Program PWSCF v.5.1.1 starts on 1Aug2015 at 1:15:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 24 7 1629 712 109 Max 42 25 8 1636 732 115 Sum 1981 1159 337 78299 34695 5377 bravais-lattice index = 14 lattice parameter (alat) = 9.4420 a.u. unit-cell volume = 795.7890 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.442016 celldm(2)= 1.000000 celldm(3)= 1.091624 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 1.091624 ) 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 0.916066 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 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 ) ( 0.3638747 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3638747 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3638747 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3638747 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3638747 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3638747 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3638747 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3638747 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 21 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 0.1832132), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3664265), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1832132), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3664265), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1832132), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3664265), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1832132), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3664265), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1832132), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3664265), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1832132), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3664265), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1832132), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3664265), wk = 0.0222222 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 = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 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 = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 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 Dense grid: 78299 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 34695 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 192, 58) NL pseudopotentials 0.18 Mb ( 96, 126) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1633) G-vector shells 0.01 Mb ( 771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 192, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 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 60.6 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 72.5 secs total energy = -225.72646045 Ry Harris-Foulkes estimate = -226.74418815 Ry estimated scf accuracy < 2.54633610 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 2.7 total cpu time spent up to now is 77.8 secs total energy = -225.67998255 Ry Harris-Foulkes estimate = -225.94133056 Ry estimated scf accuracy < 0.50284641 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.2 total cpu time spent up to now is 87.0 secs total energy = -225.96835357 Ry Harris-Foulkes estimate = -226.15991730 Ry estimated scf accuracy < 0.33004307 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 3.4 total cpu time spent up to now is 92.3 secs total energy = -226.03091810 Ry Harris-Foulkes estimate = -226.02767959 Ry estimated scf accuracy < 0.02372588 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 4.3 total cpu time spent up to now is 102.0 secs total energy = -226.07107551 Ry Harris-Foulkes estimate = -226.12462933 Ry estimated scf accuracy < 0.18430451 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 4.1 total cpu time spent up to now is 108.9 secs total energy = -226.06035385 Ry Harris-Foulkes estimate = -226.07907744 Ry estimated scf accuracy < 0.05238672 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 3.3 total cpu time spent up to now is 114.6 secs total energy = -226.06207437 Ry Harris-Foulkes estimate = -226.06618121 Ry estimated scf accuracy < 0.00853964 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.7 total cpu time spent up to now is 120.9 secs total energy = -226.06623551 Ry Harris-Foulkes estimate = -226.06648478 Ry estimated scf accuracy < 0.00033701 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-07, avg # of iterations = 4.8 total cpu time spent up to now is 131.3 secs total energy = -226.06657586 Ry Harris-Foulkes estimate = -226.06658756 Ry estimated scf accuracy < 0.00002706 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 3.4 total cpu time spent up to now is 139.9 secs total energy = -226.06654715 Ry Harris-Foulkes estimate = -226.06661338 Ry estimated scf accuracy < 0.00009084 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 4.0 total cpu time spent up to now is 149.2 secs total energy = -226.06661287 Ry Harris-Foulkes estimate = -226.06661033 Ry estimated scf accuracy < 0.00008365 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 153.1 secs total energy = -226.06656278 Ry Harris-Foulkes estimate = -226.06661293 Ry estimated scf accuracy < 0.00008892 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 160.6 secs total energy = -226.06658286 Ry Harris-Foulkes estimate = -226.06658411 Ry estimated scf accuracy < 0.00000206 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 3.8 total cpu time spent up to now is 166.3 secs total energy = -226.06658327 Ry Harris-Foulkes estimate = -226.06658327 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.6 total cpu time spent up to now is 175.5 secs total energy = -226.06658335 Ry Harris-Foulkes estimate = -226.06658350 Ry estimated scf accuracy < 0.00000023 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 184.8 secs total energy = -226.06658345 Ry Harris-Foulkes estimate = -226.06658349 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 188.7 secs total energy = -226.06658338 Ry Harris-Foulkes estimate = -226.06658346 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 197.9 secs total energy = -226.06658341 Ry Harris-Foulkes estimate = -226.06658348 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.5 total cpu time spent up to now is 205.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -17.4506 -17.4506 -15.9116 -15.9116 -15.9115 -15.9115 -15.2894 -15.2894 -15.2345 -15.2345 -15.2303 -15.2303 -6.4434 -6.4434 -6.4432 -6.4432 -3.6335 -3.6335 -3.3516 -3.3516 -3.2650 -3.2650 -3.2577 -3.2577 -0.8341 -0.8341 -0.8169 -0.8169 -0.8143 -0.8143 -0.4581 -0.4581 0.3809 0.3809 0.4110 0.4110 0.4150 0.4150 1.1631 1.1631 1.1656 1.1656 1.6929 1.6929 1.7051 1.7051 1.9840 1.9840 8.1354 8.1354 11.4100 11.4100 11.4111 11.4111 11.6766 11.6766 11.6952 11.6952 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 0.1832 ( 4337 PWs) bands (ev): -17.3746 -17.3746 -16.3747 -16.3745 -15.5026 -15.5025 -15.2846 -15.2826 -15.2417 -15.2369 -15.2318 -15.2290 -7.1793 -7.1791 -5.5498 -5.5496 -3.6860 -3.6816 -3.5875 -3.5779 -3.5018 -3.5015 -2.8695 -2.8645 -0.8823 -0.8792 -0.7512 -0.7507 -0.6385 -0.6368 -0.3470 -0.3402 0.2083 0.2085 0.3227 0.3414 0.3751 0.3929 0.6205 0.6234 1.2647 1.2770 1.6178 1.6196 2.0293 2.0349 2.0512 2.0630 8.5015 8.5015 11.1548 11.1559 11.2947 11.2956 11.5680 11.5872 12.1579 12.1737 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 0.3664 ( 4336 PWs) bands (ev): -17.1534 -17.1533 -16.8078 -16.8076 -15.2716 -15.2673 -15.2579 -15.2536 -15.2511 -15.2500 -15.2310 -15.2300 -7.6017 -7.6016 -4.6662 -4.6659 -3.9505 -3.9500 -3.7671 -3.7596 -3.7561 -3.7471 -2.5663 -2.5646 -0.7548 -0.7510 -0.5977 -0.5943 -0.4889 -0.4882 -0.1019 -0.0989 -0.0948 -0.0815 0.1148 0.1185 0.1535 0.1711 0.2920 0.3000 1.0017 1.0074 1.8771 1.8777 2.1357 2.1456 2.1900 2.2018 9.4305 9.4307 10.5335 10.5340 10.9105 10.9110 11.9426 11.9598 12.7090 12.7215 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 0.1925-0.0000 ( 4336 PWs) bands (ev): -17.3729 -17.3729 -16.0215 -16.0207 -15.9069 -15.9052 -15.2871 -15.2844 -15.2450 -15.2436 -15.2390 -15.2373 -6.4875 -6.4856 -6.2493 -6.2488 -3.6199 -3.6181 -3.4571 -3.4490 -3.3840 -3.3837 -3.0490 -3.0426 -0.9823 -0.9724 -0.8038 -0.8018 -0.7395 -0.7376 -0.2440 -0.2335 0.1592 0.1594 0.3275 0.3400 0.3916 0.4046 1.0455 1.0502 1.0978 1.1021 1.7383 1.7454 1.7752 1.7840 1.9039 1.9053 8.5230 8.5231 11.3574 11.3680 11.5174 11.5297 11.7670 11.7753 11.8920 11.8996 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 0.1925 0.1832 ( 4328 PWs) bands (ev): -17.3019 -17.3018 -16.3798 -16.3796 -15.6110 -15.6102 -15.2763 -15.2727 -15.2492 -15.2448 -15.2410 -15.2379 -7.0216 -7.0210 -5.5677 -5.5664 -3.8075 -3.7994 -3.6466 -3.6418 -3.2737 -3.2696 -2.9151 -2.9112 -1.0006 -0.9932 -0.7296 -0.7272 -0.6047 -0.6034 -0.1891 -0.1789 -0.0968 -0.0907 0.3575 0.3649 0.4293 0.4343 0.6305 0.6343 1.3855 1.3971 1.5015 1.5077 1.8479 1.8534 2.0976 2.1074 8.8505 8.8505 11.2932 11.3040 11.4733 11.4787 11.6128 11.6271 12.1568 12.1700 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 0.1925 0.3664 ( 4337 PWs) bands (ev): -17.0975 -17.0973 -16.7705 -16.7704 -15.4217 -15.4214 -15.2659 -15.2643 -15.2412 -15.2394 -15.2341 -15.2325 -7.3816 -7.3814 -4.8003 -4.7976 -4.2000 -4.1935 -3.6582 -3.6512 -3.5022 -3.4956 -2.6553 -2.6538 -0.9043 -0.8998 -0.6999 -0.6959 -0.4441 -0.4434 -0.2737 -0.2643 -0.1420 -0.1350 0.2631 0.2729 0.3409 0.3491 0.4518 0.4597 1.0737 1.0823 1.7612 1.7709 1.9875 1.9983 2.1347 2.1447 9.7070 9.7072 10.7555 10.7560 11.1921 11.1951 11.8767 11.8926 12.5026 12.5143 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 0.3849-0.0000 ( 4336 PWs) bands (ev): -17.1637 -17.1636 -16.2970 -16.2963 -15.8957 -15.8939 -15.2800 -15.2766 -15.2624 -15.2598 -15.2530 -15.2509 -6.5691 -6.5673 -5.7964 -5.7958 -3.6788 -3.6788 -3.6281 -3.6278 -3.4842 -3.4810 -2.7389 -2.7355 -1.0850 -1.0751 -0.8027 -0.7961 -0.5239 -0.5196 -0.3081 -0.3065 -0.0095 -0.0011 0.1504 0.1622 0.3852 0.3983 0.9377 0.9396 1.0951 1.0981 1.3028 1.3075 1.8355 1.8428 2.1053 2.1058 9.4557 9.4557 11.3134 11.3203 11.8845 11.8937 11.9709 11.9709 12.2774 12.2799 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 0.3849 0.1832 ( 4323 PWs) bands (ev): -17.1131 -17.1128 -16.4265 -16.4262 -15.8221 -15.8202 -15.2722 -15.2699 -15.2602 -15.2576 -15.2564 -15.2542 -6.7018 -6.7002 -5.5479 -5.5471 -4.0556 -4.0496 -3.6005 -3.5957 -3.1783 -3.1761 -2.8454 -2.8429 -1.1128 -1.1051 -0.8132 -0.8065 -0.4716 -0.4657 -0.3725 -0.3689 -0.0680 -0.0610 0.3119 0.3276 0.4422 0.4583 0.7992 0.8040 1.2194 1.2238 1.4001 1.4061 1.6839 1.6905 2.1066 2.1120 9.7123 9.7126 11.4351 11.4444 11.8310 11.8341 12.0240 12.0340 12.1963 12.2005 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 0.3849 0.3664 ( 4334 PWs) bands (ev): -16.9884 -16.9879 -16.6393 -16.6390 -15.7412 -15.7403 -15.2805 -15.2786 -15.2584 -15.2569 -15.2406 -15.2384 -6.8431 -6.8425 -5.1380 -5.1369 -4.4412 -4.4362 -3.4991 -3.4934 -3.2049 -3.2012 -2.8505 -2.8486 -1.0957 -1.0921 -0.9687 -0.9665 -0.4221 -0.4182 -0.2361 -0.2358 -0.1507 -0.1492 0.4763 0.4867 0.5364 0.5444 0.7080 0.7144 1.1820 1.1907 1.5390 1.5480 1.6660 1.6754 1.9824 1.9877 10.4198 10.4199 11.3382 11.3389 11.8039 11.8121 11.9296 11.9388 12.1911 12.2026 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 = 0.0000-0.5774 0.0000 ( 4344 PWs) bands (ev): -16.9819 -16.9819 -16.5120 -16.5120 -15.8891 -15.8891 -15.2743 -15.2743 -15.2682 -15.2682 -15.2589 -15.2589 -6.6069 -6.6069 -5.5088 -5.5088 -3.8790 -3.8790 -3.6405 -3.6405 -3.4814 -3.4814 -2.5811 -2.5811 -1.0199 -1.0199 -0.9391 -0.9391 -0.4793 -0.4793 -0.3191 -0.3191 -0.0144 -0.0144 0.0657 0.0657 0.4110 0.4110 0.9612 0.9612 0.9783 0.9783 1.1429 1.1429 1.8330 1.8330 2.1915 2.1915 10.2142 10.2142 11.0658 11.0658 12.1081 12.1081 12.1450 12.1450 12.1874 12.1875 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 = 0.0000-0.5774 0.1832 ( 4338 PWs) bands (ev): -16.9671 -16.9666 -16.5052 -16.5051 -15.9206 -15.9186 -15.2755 -15.2725 -15.2657 -15.2637 -15.2608 -15.2601 -6.5481 -6.5462 -5.4852 -5.4837 -4.1993 -4.1953 -3.5931 -3.5895 -3.2101 -3.2090 -2.7341 -2.7332 -1.0632 -1.0604 -1.0183 -1.0182 -0.5046 -0.4939 -0.2353 -0.2333 -0.0472 -0.0470 0.1910 0.2016 0.6022 0.6056 0.9323 0.9345 0.9436 0.9486 1.2456 1.2498 1.7678 1.7698 2.0804 2.0825 10.4344 10.4354 11.2019 11.2044 11.9833 11.9839 12.3004 12.3038 12.3337 12.3367 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 = 0.0000-0.5774 0.3664 ( 4320 PWs) bands (ev): -16.9411 -16.9408 -16.4939 -16.4939 -15.9692 -15.9681 -15.2891 -15.2883 -15.2649 -15.2642 -15.2445 -15.2436 -6.4391 -6.4377 -5.4455 -5.4446 -4.5200 -4.5179 -3.4309 -3.4268 -3.0565 -3.0540 -2.9780 -2.9778 -1.1423 -1.1411 -1.1042 -1.1041 -0.4418 -0.4373 -0.2227 -0.2214 -0.0662 -0.0658 0.5025 0.5106 0.7333 0.7343 0.8462 0.8506 1.1247 1.1280 1.4049 1.4087 1.5624 1.5648 1.8695 1.8719 11.0490 11.0505 11.5858 11.5889 11.8947 11.8977 12.0071 12.0105 12.4294 12.4308 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 = 0.1667 0.2887-0.0000 ( 4336 PWs) bands (ev): -17.2270 -17.2269 -16.2115 -16.2104 -15.9067 -15.9043 -15.2817 -15.2784 -15.2589 -15.2567 -15.2473 -15.2446 -6.5633 -6.5608 -5.8959 -5.8946 -3.7571 -3.7566 -3.4958 -3.4884 -3.4639 -3.4613 -2.8180 -2.8136 -1.0585 -1.0474 -0.8279 -0.8214 -0.5428 -0.5410 -0.1986 -0.1974 -0.0962 -0.0850 0.2190 0.2301 0.4076 0.4197 0.8608 0.8650 1.1841 1.1884 1.3857 1.3940 1.8917 1.8923 2.0072 2.0128 9.1878 9.1878 11.4605 11.4710 11.5175 11.5237 12.0286 12.0309 12.1614 12.1629 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 = 0.1667 0.2887 0.1832 ( 4332 PWs) bands (ev): -17.1687 -17.1685 -16.4055 -16.4052 -15.7719 -15.7701 -15.2755 -15.2737 -15.2562 -15.2539 -15.2499 -15.2470 -6.7856 -6.7842 -5.5457 -5.5453 -4.0331 -4.0268 -3.5862 -3.5820 -3.1699 -3.1689 -2.8877 -2.8852 -1.0927 -1.0854 -0.7560 -0.7512 -0.4910 -0.4875 -0.3722 -0.3642 -0.0655 -0.0564 0.3518 0.3601 0.3924 0.3997 0.7358 0.7413 1.3746 1.3813 1.3950 1.4073 1.6835 1.6900 2.0989 2.1071 9.4609 9.4610 11.4397 11.4522 11.6911 11.6939 11.9205 11.9237 12.1615 12.1672 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 = 0.1667 0.2887 0.3664 ( 4332 PWs) bands (ev): -17.0140 -17.0136 -16.6848 -16.6845 -15.6495 -15.6485 -15.2775 -15.2756 -15.2559 -15.2533 -15.2392 -15.2362 -6.9972 -6.9967 -5.0119 -5.0107 -4.4299 -4.4237 -3.5123 -3.5061 -3.2866 -3.2816 -2.7970 -2.7952 -1.0538 -1.0503 -0.8783 -0.8758 -0.4383 -0.4347 -0.3210 -0.3192 -0.0812 -0.0786 0.3706 0.3815 0.4814 0.4919 0.6932 0.6965 1.1613 1.1711 1.5924 1.6033 1.7627 1.7733 2.0120 2.0203 10.2053 10.2055 11.1494 11.1499 11.6902 11.6919 11.8610 11.8751 12.2760 12.2868 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 = 0.1667 0.4811-0.0000 ( 4325 PWs) bands (ev): -16.9882 -16.9879 -16.4941 -16.4932 -15.9101 -15.9085 -15.2749 -15.2726 -15.2643 -15.2630 -15.2566 -15.2551 -6.6393 -6.6378 -5.3971 -5.3951 -4.1382 -4.1370 -3.4952 -3.4909 -3.4666 -3.4637 -2.5786 -2.5771 -1.0322 -1.0225 -0.8786 -0.8702 -0.5629 -0.5595 -0.2335 -0.2293 -0.0418 -0.0394 0.0844 0.0879 0.4628 0.4728 0.6863 0.6883 0.9543 0.9622 1.3734 1.3766 1.8416 1.8475 2.1342 2.1395 10.1564 10.1568 11.2963 11.2989 11.7638 11.7667 11.9434 11.9502 12.5209 12.5271 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 = 0.1667 0.4811 0.1832 ( 4325 PWs) bands (ev): -16.9706 -16.9700 -16.4962 -16.4954 -15.9291 -15.9267 -15.2799 -15.2782 -15.2670 -15.2653 -15.2527 -15.2503 -6.5730 -6.5708 -5.3843 -5.3820 -4.3470 -4.3422 -3.5535 -3.5498 -3.1961 -3.1949 -2.7302 -2.7287 -1.1018 -1.0969 -0.8941 -0.8895 -0.6033 -0.5942 -0.1922 -0.1900 -0.0096 -0.0039 0.1903 0.2010 0.5181 0.5239 0.7715 0.7761 1.0690 1.0773 1.3610 1.3653 1.7374 1.7441 2.0469 2.0527 10.3662 10.3668 11.4027 11.4059 11.8698 11.8720 12.0251 12.0316 12.5707 12.5757 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 = 0.1667 0.4811 0.3664 ( 4328 PWs) bands (ev): -16.9393 -16.9388 -16.5024 -16.5016 -15.9579 -15.9564 -15.2907 -15.2892 -15.2674 -15.2655 -15.2477 -15.2454 -6.4486 -6.4469 -5.3721 -5.3697 -4.6196 -4.6155 -3.4016 -3.3966 -3.0900 -3.0869 -2.9564 -2.9541 -1.1537 -1.1519 -0.9999 -0.9979 -0.5663 -0.5629 -0.1563 -0.1525 -0.0379 -0.0353 0.3383 0.3424 0.7390 0.7430 0.9446 0.9496 1.2013 1.2057 1.3993 1.4048 1.5390 1.5482 1.8248 1.8323 10.9587 10.9599 11.5810 11.5837 11.9716 11.9724 12.0706 12.0717 12.4097 12.4160 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 = 0.3333 0.5774-0.0000 ( 4302 PWs) bands (ev): -16.7445 -16.7431 -16.7430 -16.7430 -15.9272 -15.9272 -15.2709 -15.2709 -15.2604 -15.2604 -15.2575 -15.2570 -6.6855 -6.6855 -4.7797 -4.7753 -4.7716 -4.7716 -3.4521 -3.4485 -3.4485 -3.4456 -2.4876 -2.4876 -0.9473 -0.9366 -0.9366 -0.9315 -0.6635 -0.6635 -0.1066 -0.1066 0.0624 0.0633 0.0674 0.0674 0.3365 0.3365 0.6649 0.6757 0.6757 0.6803 1.6804 1.6804 1.6913 1.6935 2.1325 2.1325 10.9547 10.9555 10.9594 10.9594 11.5805 11.5805 11.9381 11.9381 12.6828 12.6871 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 = 0.3333 0.5774 0.1832 ( 4323 PWs) bands (ev): -16.8600 -16.8592 -16.5689 -16.5687 -15.9845 -15.9824 -15.2817 -15.2787 -15.2723 -15.2712 -15.2503 -15.2477 -6.5356 -6.5338 -5.0553 -5.0539 -4.7369 -4.7310 -3.5278 -3.5242 -3.2023 -3.2020 -2.6630 -2.6620 -1.0960 -1.0954 -0.8464 -0.8379 -0.7291 -0.7150 0.0022 0.0028 0.0266 0.0338 0.0751 0.0752 0.4738 0.4742 0.7786 0.7880 0.8849 0.8854 1.5715 1.5840 1.6458 1.6561 1.9999 2.0003 11.0171 11.0203 11.1715 11.1766 11.7478 11.7505 12.1175 12.1185 12.4856 12.4938 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 = 0.3333 0.5774 0.3664 ( 4311 PWs) bands (ev): -16.9160 -16.9157 -16.3545 -16.3535 -16.1411 -16.1390 -15.2979 -15.2969 -15.2674 -15.2670 -15.2549 -15.2544 -6.1265 -6.1236 -5.5739 -5.5718 -4.7575 -4.7553 -3.3528 -3.3478 -3.0252 -3.0220 -3.0199 -3.0197 -1.1841 -1.1840 -0.8356 -0.8223 -0.8022 -0.7869 -0.0304 -0.0299 0.0629 0.0651 0.1030 0.1075 0.9045 0.9079 1.1060 1.1174 1.1897 1.1913 1.3823 1.3942 1.4326 1.4419 1.6706 1.6719 11.4347 11.4385 11.4835 11.4862 12.0865 12.0877 12.1469 12.1516 12.6045 12.6117 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 5.1921 ev ! total energy = -226.06658343 Ry Harris-Foulkes estimate = -226.06658343 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.11567105 Ry hartree contribution = 84.33242214 Ry xc contribution = -61.17710932 Ry ewald contribution = -131.10622520 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SiO2.save init_run : 3.93s CPU 23.44s WALL ( 1 calls) electrons : 142.12s CPU 145.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 5.40s WALL ( 1 calls) potinit : 0.53s CPU 2.46s WALL ( 1 calls) Called by electrons: c_bands : 126.69s CPU 127.20s WALL ( 19 calls) sum_band : 12.53s CPU 13.50s WALL ( 19 calls) v_of_rho : 0.45s CPU 1.42s WALL ( 20 calls) v_h : 0.11s CPU 0.13s WALL ( 20 calls) v_xc : 0.34s CPU 0.84s WALL ( 20 calls) newd : 1.34s CPU 2.11s WALL ( 20 calls) mix_rho : 0.93s CPU 1.71s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.21s WALL ( 819 calls) cegterg : 124.29s CPU 124.63s WALL ( 399 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.79s WALL ( 399 calls) addusdens : 0.56s CPU 0.56s WALL ( 19 calls) Called by *egterg: h_psi : 57.60s CPU 59.95s WALL ( 1843 calls) s_psi : 4.33s CPU 4.39s WALL ( 1843 calls) g_psi : 0.11s CPU 0.15s WALL ( 1423 calls) cdiaghg : 40.10s CPU 40.03s WALL ( 1822 calls) cegterg:over : 11.11s CPU 10.64s WALL ( 1423 calls) cegterg:upda : 2.25s CPU 2.76s WALL ( 1423 calls) cegterg:last : 1.09s CPU 1.24s WALL ( 430 calls) Called by h_psi: h_psi:vloc : 46.26s CPU 46.91s WALL ( 1843 calls) h_psi:vnl : 11.25s CPU 12.87s WALL ( 1843 calls) add_vuspsi : 3.01s CPU 3.75s WALL ( 1843 calls) General routines calbec : 10.73s CPU 11.38s WALL ( 2242 calls) fft : 1.05s CPU 2.62s WALL ( 604 calls) ffts : 0.05s CPU 0.08s WALL ( 156 calls) fftw : 50.17s CPU 50.47s WALL ( 340992 calls) interpolate : 0.33s CPU 0.37s WALL ( 156 calls) Parallel routines fft_scatter : 31.76s CPU 32.26s WALL ( 341752 calls) PWSCF : 2m30.92s CPU 3m30.52s WALL This run was terminated on: 1:18:52 1Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=