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 45 26 7 1697 744 113 Max 46 27 8 1704 761 118 Sum 1639 955 271 61225 27121 4157 bravais-lattice index = 14 lattice parameter (alat) = 8.5699 a.u. unit-cell volume = 621.4015 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.569907 celldm(2)= 1.000000 celldm(3)= 1.140022 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 1.140022 ) 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 0.877176 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3800074 ) 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 ) ( -0.3800074 ) 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 ) ( 0.3800074 ) 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 ) ( -0.3800074 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1754352), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3508704), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1754352), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3508704), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1754352), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3508704), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1754352), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3508704), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1754352), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3508704), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1754352), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3508704), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1754352), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3508704), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1754352), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3508704), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1754352), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3508704), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1754352), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3508704), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1754352), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3508704), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1754352), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3508704), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 61225 G-vectors FFT dimensions: ( 50, 50, 60) Smooth grid: 27121 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 192, 58) NL pseudopotentials 0.27 Mb ( 96, 186) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1699) G-vector shells 0.01 Mb ( 817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 192, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 14.0 secs total energy = -228.68010344 Ry Harris-Foulkes estimate = -230.18926260 Ry estimated scf accuracy < 2.16687717 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.0 secs total energy = -229.26124169 Ry Harris-Foulkes estimate = -230.05352718 Ry estimated scf accuracy < 1.56950019 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 1.0 total cpu time spent up to now is 26.6 secs total energy = -229.28038531 Ry Harris-Foulkes estimate = -229.40302856 Ry estimated scf accuracy < 0.18332834 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.7 total cpu time spent up to now is 34.7 secs total energy = -229.57260425 Ry Harris-Foulkes estimate = -229.74442650 Ry estimated scf accuracy < 0.53168768 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 39.1 secs total energy = -229.48534821 Ry Harris-Foulkes estimate = -229.58895949 Ry estimated scf accuracy < 0.19716176 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -229.57480876 Ry Harris-Foulkes estimate = -229.59106198 Ry estimated scf accuracy < 0.03435167 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 1.8 total cpu time spent up to now is 51.9 secs total energy = -229.57776763 Ry Harris-Foulkes estimate = -229.57753004 Ry estimated scf accuracy < 0.00466601 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 5.0 total cpu time spent up to now is 60.2 secs total energy = -229.58101241 Ry Harris-Foulkes estimate = -229.58076171 Ry estimated scf accuracy < 0.00025583 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 3.8 total cpu time spent up to now is 66.1 secs total energy = -229.58208890 Ry Harris-Foulkes estimate = -229.58105535 Ry estimated scf accuracy < 0.00091075 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 4.1 total cpu time spent up to now is 74.9 secs total energy = -229.58349818 Ry Harris-Foulkes estimate = -229.58265874 Ry estimated scf accuracy < 0.00644146 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 78.8 secs total energy = -229.58456633 Ry Harris-Foulkes estimate = -229.58352137 Ry estimated scf accuracy < 0.00831208 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.7 secs total energy = -229.58517601 Ry Harris-Foulkes estimate = -229.58472083 Ry estimated scf accuracy < 0.01323580 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -229.58342955 Ry Harris-Foulkes estimate = -229.58517957 Ry estimated scf accuracy < 0.01422615 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 3.1 total cpu time spent up to now is 96.4 secs total energy = -229.58420722 Ry Harris-Foulkes estimate = -229.58350638 Ry estimated scf accuracy < 0.00972269 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 101.1 secs total energy = -229.58826616 Ry Harris-Foulkes estimate = -229.58421885 Ry estimated scf accuracy < 0.01121566 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 4.4 total cpu time spent up to now is 109.9 secs total energy = -229.57585406 Ry Harris-Foulkes estimate = -229.58895729 Ry estimated scf accuracy < 0.02719967 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 4.2 total cpu time spent up to now is 119.3 secs total energy = -229.58072378 Ry Harris-Foulkes estimate = -229.58070338 Ry estimated scf accuracy < 0.00002312 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.2 total cpu time spent up to now is 123.3 secs total energy = -229.58071914 Ry Harris-Foulkes estimate = -229.58072665 Ry estimated scf accuracy < 0.00007314 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 127.2 secs total energy = -229.58072215 Ry Harris-Foulkes estimate = -229.58071978 Ry estimated scf accuracy < 0.00005864 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 131.1 secs total energy = -229.58071251 Ry Harris-Foulkes estimate = -229.58072273 Ry estimated scf accuracy < 0.00007160 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 135.4 secs total energy = -229.58071018 Ry Harris-Foulkes estimate = -229.58071312 Ry estimated scf accuracy < 0.00005075 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -229.58070421 Ry Harris-Foulkes estimate = -229.58071025 Ry estimated scf accuracy < 0.00004464 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 144.5 secs total energy = -229.58068644 Ry Harris-Foulkes estimate = -229.58070451 Ry estimated scf accuracy < 0.00003044 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 3.1 total cpu time spent up to now is 152.4 secs total energy = -229.58069686 Ry Harris-Foulkes estimate = -229.58069772 Ry estimated scf accuracy < 0.00000382 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 1.1 total cpu time spent up to now is 157.0 secs total energy = -229.58069705 Ry Harris-Foulkes estimate = -229.58069692 Ry estimated scf accuracy < 0.00000204 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.6 secs total energy = -229.58069663 Ry Harris-Foulkes estimate = -229.58069707 Ry estimated scf accuracy < 0.00000233 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 166.2 secs total energy = -229.58069687 Ry Harris-Foulkes estimate = -229.58069668 Ry estimated scf accuracy < 0.00000128 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 170.9 secs total energy = -229.58069744 Ry Harris-Foulkes estimate = -229.58069689 Ry estimated scf accuracy < 0.00000168 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 175.4 secs total energy = -229.58069558 Ry Harris-Foulkes estimate = -229.58069746 Ry estimated scf accuracy < 0.00000285 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 183.6 secs total energy = -229.58069689 Ry Harris-Foulkes estimate = -229.58069693 Ry estimated scf accuracy < 0.00000115 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 188.2 secs total energy = -229.58069692 Ry Harris-Foulkes estimate = -229.58069689 Ry estimated scf accuracy < 0.00000108 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 192.8 secs total energy = -229.58069662 Ry Harris-Foulkes estimate = -229.58069692 Ry estimated scf accuracy < 0.00000113 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 197.4 secs total energy = -229.58069651 Ry Harris-Foulkes estimate = -229.58069665 Ry estimated scf accuracy < 0.00000040 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 203.0 secs total energy = -229.58069656 Ry Harris-Foulkes estimate = -229.58069657 Ry estimated scf accuracy < 0.00000005 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 210.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3393 PWs) bands (ev): -14.9089 -14.9089 -13.0516 -13.0516 -13.0514 -13.0514 -12.4939 -12.4939 -12.4875 -12.4875 -11.9815 -11.9815 -2.6878 -2.6878 -2.6870 -2.6870 -0.7128 -0.7128 -0.6422 -0.6422 -0.0297 -0.0297 -0.0237 -0.0237 1.7604 1.7604 1.7656 1.7656 1.9901 1.9901 2.6336 2.6336 3.0179 3.0179 3.0183 3.0183 3.2931 3.2931 3.9184 3.9184 3.9396 3.9396 4.0799 4.0799 4.7667 4.7667 4.7718 4.7718 11.0017 11.0017 13.7202 13.7202 13.7240 13.7240 15.7952 15.7952 15.7986 15.7986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1754 ( 3387 PWs) bands (ev): -14.8071 -14.8071 -13.5525 -13.5525 -12.6716 -12.6713 -12.5044 -12.5003 -12.4268 -12.4196 -12.0305 -12.0274 -3.2288 -3.2282 -1.9679 -1.9667 -0.7875 -0.7815 -0.5705 -0.5676 -0.1843 -0.1783 0.2367 0.2426 1.4533 1.4564 1.9848 1.9889 2.1140 2.1198 2.7074 2.7099 2.7964 2.7965 2.9636 2.9669 3.4000 3.4010 3.7852 3.7902 3.8505 3.8681 3.9345 3.9485 4.6722 4.6740 4.7529 4.7584 11.4537 11.4538 13.5133 13.5187 14.0939 14.0962 14.8730 14.8734 15.5352 15.5356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3509 ( 3388 PWs) bands (ev): -14.5148 -14.5147 -14.0729 -14.0728 -12.4961 -12.4927 -12.4715 -12.4697 -12.3030 -12.2960 -12.1539 -12.1483 -3.5026 -3.5023 -1.2751 -1.2736 -0.8535 -0.8517 -0.5743 -0.5720 -0.3955 -0.3897 0.5764 0.5799 1.6768 1.6769 2.0302 2.0320 2.0460 2.0496 2.4490 2.4506 2.5389 2.5393 2.9378 2.9401 3.3213 3.3242 3.6533 3.6679 3.9491 3.9546 3.9625 3.9681 4.4184 4.4209 4.6330 4.6333 12.4862 12.4864 13.5266 13.5276 14.1204 14.1266 14.3927 14.3969 14.7837 14.7867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3398 PWs) bands (ev): -14.8230 -14.8229 -13.1016 -13.1005 -13.0513 -13.0485 -12.5124 -12.5071 -12.5057 -12.5001 -12.0380 -12.0357 -2.7830 -2.7814 -2.6210 -2.6202 -0.6274 -0.6264 -0.5866 -0.5837 -0.1814 -0.1810 0.0838 0.0879 1.5990 1.6082 1.8208 1.8230 1.9609 1.9671 2.6964 2.7040 3.0555 3.0629 3.2120 3.2147 3.4163 3.4246 3.6078 3.6083 3.9009 3.9124 4.0991 4.1105 4.7718 4.7748 4.7966 4.7993 11.4020 11.4022 13.8627 13.8649 13.9152 13.9168 15.3160 15.3252 15.3769 15.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1754 ( 3395 PWs) bands (ev): -14.7249 -14.7248 -13.5275 -13.5270 -12.7419 -12.7391 -12.5325 -12.5275 -12.4391 -12.4328 -12.0824 -12.0791 -3.1758 -3.1748 -2.0699 -2.0678 -0.7006 -0.6979 -0.5837 -0.5812 -0.1559 -0.1530 0.2778 0.2817 1.4108 1.4152 1.9506 1.9558 2.1317 2.1324 2.5738 2.5822 2.9288 2.9343 3.1716 3.1753 3.3244 3.3315 3.5794 3.5820 3.9265 3.9440 4.0104 4.0270 4.6371 4.6391 4.7910 4.7981 11.7877 11.7880 13.6485 13.6545 14.2402 14.2453 14.8460 14.8520 15.3848 15.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3509 ( 3387 PWs) bands (ev): -14.4441 -14.4439 -14.0167 -14.0164 -12.5244 -12.5222 -12.5129 -12.5110 -12.3737 -12.3692 -12.2007 -12.1970 -3.4028 -3.4023 -1.4690 -1.4647 -0.9462 -0.9411 -0.4710 -0.4659 -0.2242 -0.2203 0.6239 0.6272 1.5292 1.5304 1.9667 1.9710 2.1057 2.1101 2.3352 2.3404 2.5682 2.5734 3.1053 3.1083 3.3993 3.4013 3.7012 3.7158 3.8633 3.8709 4.0259 4.0296 4.3866 4.3895 4.6445 4.6470 12.6842 12.6845 13.6284 13.6292 14.0903 14.0992 14.5939 14.5959 14.9139 14.9194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3378 PWs) bands (ev): -14.5801 -14.5799 -13.3046 -13.3030 -13.0506 -13.0470 -12.5330 -12.5282 -12.5056 -12.4986 -12.1668 -12.1626 -2.9684 -2.9668 -2.4611 -2.4600 -0.5440 -0.5400 -0.4909 -0.4873 -0.4266 -0.4246 0.4760 0.4792 1.3703 1.3805 1.8103 1.8202 1.9986 2.0008 2.8040 2.8135 2.8427 2.8526 3.1788 3.1865 3.4439 3.4462 3.7325 3.7413 3.8553 3.8643 4.2465 4.2581 4.7621 4.7671 4.8548 4.8594 12.3213 12.3223 14.1396 14.1452 14.1885 14.1924 14.6812 14.6884 14.8395 14.8410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1754 ( 3382 PWs) bands (ev): -14.4973 -14.4969 -13.4800 -13.4792 -12.9636 -12.9601 -12.5704 -12.5638 -12.4750 -12.4715 -12.1809 -12.1777 -3.0596 -3.0577 -2.2311 -2.2291 -0.7901 -0.7859 -0.5138 -0.5107 -0.0750 -0.0736 0.5746 0.5767 1.4643 1.4691 1.8637 1.8663 1.9491 1.9512 2.3459 2.3482 2.8848 2.8950 3.3296 3.3346 3.4498 3.4511 3.6679 3.6726 3.8579 3.8748 4.1886 4.2033 4.5926 4.5944 4.8397 4.8487 12.5722 12.5735 13.9711 13.9789 14.4707 14.4799 14.7344 14.7382 15.1580 15.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3509 ( 3392 PWs) bands (ev): -14.2641 -14.2634 -13.8506 -13.8500 -12.7559 -12.7534 -12.5791 -12.5759 -12.4960 -12.4950 -12.2651 -12.2636 -3.1316 -3.1303 -1.8054 -1.8015 -1.1122 -1.1089 -0.3035 -0.3001 0.0887 0.0902 0.6250 0.6272 1.4263 1.4291 1.7098 1.7123 2.0958 2.0981 2.2002 2.2041 2.8703 2.8793 3.3267 3.3280 3.5266 3.5321 3.6969 3.7033 3.8510 3.8536 4.0010 4.0048 4.3549 4.3595 4.6973 4.7000 13.1682 13.1701 13.9981 14.0004 14.2662 14.2755 14.7030 14.7054 15.2698 15.2711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3382 PWs) bands (ev): -14.2490 -14.2486 -13.6386 -13.6377 -13.0529 -13.0513 -12.5292 -12.5275 -12.4389 -12.4324 -12.3130 -12.3075 -3.0980 -3.0974 -2.3372 -2.3366 -0.5626 -0.5613 -0.4648 -0.4645 -0.4346 -0.4327 0.9279 0.9289 1.2552 1.2619 1.6450 1.6537 1.9351 1.9392 2.4984 2.5024 2.9227 2.9280 3.0715 3.0741 3.5061 3.5083 3.8217 3.8269 4.0327 4.0333 4.4897 4.4974 4.6765 4.6822 4.8932 4.8955 13.2391 13.2417 13.8226 13.8261 14.0285 14.0319 14.6694 14.6796 14.8095 14.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1754 ( 3382 PWs) bands (ev): -14.2009 -14.2001 -13.5942 -13.5931 -13.1004 -13.0970 -12.5640 -12.5600 -12.5219 -12.5178 -12.2801 -12.2761 -2.9935 -2.9915 -2.2661 -2.2654 -0.8956 -0.8914 -0.4432 -0.4406 -0.0240 -0.0223 0.8483 0.8502 1.4054 1.4124 1.5552 1.5590 1.9660 1.9735 2.2435 2.2477 2.9839 2.9886 3.2630 3.2713 3.6053 3.6067 3.6709 3.6860 4.0166 4.0198 4.3015 4.3133 4.5222 4.5225 4.8665 4.8745 13.3765 13.3794 14.0116 14.0190 14.2325 14.2351 14.5694 14.5786 15.1409 15.1490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3509 ( 3374 PWs) bands (ev): -14.0802 -14.0794 -13.6238 -13.6229 -13.0941 -13.0921 -12.6620 -12.6606 -12.5397 -12.5366 -12.3234 -12.3212 -2.8178 -2.8161 -2.0726 -2.0714 -1.2078 -1.2055 -0.1986 -0.1958 0.2484 0.2495 0.4250 0.4270 1.4843 1.4861 1.5328 1.5377 1.9820 1.9876 2.4838 2.4842 3.0301 3.0350 3.3648 3.3676 3.5568 3.5616 3.6971 3.7057 3.8331 3.8381 3.9272 3.9410 4.3665 4.3704 4.7897 4.7921 13.7585 13.7619 14.2377 14.2442 14.4735 14.4778 14.6415 14.6464 15.4252 15.4270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3377 PWs) bands (ev): -14.6580 -14.6579 -13.2085 -13.2079 -13.0765 -13.0723 -12.5208 -12.5205 -12.5144 -12.5144 -12.1269 -12.1235 -2.9241 -2.9223 -2.4895 -2.4888 -0.6549 -0.6535 -0.5333 -0.5304 -0.2617 -0.2603 0.3329 0.3374 1.4925 1.5046 1.7706 1.7781 2.0061 2.0076 2.7467 2.7557 2.9437 2.9461 3.2612 3.2644 3.4293 3.4322 3.6106 3.6184 3.8704 3.8831 4.1964 4.2088 4.7691 4.7727 4.8434 4.8464 12.0474 12.0476 14.0729 14.0770 14.1889 14.1897 14.7524 14.7579 15.1663 15.1698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1754 ( 3384 PWs) bands (ev): -14.5668 -14.5666 -13.5085 -13.5079 -12.8604 -12.8570 -12.5761 -12.5706 -12.4445 -12.4393 -12.1797 -12.1759 -3.0977 -3.0966 -2.1447 -2.1432 -0.8129 -0.8089 -0.4928 -0.4893 -0.0682 -0.0670 0.3709 0.3746 1.3091 1.3172 1.8932 1.9013 2.1706 2.1715 2.5072 2.5111 2.8650 2.8730 3.2887 3.2928 3.4700 3.4770 3.6257 3.6342 3.8706 3.8860 4.0823 4.0950 4.6293 4.6326 4.7811 4.7890 12.3655 12.3660 13.8336 13.8409 14.2637 14.2703 14.8577 14.8634 15.1969 15.2018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3509 ( 3383 PWs) bands (ev): -14.3117 -14.3112 -13.9173 -13.9169 -12.6382 -12.6352 -12.5738 -12.5702 -12.4511 -12.4498 -12.2815 -12.2797 -3.2158 -3.2151 -1.6526 -1.6497 -1.1305 -1.1256 -0.3177 -0.3139 -0.0071 -0.0047 0.5782 0.5807 1.4039 1.4084 1.8206 1.8255 2.0441 2.0496 2.3114 2.3164 2.7679 2.7745 3.3292 3.3323 3.5283 3.5348 3.7393 3.7479 3.8502 3.8558 3.9809 3.9845 4.3446 4.3510 4.6345 4.6359 13.0867 13.0880 13.7556 13.7575 14.1228 14.1313 14.7027 14.7081 15.2374 15.2413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3381 PWs) bands (ev): -14.3605 -14.3603 -13.4701 -13.4688 -13.1217 -13.1185 -12.5169 -12.5135 -12.4816 -12.4762 -12.2536 -12.2496 -3.0811 -3.0798 -2.2800 -2.2789 -0.9060 -0.9053 -0.4703 -0.4688 -0.1928 -0.1912 0.7994 0.8017 1.4044 1.4140 1.6670 1.6768 2.0226 2.0256 2.4617 2.4662 2.7963 2.8039 3.1716 3.1751 3.4757 3.4778 3.8589 3.8655 3.9573 3.9597 4.4135 4.4224 4.7288 4.7336 4.8840 4.8874 12.9075 12.9090 14.0533 14.0568 14.2026 14.2047 14.4857 14.4901 14.9528 14.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1754 ( 3380 PWs) bands (ev): -14.2938 -14.2932 -13.5161 -13.5151 -13.0957 -13.0919 -12.5820 -12.5759 -12.4848 -12.4828 -12.2692 -12.2661 -3.0109 -3.0091 -2.1801 -2.1792 -1.0229 -1.0193 -0.4414 -0.4393 -0.0133 -0.0115 0.7561 0.7592 1.4422 1.4481 1.7252 1.7307 1.9288 1.9311 2.2836 2.2849 2.9338 2.9427 3.1893 3.1930 3.6127 3.6139 3.7723 3.7823 3.9383 3.9444 4.2553 4.2667 4.5846 4.5869 4.8140 4.8227 13.1112 13.1127 14.0693 14.0779 14.3008 14.3077 14.5952 14.5975 15.2239 15.2295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3509 ( 3386 PWs) bands (ev): -14.1210 -14.1201 -13.7148 -13.7138 -12.9587 -12.9565 -12.6247 -12.6209 -12.5394 -12.5379 -12.3420 -12.3405 -2.8932 -2.8917 -1.9263 -1.9241 -1.2752 -1.2722 -0.2215 -0.2190 0.1569 0.1582 0.4872 0.4891 1.4487 1.4539 1.6116 1.6158 2.0864 2.0881 2.3295 2.3319 2.9781 2.9863 3.4019 3.4076 3.5179 3.5238 3.7760 3.7824 3.8850 3.8896 3.9459 3.9534 4.3701 4.3755 4.6766 4.6784 13.5797 13.5824 14.1895 14.1943 14.3072 14.3142 14.6966 14.6997 15.4550 15.4554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3398 PWs) bands (ev): -14.0999 -14.0993 -13.7300 -13.7288 -13.1400 -13.1387 -12.5087 -12.5074 -12.3926 -12.3913 -12.3689 -12.3686 -3.1456 -3.1448 -2.1717 -2.1705 -1.0208 -1.0205 -0.4146 -0.4144 -0.1763 -0.1748 1.0822 1.0832 1.3565 1.3612 1.6246 1.6307 1.7940 1.7977 2.4868 2.4906 2.8721 2.8728 2.9909 2.9938 3.4624 3.4627 3.9211 3.9223 4.0847 4.0851 4.6083 4.6096 4.6306 4.6321 4.8918 4.8936 13.4440 13.4489 13.6658 13.6671 14.1133 14.1176 14.6965 14.6979 14.8178 14.8204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1754 ( 3385 PWs) bands (ev): -14.0669 -14.0659 -13.6783 -13.6768 -13.1385 -13.1354 -12.5690 -12.5660 -12.4881 -12.4823 -12.3497 -12.3458 -2.9948 -2.9932 -2.1139 -2.1120 -1.1335 -1.1298 -0.4180 -0.4164 0.0219 0.0233 0.8112 0.8145 1.3482 1.3545 1.6602 1.6664 1.9237 1.9328 2.4543 2.4573 2.8452 2.8500 3.1415 3.1460 3.6012 3.6071 3.7958 3.7975 4.0946 4.1004 4.3855 4.3913 4.4806 4.4832 4.8213 4.8273 13.5727 13.5765 13.9008 13.9059 14.1094 14.1139 14.7032 14.7111 15.0662 15.0717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3509 ( 3366 PWs) bands (ev): -14.0085 -14.0077 -13.5680 -13.5664 -13.1658 -13.1630 -12.6734 -12.6710 -12.5571 -12.5535 -12.3859 -12.3837 -2.6819 -2.6800 -2.0560 -2.0537 -1.3482 -1.3455 -0.1698 -0.1682 0.1279 0.1289 0.3701 0.3725 1.4725 1.4783 1.6527 1.6576 1.9961 2.0039 2.6597 2.6621 2.8786 2.8823 3.3122 3.3154 3.5945 3.5976 3.7561 3.7628 3.8617 3.8732 4.0296 4.0335 4.3340 4.3367 4.7284 4.7311 13.9332 13.9351 14.1893 14.1931 14.4158 14.4215 14.7039 14.7073 15.2195 15.2241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3369 PWs) bands (ev): -14.0507 -14.0501 -13.6958 -13.6945 -13.2494 -13.2477 -12.4724 -12.4701 -12.4356 -12.4340 -12.3494 -12.3468 -3.1724 -3.1717 -1.9331 -1.9323 -1.3790 -1.3789 -0.3571 -0.3568 -0.1564 -0.1550 1.1816 1.1819 1.5498 1.5607 1.5747 1.5820 1.7208 1.7237 2.5735 2.5764 2.6525 2.6575 2.9628 2.9641 3.4205 3.4221 4.0446 4.0450 4.0640 4.0652 4.5956 4.6019 4.6885 4.6930 4.8789 4.8810 13.3571 13.3593 13.6885 13.6892 14.2869 14.2889 14.6533 14.6566 15.0381 15.0437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1754 ( 3382 PWs) bands (ev): -14.0240 -14.0229 -13.6458 -13.6443 -13.2233 -13.2202 -12.5555 -12.5517 -12.4655 -12.4638 -12.3872 -12.3851 -2.9963 -2.9952 -1.9059 -1.9046 -1.4169 -1.4145 -0.3929 -0.3919 -0.0016 -0.0001 0.8617 0.8666 1.4186 1.4230 1.7114 1.7184 1.8753 1.8830 2.5543 2.5555 2.8083 2.8123 2.9296 2.9323 3.6265 3.6283 3.8900 3.8912 4.1127 4.1193 4.3953 4.4005 4.5587 4.5640 4.7423 4.7476 13.5127 13.5152 13.9389 13.9421 14.1497 14.1557 14.8109 14.8148 15.1921 15.1976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3509 ( 3363 PWs) bands (ev): -13.9781 -13.9772 -13.5418 -13.5400 -13.1894 -13.1865 -12.6486 -12.6450 -12.5768 -12.5739 -12.4408 -12.4395 -2.5962 -2.5946 -1.9761 -1.9740 -1.5104 -1.5083 -0.1681 -0.1672 0.0485 0.0489 0.3494 0.3516 1.5035 1.5055 1.7459 1.7518 2.0258 2.0325 2.6322 2.6336 2.9397 2.9448 3.1098 3.1119 3.6877 3.6913 3.8032 3.8088 3.8631 3.8668 4.1583 4.1612 4.3733 4.3760 4.5789 4.5807 13.9383 13.9422 14.2049 14.2107 14.3686 14.3740 14.7498 14.7530 15.2718 15.2757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1754 ( 3395 PWs) bands (ev): -14.7239 -14.7238 -13.5363 -13.5356 -12.7250 -12.7224 -12.5363 -12.5319 -12.4315 -12.4244 -12.0963 -12.0924 -3.1795 -3.1790 -2.0467 -2.0449 -0.7319 -0.7294 -0.5450 -0.5443 -0.1203 -0.1165 0.1975 0.2027 1.3271 1.3343 1.9410 1.9487 2.1998 2.2026 2.5957 2.6003 3.0076 3.0106 3.1171 3.1231 3.3894 3.3982 3.6349 3.6381 3.8705 3.8778 3.9741 3.9753 4.6592 4.6623 4.7487 4.7555 11.8051 11.8052 13.6194 13.6258 14.1925 14.1962 14.8139 14.8177 15.3164 15.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3509 ( 3387 PWs) bands (ev): -14.4416 -14.4415 -14.0214 -14.0211 -12.5304 -12.5265 -12.5045 -12.5015 -12.3521 -12.3458 -12.2258 -12.2204 -3.4037 -3.4034 -1.4333 -1.4304 -0.9831 -0.9786 -0.4389 -0.4341 -0.2369 -0.2315 0.5830 0.5862 1.5185 1.5228 1.9092 1.9160 2.0859 2.0872 2.4587 2.4610 2.5714 2.5724 3.1093 3.1125 3.4528 3.4553 3.6684 3.6826 3.8835 3.8875 3.9909 3.9976 4.3832 4.3878 4.6268 4.6277 12.7228 12.7235 13.5702 13.5705 14.0204 14.0287 14.6431 14.6479 14.9050 14.9131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1754 ( 3382 PWs) bands (ev): -14.4889 -14.4887 -13.5435 -13.5428 -12.8658 -12.8627 -12.5956 -12.5911 -12.4196 -12.4134 -12.2573 -12.2514 -3.0813 -3.0809 -2.1338 -2.1332 -0.8299 -0.8249 -0.4253 -0.4222 -0.0670 -0.0647 0.3297 0.3345 1.1474 1.1577 1.8644 1.8769 2.2879 2.2897 2.5667 2.5694 2.8783 2.8876 3.3650 3.3698 3.4133 3.4218 3.7792 3.7871 3.7907 3.7929 4.0864 4.0908 4.6146 4.6195 4.7662 4.7697 12.6538 12.6548 13.8186 13.8242 14.0606 14.0679 14.8312 14.8375 15.0950 15.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3509 ( 3392 PWs) bands (ev): -14.2460 -14.2455 -13.8872 -13.8869 -12.6834 -12.6808 -12.6127 -12.6085 -12.4609 -12.4589 -12.3223 -12.3217 -3.1406 -3.1403 -1.6963 -1.6961 -1.1794 -1.1748 -0.2458 -0.2415 0.0544 0.0569 0.4533 0.4550 1.3508 1.3600 1.7391 1.7478 2.0378 2.0462 2.4698 2.4771 2.8143 2.8215 3.3943 3.3971 3.5812 3.5952 3.7521 3.7649 3.8374 3.8464 3.9862 3.9944 4.1984 4.2076 4.6951 4.6968 13.3656 13.3672 13.6419 13.6451 14.1286 14.1364 14.7226 14.7297 15.3712 15.3750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1754 ( 3382 PWs) bands (ev): -14.1811 -14.1808 -13.6667 -13.6664 -13.0179 -13.0146 -12.6026 -12.5992 -12.4362 -12.4296 -12.3590 -12.3547 -3.0125 -3.0111 -2.1936 -2.1921 -0.9178 -0.9130 -0.3970 -0.3941 -0.0528 -0.0511 0.6533 0.6565 1.1776 1.1880 1.7382 1.7492 2.0631 2.0724 2.4854 2.4900 2.8694 2.8764 3.3425 3.3447 3.4694 3.4761 3.7309 3.7329 4.0485 4.0575 4.3261 4.3285 4.4577 4.4640 4.8485 4.8530 13.5291 13.5314 13.7092 13.7149 14.0939 14.0971 14.6353 14.6401 15.0929 15.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3509 ( 3374 PWs) bands (ev): -14.0569 -14.0563 -13.6888 -13.6884 -13.0189 -13.0165 -12.6874 -12.6848 -12.5227 -12.5186 -12.3503 -12.3482 -2.8382 -2.8371 -1.9922 -1.9903 -1.2439 -1.2406 -0.1547 -0.1526 0.1416 0.1429 0.3973 0.3988 1.3961 1.4057 1.5931 1.5981 2.0082 2.0204 2.6222 2.6272 2.9313 2.9349 3.4540 3.4630 3.5257 3.5273 3.6897 3.6967 3.8752 3.8884 3.9825 3.9895 4.2348 4.2369 4.8005 4.8028 13.8306 13.8358 14.0370 14.0406 14.4296 14.4311 14.6373 14.6380 15.2274 15.2294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1754 ( 3380 PWs) bands (ev): -14.2839 -14.2836 -13.5729 -13.5723 -13.0251 -13.0215 -12.6048 -12.6003 -12.4244 -12.4216 -12.3310 -12.3275 -3.0244 -3.0231 -2.1180 -2.1171 -1.0429 -1.0395 -0.4298 -0.4274 -0.0069 -0.0048 0.6271 0.6313 1.2374 1.2465 1.8070 1.8173 2.0480 2.0532 2.4966 2.5000 2.8316 2.8408 3.2283 3.2319 3.5586 3.5621 3.8089 3.8132 3.9628 3.9729 4.2312 4.2372 4.5619 4.5673 4.7947 4.7994 13.1707 13.1728 13.9168 13.9227 14.1367 14.1432 14.6271 14.6328 15.1747 15.1793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3509 ( 3386 PWs) bands (ev): -14.1046 -14.1037 -13.7527 -13.7519 -12.9074 -12.9049 -12.6526 -12.6484 -12.5142 -12.5111 -12.3707 -12.3696 -2.9048 -2.9037 -1.8521 -1.8506 -1.3189 -1.3150 -0.1982 -0.1956 0.1147 0.1159 0.4355 0.4371 1.3989 1.4060 1.6391 1.6438 2.0677 2.0785 2.4561 2.4595 2.9398 2.9461 3.4011 3.4058 3.5539 3.5577 3.8046 3.8065 3.8698 3.8755 4.0619 4.0658 4.1944 4.2017 4.6968 4.6989 13.6835 13.6877 13.9393 13.9440 14.3104 14.3159 14.6795 14.6842 15.3588 15.3634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1354 ev ! total energy = -229.58069658 Ry Harris-Foulkes estimate = -229.58069658 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.92447720 Ry hartree contribution = 61.80908516 Ry xc contribution = -64.65374601 Ry ewald contribution = -163.81155852 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 35 iterations Writing output data file SiO2.save init_run : 4.57s CPU 2.41s WALL ( 1 calls) electrons : 392.96s CPU 206.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 2.01s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 320.92s CPU 168.23s WALL ( 35 calls) sum_band : 64.22s CPU 33.93s WALL ( 35 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 36 calls) v_h : 0.03s CPU 0.01s WALL ( 36 calls) v_xc : 0.25s CPU 0.14s WALL ( 36 calls) newd : 7.14s CPU 3.92s WALL ( 36 calls) mix_rho : 0.24s CPU 0.14s WALL ( 35 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.40s WALL ( 2272 calls) cegterg : 311.59s CPU 163.52s WALL ( 1120 calls) Called by sum_band: sum_band:bec : 14.33s CPU 7.18s WALL ( 1120 calls) addusdens : 2.13s CPU 1.38s WALL ( 35 calls) Called by *egterg: h_psi : 205.95s CPU 109.09s WALL ( 3560 calls) s_psi : 13.58s CPU 7.01s WALL ( 3560 calls) g_psi : 0.23s CPU 0.13s WALL ( 2408 calls) cdiaghg : 71.22s CPU 36.49s WALL ( 3528 calls) cegterg:over : 9.14s CPU 4.66s WALL ( 2408 calls) cegterg:upda : 5.48s CPU 2.97s WALL ( 2408 calls) cegterg:last : 2.38s CPU 1.37s WALL ( 1154 calls) cdiaghg:chol : 3.93s CPU 2.05s WALL ( 3528 calls) cdiaghg:inve : 2.43s CPU 1.22s WALL ( 3528 calls) cdiaghg:para : 4.16s CPU 2.14s WALL ( 7056 calls) Called by h_psi: h_psi:vloc : 173.67s CPU 92.46s WALL ( 3560 calls) h_psi:vnl : 31.98s CPU 16.46s WALL ( 3560 calls) add_vuspsi : 19.04s CPU 9.64s WALL ( 3560 calls) General routines calbec : 17.84s CPU 9.38s WALL ( 4680 calls) fft : 0.84s CPU 0.44s WALL ( 1100 calls) ffts : 0.12s CPU 0.08s WALL ( 284 calls) fftw : 203.64s CPU 108.37s WALL ( 809420 calls) interpolate : 0.31s CPU 0.16s WALL ( 284 calls) Parallel routines fft_scatter : 97.65s CPU 51.95s WALL ( 810804 calls) PWSCF : 6m40.54s CPU 3m33.94s WALL This run was terminated on: 4:42:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=