Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:35:50 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 60 35 9 2363 1033 157 Max 62 36 10 2367 1050 164 Sum 1945 1123 313 75635 33315 5173 bravais-lattice index = 14 lattice parameter (alat) = 9.2993 a.u. unit-cell volume = 766.5006 (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)= 9.299342 celldm(2)= 1.000000 celldm(3)= 1.100589 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 1.100589 ) 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 0.908604 ) 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) 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 ) ( 0.3668631 ) 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 ) ( -0.3668631 ) 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 ) ( 0.3668631 ) 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 ) ( -0.3668631 ) 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 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 0.1817208), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3634417), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1817208), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3634417), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1817208), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3634417), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1817208), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3634417), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1817208), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3634417), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1817208), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3634417), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1817208), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3634417), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1817208), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3634417), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1817208), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3634417), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1817208), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3634417), 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: 75635 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 33315 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 274, 58) NL pseudopotentials 0.26 Mb ( 137, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2364) G-vector shells 0.01 Mb ( 1055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 274, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 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 3.8 secs per-process dynamical memory: 54.9 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 10.3 secs total energy = -225.75623369 Ry Harris-Foulkes estimate = -226.72072767 Ry estimated scf accuracy < 2.42221565 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 2.4 total cpu time spent up to now is 14.1 secs total energy = -225.68710707 Ry Harris-Foulkes estimate = -225.94782671 Ry estimated scf accuracy < 0.49878673 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.8 total cpu time spent up to now is 21.1 secs total energy = -225.97450978 Ry Harris-Foulkes estimate = -226.19206889 Ry estimated scf accuracy < 0.38001406 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.4 secs total energy = -226.03997767 Ry Harris-Foulkes estimate = -226.03809974 Ry estimated scf accuracy < 0.02551901 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 4.6 total cpu time spent up to now is 32.9 secs total energy = -226.08706000 Ry Harris-Foulkes estimate = -226.15350265 Ry estimated scf accuracy < 0.22089965 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 3.6 total cpu time spent up to now is 39.1 secs total energy = -226.07760073 Ry Harris-Foulkes estimate = -226.09930146 Ry estimated scf accuracy < 0.04745233 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 2.1 total cpu time spent up to now is 42.7 secs total energy = -226.07824742 Ry Harris-Foulkes estimate = -226.08080330 Ry estimated scf accuracy < 0.00794871 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.4 total cpu time spent up to now is 49.1 secs total energy = -226.08451914 Ry Harris-Foulkes estimate = -226.08503288 Ry estimated scf accuracy < 0.00094833 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.9 total cpu time spent up to now is 53.4 secs total energy = -226.08462754 Ry Harris-Foulkes estimate = -226.08462580 Ry estimated scf accuracy < 0.00007182 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 4.0 total cpu time spent up to now is 60.0 secs total energy = -226.08475152 Ry Harris-Foulkes estimate = -226.08474676 Ry estimated scf accuracy < 0.00000490 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 66.1 secs total energy = -226.08475471 Ry Harris-Foulkes estimate = -226.08475389 Ry estimated scf accuracy < 0.00002476 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 69.5 secs total energy = -226.08475245 Ry Harris-Foulkes estimate = -226.08475481 Ry estimated scf accuracy < 0.00002535 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.9 secs total energy = -226.08474866 Ry Harris-Foulkes estimate = -226.08475254 Ry estimated scf accuracy < 0.00002078 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 76.3 secs total energy = -226.08474315 Ry Harris-Foulkes estimate = -226.08474892 Ry estimated scf accuracy < 0.00001252 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 82.0 secs total energy = -226.08474643 Ry Harris-Foulkes estimate = -226.08474646 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.0 secs total energy = -226.08474649 Ry Harris-Foulkes estimate = -226.08474647 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 91.3 secs total energy = -226.08474649 Ry Harris-Foulkes estimate = -226.08474649 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 95.7 secs total energy = -226.08474648 Ry Harris-Foulkes estimate = -226.08474649 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 99.1 secs total energy = -226.08474645 Ry Harris-Foulkes estimate = -226.08474648 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 2.1 total cpu time spent up to now is 102.8 secs total energy = -226.08474645 Ry Harris-Foulkes estimate = -226.08474646 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 108.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4157 PWs) bands (ev): -16.9522 -16.9522 -15.4279 -15.4279 -15.4279 -15.4279 -14.7934 -14.7934 -14.7457 -14.7457 -14.7418 -14.7418 -5.7716 -5.7716 -5.7714 -5.7714 -2.9446 -2.9446 -2.9007 -2.9007 -2.7610 -2.7610 -2.7544 -2.7544 -0.4592 -0.4592 -0.4580 -0.4580 -0.2100 -0.2100 0.0268 0.0268 0.9647 0.9647 0.9896 0.9896 1.0150 1.0150 1.4974 1.4974 1.4996 1.4996 1.8160 1.8160 2.1600 2.1600 2.1706 2.1706 8.4777 8.4777 11.7988 11.7988 11.8157 11.8157 12.2437 12.2437 12.2462 12.2462 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 0.1817 ( 4138 PWs) bands (ev): -16.8743 -16.8742 -15.8730 -15.8729 -15.0473 -15.0472 -14.7919 -14.7901 -14.7623 -14.7579 -14.7293 -14.7267 -6.4403 -6.4402 -4.9485 -4.9482 -3.1016 -3.0986 -2.9994 -2.9921 -2.9450 -2.9443 -2.4586 -2.4538 -0.5429 -0.5408 -0.2693 -0.2687 -0.1567 -0.1560 0.1550 0.1627 0.7996 0.8000 0.8990 0.9156 0.9612 0.9756 1.1184 1.1186 1.4754 1.4807 1.9124 1.9169 2.2037 2.2091 2.3597 2.3704 8.8700 8.8701 11.6320 11.6506 11.8225 11.8268 11.8770 11.8786 12.5744 12.5795 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 0.3634 ( 4216 PWs) bands (ev): -16.6488 -16.6487 -16.3007 -16.3006 -14.8230 -14.8230 -14.7858 -14.7827 -14.7759 -14.7719 -14.7186 -14.7177 -6.8179 -6.8178 -4.1335 -4.1333 -3.4874 -3.4867 -3.1121 -3.1049 -3.0763 -3.0712 -2.2204 -2.2185 -0.3884 -0.3855 -0.1667 -0.1661 -0.1178 -0.1146 0.3801 0.3826 0.5540 0.5622 0.6537 0.6571 0.7552 0.7734 0.9331 0.9376 1.3194 1.3210 2.1513 2.1598 2.3587 2.3666 2.3723 2.3764 9.8454 9.8455 10.9878 10.9880 11.5980 11.5987 11.9139 11.9298 12.6262 12.6388 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 ( 4171 PWs) bands (ev): -16.8712 -16.8712 -15.5209 -15.5201 -15.4159 -15.4144 -14.8150 -14.8130 -14.7632 -14.7596 -14.7524 -14.7491 -5.8084 -5.8067 -5.5891 -5.5883 -2.9775 -2.9705 -2.9271 -2.9244 -2.8611 -2.8589 -2.6069 -2.6015 -0.5875 -0.5784 -0.3995 -0.3978 -0.1831 -0.1795 0.1895 0.1988 0.7082 0.7087 0.9400 0.9577 0.9833 0.9997 1.4336 1.4399 1.4915 1.4966 1.7095 1.7147 2.2170 2.2224 2.2558 2.2586 8.9002 8.9003 11.7791 11.7896 11.8385 11.8517 12.2872 12.2932 12.3956 12.4030 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 0.1817 ( 4161 PWs) bands (ev): -16.7981 -16.7980 -15.8679 -15.8677 -15.1385 -15.1379 -14.8077 -14.8065 -14.7698 -14.7674 -14.7455 -14.7426 -6.2963 -6.2957 -4.9545 -4.9535 -3.2718 -3.2659 -2.9545 -2.9501 -2.7908 -2.7864 -2.4804 -2.4766 -0.6179 -0.6124 -0.2683 -0.2676 -0.1171 -0.1131 0.1819 0.1889 0.5246 0.5313 0.9691 0.9795 1.0079 1.0189 1.1398 1.1453 1.5803 1.5855 1.7722 1.7776 2.1208 2.1271 2.4261 2.4361 9.2369 9.2371 11.7021 11.7167 11.9178 11.9291 12.0020 12.0072 12.5897 12.5985 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 0.3634 ( 4171 PWs) bands (ev): -16.5885 -16.5883 -16.2570 -16.2568 -14.9473 -14.9470 -14.8083 -14.8051 -14.7773 -14.7738 -14.7355 -14.7339 -6.6189 -6.6187 -4.2351 -4.2328 -3.6456 -3.6408 -3.0095 -3.0038 -2.9324 -2.9269 -2.2678 -2.2658 -0.5203 -0.5172 -0.2441 -0.2410 -0.1023 -0.1015 0.2569 0.2594 0.4284 0.4300 0.8223 0.8307 0.9440 0.9556 1.0394 1.0473 1.3865 1.3921 2.0383 2.0465 2.2010 2.2092 2.4035 2.4112 10.0995 10.0998 11.1854 11.1869 11.7287 11.7330 12.0568 12.0726 12.5690 12.5822 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 ( 4164 PWs) bands (ev): -16.6538 -16.6537 -15.7767 -15.7760 -15.3885 -15.3869 -14.8400 -14.8387 -14.7938 -14.7902 -14.7707 -14.7681 -5.8774 -5.8759 -5.1655 -5.1645 -3.2162 -3.2154 -2.9778 -2.9721 -2.8881 -2.8854 -2.3063 -2.3032 -0.6685 -0.6595 -0.2926 -0.2866 -0.1646 -0.1598 0.1996 0.2018 0.3933 0.3986 0.8142 0.8235 0.9044 0.9105 1.3823 1.3872 1.4619 1.4652 1.6538 1.6560 2.2350 2.2416 2.3925 2.3944 9.9006 9.9012 11.8030 11.8101 11.9429 11.9535 12.4282 12.4334 12.7696 12.7761 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 0.1817 ( 4172 PWs) bands (ev): -16.6009 -16.6006 -15.8910 -15.8907 -15.3435 -15.3418 -14.8301 -14.8290 -14.7875 -14.7871 -14.7712 -14.7697 -6.0057 -6.0042 -4.9209 -4.9203 -3.5005 -3.4959 -2.9549 -2.9513 -2.6753 -2.6738 -2.3652 -2.3641 -0.6757 -0.6692 -0.3008 -0.2958 -0.1293 -0.1274 0.0135 0.0180 0.4708 0.4782 0.8890 0.9026 1.0404 1.0468 1.3002 1.3037 1.4586 1.4630 1.7751 1.7794 2.0302 2.0342 2.4453 2.4520 10.1309 10.1318 11.7594 11.7688 12.1521 12.1539 12.5171 12.5267 12.7277 12.7379 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 0.3634 ( 4176 PWs) bands (ev): -16.4655 -16.4650 -16.1113 -16.1109 -15.2653 -15.2645 -14.8435 -14.8410 -14.7843 -14.7825 -14.7603 -14.7597 -6.1354 -6.1348 -4.5299 -4.5279 -3.8173 -3.8133 -2.9171 -2.9130 -2.6546 -2.6527 -2.3794 -2.3770 -0.6821 -0.6798 -0.5423 -0.5407 0.0788 0.0832 0.1428 0.1443 0.3937 0.3990 0.9833 0.9950 1.0831 1.0917 1.2710 1.2744 1.5323 1.5389 1.7164 1.7190 2.0190 2.0212 2.3660 2.3704 10.7334 10.7343 11.7167 11.7193 11.9460 11.9531 12.4419 12.4527 12.5453 12.5541 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 ( 4152 PWs) bands (ev): -16.4660 -16.4660 -15.9884 -15.9884 -15.3729 -15.3729 -14.8463 -14.8463 -14.8068 -14.8068 -14.7798 -14.7798 -5.9098 -5.9098 -4.8986 -4.8986 -3.4095 -3.4095 -2.9413 -2.9413 -2.9258 -2.9258 -2.1399 -2.1399 -0.5919 -0.5919 -0.4266 -0.4266 -0.1966 -0.1966 0.1899 0.1899 0.3920 0.3920 0.7293 0.7293 0.8079 0.8079 1.3811 1.3811 1.4455 1.4455 1.6915 1.6915 2.2163 2.2163 2.4487 2.4487 10.7431 10.7431 11.4772 11.4772 12.2227 12.2227 12.2434 12.2434 13.0259 13.0260 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 0.1817 ( 4178 PWs) bands (ev): -16.4439 -16.4435 -15.9775 -15.9774 -15.4206 -15.4188 -14.8454 -14.8443 -14.8127 -14.8116 -14.7723 -14.7706 -5.8636 -5.8618 -4.8598 -4.8589 -3.6354 -3.6310 -2.9385 -2.9357 -2.7029 -2.7020 -2.2629 -2.2618 -0.6456 -0.6405 -0.5473 -0.5416 -0.0718 -0.0645 0.1386 0.1441 0.5563 0.5586 0.6648 0.6726 0.9735 0.9804 1.3195 1.3228 1.5181 1.5248 1.7234 1.7267 2.1048 2.1058 2.3882 2.3913 10.9309 10.9335 11.5395 11.5437 12.0707 12.0794 12.5279 12.5298 12.9713 12.9817 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 0.3634 ( 4172 PWs) bands (ev): -16.4043 -16.4040 -15.9589 -15.9589 -15.4955 -15.4944 -14.8662 -14.8655 -14.7951 -14.7935 -14.7665 -14.7652 -5.7811 -5.7799 -4.7937 -4.7931 -3.8717 -3.8695 -2.8668 -2.8641 -2.5155 -2.5142 -2.4828 -2.4816 -0.7122 -0.7098 -0.6851 -0.6831 0.0455 0.0498 0.2864 0.2906 0.4429 0.4468 0.8798 0.8850 1.1760 1.1816 1.3279 1.3346 1.5154 1.5161 1.7999 1.8010 1.8562 1.8582 2.3013 2.3037 11.3374 11.3407 11.7444 11.7486 12.1334 12.1431 12.4477 12.4547 12.8145 12.8186 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 ( 4164 PWs) bands (ev): -16.7195 -16.7194 -15.6948 -15.6938 -15.4027 -15.4006 -14.8345 -14.8328 -14.7887 -14.7865 -14.7613 -14.7602 -5.8704 -5.8683 -5.2614 -5.2602 -3.2192 -3.2189 -2.9689 -2.9632 -2.8095 -2.8082 -2.3953 -2.3911 -0.6370 -0.6261 -0.3862 -0.3804 -0.0831 -0.0798 0.3002 0.3108 0.3197 0.3206 0.8366 0.8467 1.0253 1.0343 1.2665 1.2710 1.5685 1.5750 1.6165 1.6211 2.2316 2.2355 2.3677 2.3726 9.6089 9.6091 11.8115 11.8202 11.9595 11.9675 12.4126 12.4183 12.5911 12.5982 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 0.1817 ( 4156 PWs) bands (ev): -16.6577 -16.6575 -15.8838 -15.8835 -15.2783 -15.2767 -14.8249 -14.8241 -14.7983 -14.7968 -14.7582 -14.7557 -6.0782 -6.0770 -4.9241 -4.9238 -3.4757 -3.4704 -2.9252 -2.9212 -2.6680 -2.6676 -2.4490 -2.4467 -0.6958 -0.6889 -0.2499 -0.2461 -0.1340 -0.1301 0.1435 0.1461 0.4544 0.4615 0.8984 0.9014 0.9782 0.9831 1.2628 1.2691 1.5686 1.5759 1.6902 1.6975 2.1075 2.1125 2.4121 2.4207 9.8783 9.8787 11.7141 11.7264 12.1026 12.1103 12.2554 12.2637 12.7182 12.7276 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 0.3634 ( 4167 PWs) bands (ev): -16.4926 -16.4922 -16.1667 -16.1664 -15.1622 -15.1613 -14.8348 -14.8317 -14.7886 -14.7850 -14.7583 -14.7565 -6.2706 -6.2700 -4.4199 -4.4189 -3.8188 -3.8136 -2.8974 -2.8921 -2.7431 -2.7388 -2.3634 -2.3612 -0.6605 -0.6571 -0.4409 -0.4387 0.0050 0.0063 0.1576 0.1592 0.4671 0.4697 0.8909 0.8989 1.0372 1.0447 1.2408 1.2432 1.4831 1.4894 1.8436 1.8503 2.1303 2.1374 2.2907 2.2983 10.5819 10.5828 11.4512 11.4544 11.9156 11.9221 12.2815 12.2926 12.6623 12.6720 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 ( 4178 PWs) bands (ev): -16.4725 -16.4723 -15.9706 -15.9697 -15.3922 -15.3907 -14.8442 -14.8435 -14.8043 -14.8027 -14.7792 -14.7784 -5.9329 -5.9315 -4.8016 -4.7997 -3.6240 -3.6229 -2.9180 -2.9142 -2.8170 -2.8150 -2.1467 -2.1452 -0.5847 -0.5758 -0.3847 -0.3764 -0.2599 -0.2563 0.2399 0.2443 0.3984 0.4005 0.7046 0.7079 0.8880 0.8926 1.2000 1.2049 1.4156 1.4199 1.8106 1.8137 2.1852 2.1890 2.4540 2.4581 10.6293 10.6306 11.7326 11.7371 12.0602 12.0665 12.4773 12.4801 12.8897 12.8932 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 0.1817 ( 4178 PWs) bands (ev): -16.4480 -16.4475 -15.9679 -15.9671 -15.4280 -15.4258 -14.8399 -14.8384 -14.8175 -14.8171 -14.7720 -14.7700 -5.8770 -5.8751 -4.7802 -4.7783 -3.7725 -3.7683 -2.9157 -2.9128 -2.6635 -2.6630 -2.2645 -2.2636 -0.6551 -0.6504 -0.4382 -0.4351 -0.2050 -0.2021 0.2145 0.2184 0.4868 0.4924 0.7229 0.7312 1.0674 1.0703 1.2074 1.2111 1.4593 1.4604 1.8411 1.8458 2.0413 2.0444 2.3927 2.3976 10.8050 10.8070 11.7213 11.7279 12.2787 12.2846 12.4549 12.4598 12.8384 12.8433 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 0.3634 ( 4171 PWs) bands (ev): -16.3999 -16.3994 -15.9783 -15.9775 -15.4714 -15.4701 -14.8614 -14.8597 -14.8009 -14.7999 -14.7759 -14.7749 -5.7746 -5.7731 -4.7542 -4.7521 -3.9559 -3.9525 -2.8253 -2.8218 -2.5618 -2.5600 -2.4612 -2.4589 -0.7450 -0.7431 -0.5592 -0.5572 -0.0636 -0.0615 0.2977 0.2999 0.4719 0.4754 0.8033 0.8073 1.2304 1.2328 1.4068 1.4102 1.5789 1.5815 1.6845 1.6876 1.9281 1.9290 2.2195 2.2242 11.2111 11.2132 11.9015 11.9056 12.1714 12.1744 12.5021 12.5067 12.6638 12.6680 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 ( 4206 PWs) bands (ev): -16.2230 -16.2218 -16.2217 -16.2217 -15.4035 -15.4035 -14.8437 -14.8437 -14.7963 -14.7963 -14.7936 -14.7930 -5.9685 -5.9685 -4.2322 -4.2281 -4.2261 -4.2261 -2.8336 -2.8309 -2.8309 -2.8292 -2.0504 -2.0504 -0.4608 -0.4493 -0.4493 -0.4444 -0.4000 -0.4000 0.4273 0.4302 0.4328 0.4328 0.5768 0.5768 0.7730 0.7730 1.2362 1.2426 1.2426 1.2445 2.0410 2.0410 2.0509 2.0518 2.4834 2.4834 11.4170 11.4220 11.4242 11.4242 11.8982 11.8982 12.8740 12.8741 13.0413 13.0415 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 0.1817 ( 4188 PWs) bands (ev): -16.3210 -16.3202 -16.0609 -16.0607 -15.4653 -15.4634 -14.8389 -14.8366 -14.8362 -14.8354 -14.7754 -14.7729 -5.8301 -5.8286 -4.5257 -4.5250 -4.1015 -4.0972 -2.8866 -2.8839 -2.6598 -2.6596 -2.2048 -2.2043 -0.6555 -0.6547 -0.3573 -0.3543 -0.3477 -0.3446 0.4320 0.4326 0.4814 0.4831 0.5625 0.5641 1.0325 1.0354 1.1755 1.1811 1.4169 1.4171 1.9588 1.9678 2.0033 2.0125 2.3515 2.3524 11.4080 11.4117 11.6361 11.6402 12.0200 12.0252 12.8341 12.8358 12.9020 12.9083 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 0.3634 ( 4167 PWs) bands (ev): -16.3641 -16.3638 -15.8505 -15.8497 -15.6316 -15.6297 -14.8709 -14.8700 -14.8140 -14.8135 -14.7852 -14.7843 -5.4599 -5.4575 -4.9764 -4.9745 -4.0611 -4.0594 -2.7693 -2.7657 -2.5245 -2.5241 -2.5109 -2.5090 -0.7816 -0.7815 -0.3481 -0.3346 -0.3327 -0.3183 0.5008 0.5049 0.5277 0.5292 0.5470 0.5476 1.4038 1.4068 1.4159 1.4227 1.5792 1.5810 1.8058 1.8128 1.8390 1.8448 2.0408 2.0430 11.4866 11.4880 12.0839 12.0879 12.2849 12.2916 12.5936 12.6060 12.6992 12.6994 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 0.1925-0.1817 ( 4161 PWs) bands (ev): -16.7976 -16.7975 -15.8716 -15.8715 -15.1281 -15.1276 -14.8079 -14.8051 -14.7830 -14.7793 -14.7408 -14.7380 -6.2951 -6.2949 -4.9545 -4.9536 -3.2679 -3.2613 -2.9554 -2.9510 -2.7739 -2.7695 -2.5089 -2.5051 -0.6442 -0.6373 -0.2522 -0.2504 -0.1263 -0.1218 0.2345 0.2411 0.5673 0.5732 0.8886 0.9000 0.9924 1.0058 1.1614 1.1669 1.5506 1.5553 1.8064 1.8129 2.1499 2.1540 2.3966 2.4058 9.2461 9.2462 11.6616 11.6780 11.8676 11.8751 11.9834 11.9883 12.6572 12.6659 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 0.1925-0.3634 ( 4171 PWs) bands (ev): -16.5873 -16.5871 -16.2591 -16.2590 -14.9379 -14.9376 -14.8096 -14.8060 -14.7869 -14.7826 -14.7336 -14.7321 -6.6184 -6.6183 -4.2337 -4.2322 -3.6462 -3.6412 -3.0144 -3.0093 -2.9218 -2.9162 -2.2790 -2.2772 -0.5262 -0.5219 -0.2493 -0.2454 -0.1055 -0.1046 0.2830 0.2889 0.4597 0.4647 0.8214 0.8328 0.8671 0.8797 1.0681 1.0742 1.3853 1.3907 2.0396 2.0474 2.2928 2.2968 2.3192 2.3265 10.1247 10.1251 11.1310 11.1320 11.7705 11.7725 11.9397 11.9557 12.6808 12.6931 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 0.3849-0.1817 ( 4172 PWs) bands (ev): -16.5974 -16.5972 -15.9100 -15.9097 -15.3120 -15.3102 -14.8346 -14.8337 -14.8108 -14.8103 -14.7602 -14.7579 -6.0021 -6.0009 -4.9203 -4.9194 -3.4987 -3.4930 -2.9174 -2.9133 -2.6954 -2.6928 -2.4161 -2.4125 -0.7382 -0.7307 -0.3155 -0.3084 -0.0786 -0.0769 0.1906 0.1967 0.5033 0.5090 0.7857 0.7950 0.9025 0.9113 1.3367 1.3435 1.5523 1.5605 1.6576 1.6687 2.1855 2.1905 2.3525 2.3597 10.1621 10.1622 11.7078 11.7179 11.9276 11.9355 12.4213 12.4264 12.7779 12.7831 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 0.3849-0.3634 ( 4176 PWs) bands (ev): -16.4601 -16.4597 -16.1228 -16.1226 -15.2487 -15.2477 -14.8494 -14.8472 -14.7938 -14.7908 -14.7565 -14.7549 -6.1336 -6.1330 -4.5254 -4.5247 -3.8228 -3.8182 -2.8976 -2.8930 -2.6507 -2.6471 -2.4195 -2.4178 -0.7035 -0.6992 -0.5245 -0.5216 0.0437 0.0492 0.2159 0.2177 0.4578 0.4608 0.9073 0.9201 1.0311 1.0433 1.2491 1.2569 1.5105 1.5149 1.8433 1.8511 2.0653 2.0704 2.2735 2.2759 10.8483 10.8488 11.4377 11.4405 11.9923 12.0062 12.1983 12.2032 12.9187 12.9267 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 0.4811-0.1817 ( 4178 PWs) bands (ev): -16.4454 -16.4449 -15.9767 -15.9759 -15.4169 -15.4147 -14.8432 -14.8423 -14.8205 -14.8199 -14.7706 -14.7684 -5.8759 -5.8740 -4.7796 -4.7773 -3.7726 -3.7682 -2.9071 -2.9041 -2.6687 -2.6678 -2.2796 -2.2777 -0.6895 -0.6847 -0.4157 -0.4108 -0.1875 -0.1830 0.2692 0.2710 0.5004 0.5054 0.6900 0.6919 0.9739 0.9773 1.2527 1.2537 1.5089 1.5136 1.7615 1.7639 2.1255 2.1306 2.3565 2.3628 10.8138 10.8154 11.8168 11.8207 11.9721 11.9815 12.5931 12.5951 12.8024 12.8106 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 0.4811-0.3634 ( 4171 PWs) bands (ev): -16.3978 -16.3973 -15.9849 -15.9841 -15.4641 -15.4627 -14.8638 -14.8624 -14.8028 -14.8011 -14.7749 -14.7738 -5.7739 -5.7724 -4.7531 -4.7507 -3.9579 -3.9543 -2.8171 -2.8134 -2.5557 -2.5531 -2.4809 -2.4791 -0.7506 -0.7487 -0.5550 -0.5527 -0.0574 -0.0540 0.2958 0.2979 0.5214 0.5236 0.7524 0.7565 1.2390 1.2432 1.3521 1.3547 1.5766 1.5788 1.7567 1.7610 1.9448 1.9524 2.1773 2.1836 11.2659 11.2694 11.7883 11.7927 12.1059 12.1157 12.5158 12.5206 12.8253 12.8322 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 5.5567 ev ! total energy = -226.08474646 Ry Harris-Foulkes estimate = -226.08474646 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -105.45867778 Ry hartree contribution = 78.71070926 Ry xc contribution = -60.94552015 Ry ewald contribution = -138.39125779 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 2.37s CPU 2.79s WALL ( 1 calls) electrons : 103.33s CPU 104.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.98s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 89.47s CPU 90.02s WALL ( 21 calls) sum_band : 12.65s CPU 12.74s WALL ( 21 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.15s CPU 0.16s WALL ( 22 calls) newd : 0.92s CPU 0.93s WALL ( 22 calls) mix_rho : 0.13s CPU 0.14s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.13s WALL ( 1161 calls) cegterg : 87.80s CPU 88.33s WALL ( 567 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.52s WALL ( 567 calls) addusdens : 0.42s CPU 0.41s WALL ( 21 calls) Called by *egterg: h_psi : 62.31s CPU 63.41s WALL ( 2196 calls) s_psi : 2.32s CPU 2.34s WALL ( 2196 calls) g_psi : 0.12s CPU 0.13s WALL ( 1602 calls) cdiaghg : 16.52s CPU 16.45s WALL ( 2169 calls) cegterg:over : 2.81s CPU 2.49s WALL ( 1602 calls) cegterg:upda : 0.76s CPU 1.06s WALL ( 1602 calls) cegterg:last : 0.33s CPU 0.49s WALL ( 594 calls) Called by h_psi: h_psi:vloc : 58.97s CPU 59.42s WALL ( 2196 calls) h_psi:vnl : 3.32s CPU 3.89s WALL ( 2196 calls) add_vuspsi : 1.17s CPU 1.67s WALL ( 2196 calls) General routines calbec : 2.84s CPU 2.88s WALL ( 2763 calls) fft : 0.45s CPU 0.44s WALL ( 666 calls) ffts : 0.04s CPU 0.05s WALL ( 172 calls) fftw : 68.93s CPU 66.93s WALL ( 438336 calls) interpolate : 0.13s CPU 0.13s WALL ( 172 calls) Parallel routines fft_scatter : 61.18s CPU 38.49s WALL ( 439174 calls) PWSCF : 1m48.31s CPU 1m53.71s WALL This run was terminated on: 0:37:44 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=