.3794 -9.3762 -6.0124 -6.0102 -5.2827 -5.2625 -5.2258 -5.2147 -4.6969 -4.6825 -1.0527 -1.0415 -0.8653 -0.8601 -0.5244 -0.5206 -0.2174 -0.2058 0.2080 0.2092 0.5371 0.5419 0.9365 0.9393 1.0231 1.0282 1.5186 1.5242 1.5839 1.5866 2.3054 2.3115 2.4829 2.4868 5.2259 5.2294 7.3456 7.3563 7.4834 7.5051 9.1951 9.2422 9.3057 9.3220 10.4644 10.4827 10.9341 10.9361 11.3285 11.3372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1818 ( 4128 PWs) bands (ev): -18.5125 -18.5122 -17.5018 -17.5015 -16.5011 -16.4992 -15.4056 -15.4038 -15.3763 -15.3730 -15.3326 -15.3281 -10.6679 -10.6647 -8.8339 -8.8331 -6.3539 -6.3416 -5.2775 -5.2632 -5.0056 -4.9994 -4.7848 -4.7765 -1.1236 -1.1171 -0.9088 -0.9049 -0.3798 -0.3754 -0.2125 -0.2052 0.2057 0.2126 0.6641 0.6713 0.8986 0.9049 1.1059 1.1114 1.3803 1.3837 1.6374 1.6468 2.1821 2.1862 2.4828 2.4910 5.3076 5.3135 7.1680 7.1801 7.6557 7.6915 9.0704 9.1042 9.3587 9.3921 10.5734 10.5813 11.0033 11.0142 11.1989 11.2023 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3636 ( 4142 PWs) bands (ev): -18.3196 -18.3192 -17.8840 -17.8837 -16.2596 -16.2584 -15.4165 -15.4114 -15.3673 -15.3613 -15.3331 -15.3302 -11.0374 -11.0359 -8.0306 -8.0287 -6.9510 -6.9391 -5.2358 -5.2148 -5.0834 -5.0616 -4.6784 -4.6622 -1.1918 -1.1915 -0.9901 -0.9867 -0.2254 -0.2192 -0.1251 -0.1225 0.2244 0.2280 0.7678 0.7696 0.8522 0.8569 1.2151 1.2187 1.3576 1.3621 1.6359 1.6440 2.0573 2.0629 2.3480 2.3511 5.6195 5.6270 6.5874 6.5920 8.2121 8.2439 8.8096 8.8250 9.7146 9.7401 10.2345 10.2593 10.8996 10.9034 11.3111 11.3145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4146 PWs) bands (ev): -18.2857 -18.2854 -17.6161 -17.6151 -16.7289 -16.7272 -15.4280 -15.4267 -15.3828 -15.3803 -15.3541 -15.3528 -10.3220 -10.3187 -8.6123 -8.6074 -6.8444 -6.8399 -5.2485 -5.2318 -5.2106 -5.1968 -4.4682 -4.4614 -1.0627 -1.0550 -0.8995 -0.8940 -0.4380 -0.4345 -0.1885 -0.1817 0.0275 0.0313 0.2520 0.2547 0.7075 0.7108 1.2194 1.2236 1.4425 1.4464 1.8477 1.8502 2.2350 2.2385 2.5635 2.5665 5.9097 5.9160 6.9684 6.9762 7.6337 7.6421 9.3976 9.4327 9.5946 9.6079 9.7242 9.7452 10.7997 10.8041 11.3851 11.3913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1818 ( 4151 PWs) bands (ev): -18.2635 -18.2630 -17.6218 -17.6210 -16.7555 -16.7530 -15.4244 -15.4227 -15.4029 -15.4016 -15.3446 -15.3409 -10.2726 -10.2677 -8.5951 -8.5898 -6.9795 -6.9682 -5.2476 -5.2363 -5.0213 -5.0132 -4.5964 -4.5846 -1.1634 -1.1592 -0.9735 -0.9689 -0.3772 -0.3673 -0.0820 -0.0779 0.1605 0.1656 0.3661 0.3717 0.7698 0.7743 1.1288 1.1318 1.5383 1.5403 1.7890 1.7928 2.1463 2.1484 2.4387 2.4425 5.6679 5.6751 6.9037 6.9132 8.0006 8.0170 9.0376 9.0742 9.6014 9.6209 10.3253 10.3400 10.9738 10.9911 11.1259 11.1432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3636 ( 4146 PWs) bands (ev): -18.2264 -18.2259 -17.6275 -17.6267 -16.8048 -16.8031 -15.4467 -15.4442 -15.3830 -15.3802 -15.3487 -15.3469 -10.1882 -10.1845 -8.5721 -8.5667 -7.1614 -7.1522 -5.1310 -5.1140 -4.8763 -4.8601 -4.7855 -4.7748 -1.2874 -1.2864 -1.0337 -1.0304 -0.4097 -0.4033 0.1252 0.1281 0.3489 0.3493 0.5358 0.5389 0.9304 0.9340 1.2043 1.2077 1.5081 1.5136 1.7113 1.7139 1.8790 1.8830 2.2689 2.2726 5.4565 5.4618 6.7553 6.7608 8.3915 8.4006 9.0055 9.0280 9.6578 9.6811 10.7046 10.7109 10.9531 10.9632 11.4518 11.4632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4182 PWs) bands (ev): -17.9655 -17.9641 -17.9641 -17.9641 -16.7315 -16.7315 -15.4280 -15.4280 -15.3756 -15.3756 -15.3710 -15.3700 -10.3490 -10.3490 -7.7662 -7.7540 -7.7507 -7.7507 -5.1976 -5.1861 -5.1861 -5.1749 -4.3698 -4.3698 -0.9618 -0.9549 -0.9549 -0.9501 -0.4559 -0.4559 -0.0911 -0.0872 -0.0850 -0.0850 -0.0040 -0.0040 0.8042 0.8042 1.2726 1.2779 1.2779 1.2780 2.0818 2.0818 2.0880 2.0920 2.6259 2.6259 6.6569 6.6769 6.6769 6.6845 7.3509 7.3509 9.4274 9.4274 9.5033 9.5033 9.5214 9.5313 11.3346 11.3469 11.3515 11.3515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1818 ( 4161 PWs) bands (ev): -18.1210 -18.1203 -17.7250 -17.7249 -16.8335 -16.8313 -15.4224 -15.4185 -15.4182 -15.4156 -15.3520 -15.3479 -10.1614 -10.1571 -8.3092 -8.3073 -7.4178 -7.4064 -5.2270 -5.2162 -5.0001 -4.9940 -4.5036 -4.4944 -1.1514 -1.1493 -0.9137 -0.9074 -0.5357 -0.5260 0.0917 0.0944 0.1127 0.1190 0.1195 0.1262 0.9392 0.9395 1.0213 1.0231 1.4833 1.4860 1.9987 2.0042 2.0056 2.0108 2.4633 2.4638 5.8342 5.8375 7.4073 7.4177 7.4281 7.4346 9.0481 9.0835 9.4588 9.4624 10.3194 10.3432 11.2548 11.2670 11.4582 11.4718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3636 ( 4152 PWs) bands (ev): -18.1958 -18.1955 -17.4189 -17.4180 -17.0939 -17.0917 -15.4535 -15.4519 -15.3937 -15.3928 -15.3615 -15.3604 -9.6600 -9.6538 -8.9903 -8.9862 -7.2659 -7.2610 -5.0778 -5.0613 -4.8228 -4.8161 -4.7933 -4.7812 -1.3188 -1.3176 -0.8553 -0.8467 -0.7068 -0.6965 0.3318 0.3410 0.3439 0.3459 0.4467 0.4489 0.9102 0.9123 1.2436 1.2437 1.5240 1.5242 1.7607 1.7635 1.9013 1.9045 2.1229 2.1243 5.3382 5.3388 7.5327 7.5597 7.5967 7.6190 9.2273 9.2432 9.4367 9.4443 10.9443 10.9511 11.4501 11.4640 11.4863 11.5046 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1818 ( 4140 PWs) bands (ev): -18.6781 -18.6780 -17.4695 -17.4692 -16.2290 -16.2281 -15.3877 -15.3847 -15.3438 -15.3386 -15.3183 -15.3132 -11.0824 -11.0810 -8.9161 -8.9147 -5.8974 -5.8842 -5.3224 -5.3083 -5.1049 -5.0873 -4.8106 -4.7953 -1.0109 -1.0053 -0.9112 -0.9074 -0.4638 -0.4635 -0.2659 -0.2551 0.3514 0.3598 0.8655 0.8750 1.0042 1.0063 1.0399 1.0486 1.3121 1.3157 1.4264 1.4318 2.1871 2.1911 2.5158 2.5251 5.1453 5.1472 7.3417 7.3634 7.5786 7.6158 8.6956 8.7348 9.0959 9.1160 10.5161 10.5398 11.2314 11.2360 11.4924 11.4981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3636 ( 4150 PWs) bands (ev): -18.4244 -18.4241 -18.0019 -18.0016 -15.7917 -15.7910 -15.3884 -15.3836 -15.3533 -15.3481 -15.3090 -15.3063 -11.7054 -11.7048 -7.7637 -7.7604 -6.6828 -6.6743 -5.3530 -5.3342 -5.2710 -5.2500 -4.5758 -4.5624 -1.0511 -1.0496 -0.9330 -0.9298 -0.2654 -0.2651 -0.0686 -0.0639 0.2079 0.2167 0.7372 0.7446 0.8728 0.8857 0.9755 0.9789 1.2177 1.2214 1.7465 1.7539 2.1430 2.1482 2.4467 2.4511 5.8004 5.8018 6.6859 6.6928 7.8824 7.9244 8.6766 8.7052 9.1929 9.2248 9.8562 9.8893 11.1551 11.1673 11.7765 11.7803 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1818 ( 4151 PWs) bands (ev): -18.4453 -18.4450 -17.5173 -17.5169 -16.6043 -16.6023 -15.4110 -15.4096 -15.3694 -15.3685 -15.3416 -15.3389 -10.5343 -10.5308 -8.7977 -8.7968 -6.4911 -6.4796 -5.3008 -5.2878 -5.0180 -5.0091 -4.7052 -4.6992 -1.1184 -1.1105 -0.9546 -0.9489 -0.3710 -0.3693 -0.2672 -0.2582 0.1789 0.1851 0.6188 0.6235 0.9100 0.9192 1.2263 1.2281 1.3497 1.3590 1.6514 1.6540 2.1161 2.1205 2.5223 2.5302 5.4707 5.4738 6.9387 6.9477 7.8175 7.8557 9.0964 9.1396 9.6149 9.6351 10.3527 10.3591 10.9673 10.9681 11.1515 11.1642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3636 ( 4144 PWs) bands (ev): -18.2911 -18.2906 -17.8137 -17.8133 -16.4389 -16.4379 -15.4266 -15.4225 -15.3649 -15.3620 -15.3301 -15.3290 -10.7982 -10.7966 -8.1784 -8.1752 -6.9927 -6.9829 -5.2402 -5.2235 -4.9945 -4.9803 -4.6996 -4.6834 -1.2017 -1.2008 -1.0692 -1.0662 -0.2216 -0.2189 -0.0689 -0.0665 0.1753 0.1825 0.7035 0.7110 1.0619 1.0634 1.2012 1.2078 1.3752 1.3796 1.4756 1.4832 2.0101 2.0114 2.4421 2.4460 5.6634 5.6648 6.4539 6.4552 8.2400 8.2854 9.1783 9.2091 9.5666 9.5837 10.4057 10.4239 10.8339 10.8501 11.2845 11.2891 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1818 ( 4151 PWs) bands (ev): -18.2655 -18.2649 -17.6150 -17.6141 -16.7641 -16.7616 -15.4218 -15.4195 -15.3988 -15.3978 -15.3468 -15.3433 -10.2750 -10.2701 -8.5942 -8.5893 -6.9811 -6.9697 -5.2550 -5.2439 -5.0136 -5.0064 -4.5853 -4.5761 -1.1444 -1.1399 -0.9720 -0.9677 -0.4251 -0.4159 -0.1212 -0.1183 0.1452 0.1487 0.3877 0.3924 0.8902 0.8950 1.0978 1.0996 1.4812 1.4832 1.8223 1.8261 2.0966 2.0997 2.4714 2.4757 5.7000 5.7065 6.9560 6.9668 7.8620 7.8868 9.0470 9.0830 9.6987 9.7088 10.3122 10.3337 10.7708 10.7773 11.4334 11.4453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3636 ( 4146 PWs) bands (ev): -18.2279 -18.2274 -17.6228 -17.6219 -16.8102 -16.8087 -15.4447 -15.4418 -15.3807 -15.3787 -15.3499 -15.3484 -10.1896 -10.1861 -8.5716 -8.5664 -7.1616 -7.1526 -5.1385 -5.1223 -4.8785 -4.8645 -4.7699 -4.7574 -1.2838 -1.2825 -1.0309 -1.0269 -0.4321 -0.4255 0.1221 0.1246 0.3148 0.3191 0.5689 0.5746 0.9596 0.9616 1.2610 1.2645 1.4372 1.4410 1.6149 1.6162 1.9579 1.9587 2.2873 2.2914 5.4615 5.4660 6.7918 6.7955 8.2889 8.3072 9.0080 9.0316 9.7472 9.7604 10.6458 10.6541 11.0813 11.0921 11.3574 11.3694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5189 ev ! total energy = -255.96141952 Ry Harris-Foulkes estimate = -255.96141952 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.21775952 Ry hartree contribution = 88.77640549 Ry xc contribution = -60.97365102 Ry ewald contribution = -164.54634347 Ry smearing contrib. (-TS) = -0.00007101 Ry convergence has been achieved in 30 iterations Writing output data file SO2.save init_run : 4.24s CPU 2.25s WALL ( 1 calls) electrons : 345.30s CPU 182.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 1.82s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 291.06s CPU 153.37s WALL ( 30 calls) sum_band : 47.10s CPU 25.02s WALL ( 30 calls) v_of_rho : 0.31s CPU 0.15s WALL ( 31 calls) v_h : 0.02s CPU 0.01s WALL ( 31 calls) v_xc : 0.30s CPU 0.14s WALL ( 31 calls) newd : 6.52s CPU 3.65s WALL ( 31 calls) mix_rho : 0.25s CPU 0.13s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.41s WALL ( 1647 calls) cegterg : 282.80s CPU 149.14s WALL ( 810 calls) Called by sum_band: sum_band:bec : 10.41s CPU 5.33s WALL ( 810 calls) addusdens : 2.07s CPU 1.34s WALL ( 30 calls) Called by *egterg: h_psi : 179.28s CPU 94.99s WALL ( 2869 calls) s_psi : 12.95s CPU 6.65s WALL ( 2869 calls) g_psi : 0.20s CPU 0.14s WALL ( 2032 calls) cdiaghg : 66.93s CPU 35.22s WALL ( 2842 calls) cegterg:over : 9.99s CPU 5.20s WALL ( 2032 calls) cegterg:upda : 6.54s CPU 3.40s WALL ( 2032 calls) cegterg:last : 2.85s CPU 1.59s WALL ( 866 calls) cdiaghg:chol : 3.80s CPU 1.98s WALL ( 2842 calls) cdiaghg:inve : 2.19s CPU 1.19s WALL ( 2842 calls) cdiaghg:para : 4.11s CPU 2.14s WALL ( 5684 calls) Called by h_psi: h_psi:vloc : 150.32s CPU 80.07s WALL ( 2869 calls) h_psi:vnl : 28.56s CPU 14.71s WALL ( 2869 calls) add_vuspsi : 16.74s CPU 8.53s WALL ( 2869 calls) General routines calbec : 15.88s CPU 8.31s WALL ( 3679 calls) fft : 0.92s CPU 0.48s WALL ( 945 calls) ffts : 0.09s CPU 0.07s WALL ( 244 calls) fftw : 168.15s CPU 89.47s WALL ( 671832 calls) interpolate : 0.28s CPU 0.15s WALL ( 244 calls) Parallel routines fft_scatter : 74.46s CPU 39.29s WALL ( 673021 calls) PWSCF : 5m52.51s CPU 3m 9.10s WALL This run was terminated on: 4:41:47 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=