Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:53:28 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 54 32 9 2158 949 144 Max 55 33 11 2165 966 149 Sum 1969 1159 337 77771 34503 5305 bravais-lattice index = 14 lattice parameter (alat) = 9.4108 a.u. unit-cell volume = 791.3680 (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)= 9.410835 celldm(2)= 1.000000 celldm(3)= 1.096386 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 1.096386 ) 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 0.912088 ) 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 ) ( -0.3654618 ) 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 ) ( 0.3654618 ) 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 ) ( -0.3654618 ) 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 ) ( 0.3654618 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1824176), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3648352), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1824176), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3648352), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1824176), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3648352), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1824176), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3648352), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1824176), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3648352), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1824176), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3648352), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1824176), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3648352), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1824176), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3648352), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1824176), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3648352), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1824176), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3648352), 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: 77771 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 34503 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 238, 58) NL pseudopotentials 0.34 Mb ( 119, 186) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2163) G-vector shells 0.01 Mb ( 1076) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 238, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 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 3.7 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 = 3.0 total cpu time spent up to now is 10.8 secs total energy = -223.36784390 Ry Harris-Foulkes estimate = -228.16001533 Ry estimated scf accuracy < 6.36310217 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 18.2 secs total energy = -224.30446020 Ry Harris-Foulkes estimate = -230.00098509 Ry estimated scf accuracy < 14.26556726 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 24.0 secs total energy = -225.91316116 Ry Harris-Foulkes estimate = -226.01271154 Ry estimated scf accuracy < 0.26670463 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.2 total cpu time spent up to now is 31.9 secs total energy = -226.32764763 Ry Harris-Foulkes estimate = -226.47089294 Ry estimated scf accuracy < 0.40901790 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.8 secs total energy = -226.38339853 Ry Harris-Foulkes estimate = -226.38792867 Ry estimated scf accuracy < 0.02770665 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 3.7 total cpu time spent up to now is 43.9 secs total energy = -226.39805281 Ry Harris-Foulkes estimate = -226.39817474 Ry estimated scf accuracy < 0.00159159 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 5.2 total cpu time spent up to now is 49.5 secs total energy = -226.39768810 Ry Harris-Foulkes estimate = -226.39824761 Ry estimated scf accuracy < 0.00188262 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 1.4 total cpu time spent up to now is 53.5 secs total energy = -226.39807829 Ry Harris-Foulkes estimate = -226.39821347 Ry estimated scf accuracy < 0.00099263 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 1.3 total cpu time spent up to now is 57.8 secs total energy = -226.39800105 Ry Harris-Foulkes estimate = -226.39810529 Ry estimated scf accuracy < 0.00049519 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 62.0 secs total energy = -226.39801526 Ry Harris-Foulkes estimate = -226.39802557 Ry estimated scf accuracy < 0.00014485 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 66.2 secs total energy = -226.39798646 Ry Harris-Foulkes estimate = -226.39801999 Ry estimated scf accuracy < 0.00010642 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.5 total cpu time spent up to now is 70.7 secs total energy = -226.39799379 Ry Harris-Foulkes estimate = -226.39799704 Ry estimated scf accuracy < 0.00000784 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 4.2 total cpu time spent up to now is 78.4 secs total energy = -226.39800464 Ry Harris-Foulkes estimate = -226.39800530 Ry estimated scf accuracy < 0.00000760 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 82.1 secs total energy = -226.39800348 Ry Harris-Foulkes estimate = -226.39800469 Ry estimated scf accuracy < 0.00000481 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 85.7 secs total energy = -226.39800345 Ry Harris-Foulkes estimate = -226.39800371 Ry estimated scf accuracy < 0.00000094 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.2 total cpu time spent up to now is 91.7 secs total energy = -226.39800377 Ry Harris-Foulkes estimate = -226.39800377 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 2.9 total cpu time spent up to now is 96.9 secs total energy = -226.39800377 Ry Harris-Foulkes estimate = -226.39800377 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 101.1 secs total energy = -226.39800378 Ry Harris-Foulkes estimate = -226.39800377 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 3.3 total cpu time spent up to now is 108.1 secs total energy = -226.39800376 Ry Harris-Foulkes estimate = -226.39800379 Ry estimated scf accuracy < 0.00000009 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 3.1 total cpu time spent up to now is 114.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -18.1069 -18.1069 -17.4189 -17.4189 -17.4181 -17.4181 -14.1471 -14.1471 -13.9999 -13.9999 -13.9982 -13.9982 -2.6324 -2.6324 -2.6215 -2.6215 -2.4000 -2.4000 -1.9634 -1.9634 -1.6897 -1.6897 -1.5858 -1.5858 -1.5814 -1.5814 -0.7991 -0.7991 -0.7908 -0.7908 0.2791 0.2791 0.2851 0.2851 1.1063 1.1063 1.1197 1.1197 1.7562 1.7562 1.7781 1.7781 2.8196 2.8196 3.5996 3.5996 3.9284 3.9284 3.9325 3.9325 4.7168 4.7168 4.7273 4.7273 8.6491 8.6491 9.3323 9.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1824 ( 4313 PWs) bands (ev): -18.0647 -18.0644 -17.5893 -17.5884 -17.2924 -17.2919 -14.1439 -14.1429 -14.0589 -14.0569 -13.9420 -13.9409 -2.7990 -2.7882 -2.6198 -2.6129 -2.4108 -2.3999 -1.9812 -1.9808 -1.8641 -1.8608 -1.5090 -1.5017 -1.3688 -1.3628 -0.8531 -0.8460 -0.6002 -0.5929 -0.0369 -0.0345 0.7042 0.7118 1.0742 1.0841 1.2351 1.2493 1.6226 1.6354 1.8808 1.8970 2.4929 2.4989 3.3826 3.3863 3.9674 3.9715 4.1249 4.1255 4.6393 4.6523 4.9674 4.9702 8.6281 8.6322 9.2839 9.2870 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 0.2436 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3648 ( 4270 PWs) bands (ev): -17.9466 -17.9460 -17.7768 -17.7760 -17.2258 -17.2256 -14.1312 -14.1294 -14.1041 -14.1019 -13.9056 -13.9053 -2.8880 -2.8781 -2.8405 -2.8319 -2.1441 -2.1343 -2.0190 -2.0189 -2.0123 -2.0106 -1.7899 -1.7810 -0.8993 -0.8927 -0.6499 -0.6463 -0.6109 -0.6041 -0.2242 -0.2238 1.0881 1.0930 1.1290 1.1350 1.4447 1.4473 1.5417 1.5541 1.9944 2.0021 2.1364 2.1437 2.6822 2.6832 4.1464 4.1474 4.4315 4.4386 4.6267 4.6373 5.1645 5.1646 8.7224 8.7276 9.0337 9.0380 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 0.0624 0.0582 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 ( 4318 PWs) bands (ev): -18.0588 -18.0585 -17.4525 -17.4518 -17.4346 -17.4341 -14.2015 -14.2011 -14.0188 -14.0181 -13.9284 -13.9280 -2.8696 -2.8647 -2.6639 -2.6589 -2.3266 -2.3243 -1.9728 -1.9696 -1.8308 -1.8292 -1.5351 -1.5347 -1.4566 -1.4562 -0.7844 -0.7773 -0.7406 -0.7378 0.2559 0.2573 0.3585 0.3607 1.1372 1.1425 1.2190 1.2263 1.7083 1.7113 1.9848 1.9854 2.8176 2.8189 3.5404 3.5415 3.9367 3.9409 3.9728 3.9758 4.6848 4.6904 4.7104 4.7173 8.5842 8.5854 9.2399 9.2419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1824 ( 4301 PWs) bands (ev): -18.0215 -18.0210 -17.5871 -17.5863 -17.3392 -17.3386 -14.1771 -14.1763 -14.0801 -14.0787 -13.8907 -13.8901 -2.9518 -2.9484 -2.5954 -2.5881 -2.5016 -2.4992 -2.0476 -2.0427 -1.8367 -1.8352 -1.4458 -1.4401 -1.2635 -1.2626 -0.8722 -0.8648 -0.5554 -0.5494 0.0222 0.0254 0.5991 0.6056 1.1058 1.1119 1.3599 1.3689 1.6270 1.6343 2.0306 2.0365 2.5608 2.5670 3.4485 3.4548 3.8766 3.8778 4.2104 4.2141 4.5949 4.6055 4.8856 4.8892 8.5384 8.5422 9.2941 9.2972 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 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3648 ( 4312 PWs) bands (ev): -17.9153 -17.9147 -17.7547 -17.7539 -17.2797 -17.2792 -14.1705 -14.1698 -14.1089 -14.1078 -13.8667 -13.8664 -3.0061 -3.0036 -2.8257 -2.8211 -2.3222 -2.3197 -2.1885 -2.1873 -1.8416 -1.8383 -1.5768 -1.5716 -0.8960 -0.8936 -0.7107 -0.7070 -0.4399 -0.4362 -0.2866 -0.2854 0.9480 0.9563 1.1087 1.1174 1.4219 1.4301 1.6528 1.6622 1.9995 2.0021 2.4234 2.4269 2.8730 2.8767 4.1180 4.1232 4.4220 4.4296 4.5671 4.5767 5.0278 5.0300 8.5420 8.5450 9.0259 9.0266 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 0.3488 0.2681 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 ( 4318 PWs) bands (ev): -17.9298 -17.9291 -17.5583 -17.5575 -17.4621 -17.4617 -14.2455 -14.2449 -14.0641 -14.0633 -13.8435 -13.8432 -3.0663 -3.0608 -2.8436 -2.8372 -2.4314 -2.4299 -1.9962 -1.9935 -1.8822 -1.8794 -1.5313 -1.5306 -1.2280 -1.2264 -0.6981 -0.6948 -0.6585 -0.6506 0.3250 0.3281 0.4831 0.4873 1.2411 1.2466 1.4038 1.4153 1.5983 1.6050 2.0284 2.0289 2.9568 2.9581 3.4353 3.4375 4.0070 4.0151 4.1019 4.1061 4.6161 4.6215 4.7128 4.7229 8.4445 8.4456 9.0500 9.0521 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 0.9995 0.9990 0.6359 0.5631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1824 ( 4309 PWs) bands (ev): -17.9116 -17.9110 -17.5698 -17.5694 -17.4691 -17.4685 -14.2286 -14.2279 -14.0995 -14.0985 -13.8267 -13.8264 -3.1450 -3.1413 -2.7443 -2.7408 -2.5609 -2.5539 -2.1917 -2.1900 -1.7611 -1.7606 -1.2760 -1.2722 -1.1613 -1.1589 -0.9039 -0.8942 -0.4520 -0.4462 0.1675 0.1722 0.5215 0.5259 1.1918 1.2010 1.4943 1.5039 1.5787 1.5866 2.0348 2.0352 2.9610 2.9689 3.5340 3.5425 3.7974 3.8058 4.3377 4.3416 4.5256 4.5318 4.6845 4.6881 8.4429 8.4460 9.1997 9.2050 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 0.3648 ( 4312 PWs) bands (ev): -17.8463 -17.8458 -17.6812 -17.6805 -17.4219 -17.4211 -14.2702 -14.2695 -14.0631 -14.0620 -13.8263 -13.8259 -3.1858 -3.1815 -2.9396 -2.9333 -2.4102 -2.4077 -2.1733 -2.1728 -1.8370 -1.8344 -1.4021 -1.3971 -0.9652 -0.9625 -0.6548 -0.6473 -0.4071 -0.4000 -0.1728 -0.1677 0.8734 0.8796 1.0852 1.0958 1.4325 1.4392 1.6836 1.6889 2.0035 2.0042 2.9894 2.9979 3.3360 3.3445 4.0066 4.0105 4.3317 4.3363 4.4603 4.4672 4.7018 4.7057 8.4495 8.4518 9.2580 9.2603 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 0.9995 0.9993 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 ( 4320 PWs) bands (ev): -17.8021 -17.8021 -17.6756 -17.6756 -17.4743 -17.4743 -14.2510 -14.2510 -14.0916 -14.0916 -13.8112 -13.8112 -3.0859 -3.0859 -2.9964 -2.9964 -2.4813 -2.4813 -2.0151 -2.0151 -1.9008 -1.9008 -1.5184 -1.5184 -1.1093 -1.1093 -0.7144 -0.7144 -0.5485 -0.5485 0.4581 0.4581 0.4954 0.4954 1.2900 1.2900 1.4582 1.4582 1.5849 1.5849 1.9188 1.9188 3.0522 3.0522 3.3834 3.3834 4.0751 4.0751 4.2040 4.2040 4.5876 4.5876 4.7333 4.7333 8.3583 8.3583 8.9564 8.9564 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 0.9261 0.9261 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1824 ( 4310 PWs) bands (ev): -17.7965 -17.7961 -17.6617 -17.6610 -17.4925 -17.4922 -14.2862 -14.2854 -14.0575 -14.0562 -13.8164 -13.8159 -3.2583 -3.2525 -2.6963 -2.6903 -2.6071 -2.6014 -2.3529 -2.3524 -1.5745 -1.5734 -1.3533 -1.3461 -1.1715 -1.1672 -0.9090 -0.9016 -0.4052 -0.4000 0.2632 0.2678 0.6329 0.6377 1.2857 1.2932 1.4328 1.4349 1.6162 1.6171 1.9512 1.9513 3.1713 3.1778 3.4747 3.4784 3.8917 3.8979 4.2917 4.2968 4.5471 4.5501 4.6263 4.6300 8.3603 8.3630 9.1139 9.1175 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 0.3648 ( 4306 PWs) bands (ev): -17.7877 -17.7874 -17.6255 -17.6249 -17.5341 -17.5337 -14.3269 -14.3265 -14.0152 -14.0145 -13.8253 -13.8249 -3.2616 -3.2557 -3.0318 -3.0257 -2.3279 -2.3225 -2.2119 -2.2097 -1.7257 -1.7248 -1.5629 -1.5588 -0.9303 -0.9250 -0.6786 -0.6742 -0.4229 -0.4194 -0.0335 -0.0304 0.8782 0.8854 1.1802 1.1923 1.4012 1.4045 1.6651 1.6654 2.0010 2.0012 3.3947 3.4043 3.6044 3.6134 3.7948 3.8054 4.2067 4.2140 4.4480 4.4584 4.5117 4.5208 8.4276 8.4294 9.3350 9.3390 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 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4304 PWs) bands (ev): -17.9699 -17.9693 -17.5093 -17.5087 -17.4698 -17.4697 -14.2355 -14.2347 -14.0566 -14.0555 -13.8602 -13.8598 -3.0378 -3.0330 -2.7413 -2.7359 -2.5066 -2.5057 -1.8897 -1.8884 -1.8825 -1.8790 -1.5009 -1.4989 -1.3478 -1.3463 -0.6944 -0.6907 -0.6749 -0.6683 0.2372 0.2395 0.4790 0.4796 1.1951 1.1997 1.3800 1.3903 1.6364 1.6419 2.0527 2.0533 2.9093 2.9099 3.4512 3.4538 4.0158 4.0197 4.0340 4.0384 4.6525 4.6580 4.7031 4.7084 8.4948 8.4961 9.0514 9.0516 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 0.9990 0.9986 0.9961 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1824 ( 4313 PWs) bands (ev): -17.9381 -17.9375 -17.6017 -17.6011 -17.4093 -17.4086 -14.2484 -14.2480 -14.0508 -14.0501 -13.8544 -13.8540 -3.1170 -3.1131 -2.7101 -2.7074 -2.5187 -2.5120 -2.1168 -2.1156 -1.7834 -1.7811 -1.3647 -1.3602 -1.2370 -1.2363 -0.8537 -0.8462 -0.4949 -0.4894 0.0939 0.0968 0.6278 0.6329 1.1855 1.1922 1.4433 1.4520 1.6098 1.6158 2.0467 2.0477 2.7743 2.7803 3.5730 3.5795 3.8140 3.8181 4.2367 4.2430 4.5550 4.5593 4.7847 4.7904 8.4232 8.4271 9.1522 9.1549 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3648 ( 4297 PWs) bands (ev): -17.8515 -17.8509 -17.7275 -17.7269 -17.3699 -17.3692 -14.2670 -14.2665 -14.0449 -14.0438 -13.8448 -13.8443 -3.1248 -3.1214 -2.9463 -2.9432 -2.3886 -2.3848 -2.1510 -2.1480 -1.8238 -1.8208 -1.4458 -1.4414 -0.9451 -0.9429 -0.7063 -0.7005 -0.4472 -0.4415 -0.1903 -0.1878 0.9101 0.9161 1.1670 1.1748 1.3654 1.3686 1.7225 1.7262 1.9771 1.9783 2.8233 2.8310 3.1921 3.1991 4.0442 4.0504 4.3737 4.3811 4.4847 4.4908 4.8036 4.8078 8.4119 8.4151 9.1588 9.1607 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 0.9919 0.9872 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 ( 4304 PWs) bands (ev): -17.8243 -17.8237 -17.6252 -17.6245 -17.5039 -17.5037 -14.2358 -14.2349 -14.1098 -14.1087 -13.8087 -13.8084 -3.0944 -3.0898 -2.9365 -2.9316 -2.6734 -2.6717 -1.8795 -1.8753 -1.8412 -1.8375 -1.4672 -1.4654 -1.2285 -1.2265 -0.6635 -0.6596 -0.5302 -0.5231 0.3391 0.3415 0.5059 0.5077 1.2180 1.2203 1.5072 1.5141 1.6315 1.6353 1.9135 1.9151 3.0584 3.0613 3.3403 3.3436 4.1008 4.1051 4.1816 4.1860 4.6466 4.6510 4.7174 4.7236 8.4092 8.4101 8.8107 8.8111 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 0.6543 0.5801 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1824 ( 4302 PWs) bands (ev): -17.8164 -17.8158 -17.6064 -17.6060 -17.5283 -17.5281 -14.2779 -14.2774 -14.0665 -14.0657 -13.8145 -13.8143 -3.2182 -3.2141 -2.8573 -2.8545 -2.6319 -2.6252 -2.1378 -2.1350 -1.6516 -1.6495 -1.3209 -1.3151 -1.1767 -1.1747 -0.8826 -0.8767 -0.3772 -0.3722 0.1735 0.1754 0.6288 0.6326 1.2303 1.2371 1.4917 1.4944 1.6259 1.6296 1.9507 1.9515 3.1462 3.1531 3.4650 3.4690 3.9464 3.9531 4.2852 4.2881 4.5367 4.5424 4.6429 4.6449 8.4044 8.4073 8.9812 8.9856 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 0.3648 ( 4304 PWs) bands (ev): -17.7814 -17.7811 -17.6444 -17.6439 -17.5213 -17.5206 -14.3339 -14.3335 -13.9986 -13.9975 -13.8356 -13.8349 -3.2506 -3.2463 -3.0723 -3.0680 -2.3425 -2.3377 -2.0769 -2.0750 -1.8519 -1.8499 -1.5045 -1.5002 -0.9219 -0.9160 -0.6587 -0.6532 -0.4279 -0.4229 -0.1286 -0.1249 0.9327 0.9391 1.1762 1.1868 1.4212 1.4259 1.6560 1.6590 1.9891 1.9897 3.3181 3.3259 3.6171 3.6251 3.8896 3.8907 4.2403 4.2453 4.3843 4.3884 4.5241 4.5269 8.4449 8.4469 9.2612 9.2641 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 0.0001 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 ( 4290 PWs) bands (ev): -17.7027 -17.7019 -17.7019 -17.7016 -17.5509 -17.5509 -14.1815 -14.1808 -14.1808 -14.1792 -13.7918 -13.7918 -3.0109 -3.0109 -3.0108 -3.0028 -2.8871 -2.8871 -1.8346 -1.8346 -1.7392 -1.7392 -1.3425 -1.3417 -1.3417 -1.3382 -0.5512 -0.5376 -0.5375 -0.5375 0.4088 0.4107 0.4110 0.4110 1.1536 1.1536 1.5660 1.5660 1.7661 1.7707 1.7717 1.7717 3.1868 3.1868 3.1898 3.1978 4.1600 4.1600 4.2217 4.2217 4.7165 4.7166 4.7198 4.7198 8.5170 8.5170 8.5210 8.5222 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 0.0239 0.0239 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1824 ( 4293 PWs) bands (ev): -17.7107 -17.7105 -17.6776 -17.6773 -17.5631 -17.5630 -14.2960 -14.2956 -14.0550 -14.0546 -13.8096 -13.8096 -3.2243 -3.2205 -2.9672 -2.9665 -2.6828 -2.6784 -2.0391 -2.0333 -1.5719 -1.5700 -1.3523 -1.3450 -1.2087 -1.2067 -0.8784 -0.8751 -0.3439 -0.3358 0.1821 0.1841 0.6646 0.6669 1.2181 1.2221 1.5184 1.5212 1.6581 1.6645 1.8911 1.8917 3.3136 3.3143 3.3151 3.3251 4.0765 4.0822 4.2407 4.2456 4.5508 4.5533 4.6350 4.6387 8.4264 8.4292 8.7968 8.8016 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 0.9190 0.8818 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3648 ( 4311 PWs) bands (ev): -17.7107 -17.7106 -17.6386 -17.6384 -17.5958 -17.5956 -14.3661 -14.3660 -13.9445 -13.9443 -13.8614 -13.8613 -3.2734 -3.2700 -3.1546 -3.1524 -2.2917 -2.2878 -1.9929 -1.9890 -1.7956 -1.7930 -1.6699 -1.6658 -0.8969 -0.8893 -0.5731 -0.5729 -0.5183 -0.5105 -0.1332 -0.1321 0.9864 0.9929 1.2308 1.2415 1.4828 1.4930 1.5709 1.5791 1.9783 1.9784 3.6028 3.6039 3.6290 3.6362 3.9189 3.9196 4.2017 4.2032 4.2698 4.2704 4.4224 4.4261 8.4776 8.4785 9.1525 9.1555 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 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1824 ( 4301 PWs) bands (ev): -18.0188 -18.0183 -17.5982 -17.5974 -17.3300 -17.3295 -14.2122 -14.2119 -14.0218 -14.0206 -13.9144 -13.9135 -2.9787 -2.9739 -2.5357 -2.5342 -2.4939 -2.4907 -2.0916 -2.0881 -1.7544 -1.7510 -1.5371 -1.5331 -1.2847 -1.2792 -0.8609 -0.8539 -0.5723 -0.5660 0.0142 0.0170 0.6905 0.6973 1.1190 1.1273 1.3224 1.3343 1.6375 1.6436 2.0280 2.0336 2.5135 2.5193 3.4758 3.4806 3.8800 3.8829 4.1750 4.1809 4.6050 4.6141 4.9000 4.9046 8.5066 8.5108 9.2002 9.2013 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 0.0080 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3648 ( 4312 PWs) bands (ev): -17.9097 -17.9091 -17.7634 -17.7626 -17.2762 -17.2757 -14.2004 -14.2000 -14.0705 -14.0696 -13.8755 -13.8751 -2.9849 -2.9803 -2.8554 -2.8533 -2.3710 -2.3688 -2.1000 -2.0989 -1.8061 -1.8006 -1.6395 -1.6340 -0.9164 -0.9108 -0.6503 -0.6452 -0.5821 -0.5760 -0.2115 -0.2096 0.9484 0.9545 1.2173 1.2228 1.3368 1.3386 1.6977 1.7025 1.9801 1.9829 2.3977 2.4010 2.8728 2.8756 4.1147 4.1200 4.4081 4.4169 4.5864 4.5957 5.0309 5.0338 8.4989 8.5025 9.0205 9.0223 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 0.4067 0.3163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1824 ( 4309 PWs) bands (ev): -17.8915 -17.8909 -17.6446 -17.6441 -17.4122 -17.4118 -14.2857 -14.2852 -14.0130 -14.0120 -13.8583 -13.8578 -3.1978 -3.1920 -2.5791 -2.5739 -2.5477 -2.5393 -2.3151 -2.3133 -1.6351 -1.6331 -1.3964 -1.3907 -1.2862 -1.2853 -0.8627 -0.8562 -0.4938 -0.4897 0.1739 0.1779 0.7149 0.7207 1.2610 1.2666 1.3906 1.4013 1.6232 1.6269 2.0063 2.0069 2.8270 2.8317 3.6528 3.6560 3.7885 3.7893 4.1919 4.2003 4.5609 4.5628 4.7755 4.7830 8.3468 8.3508 9.1520 9.1539 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 0.0023 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3648 ( 4312 PWs) bands (ev): -17.8093 -17.8090 -17.7388 -17.7384 -17.3995 -17.3989 -14.2976 -14.2975 -14.0181 -14.0175 -13.8446 -13.8442 -3.1662 -3.1600 -2.9776 -2.9731 -2.4057 -2.4014 -2.1315 -2.1290 -1.7764 -1.7718 -1.4816 -1.4777 -0.9915 -0.9870 -0.6903 -0.6854 -0.4994 -0.4968 -0.0626 -0.0591 0.8921 0.9002 1.2334 1.2431 1.3312 1.3362 1.7287 1.7309 1.9667 1.9678 2.9797 2.9872 3.2881 3.2945 3.9859 3.9933 4.3192 4.3284 4.4923 4.5004 4.7284 4.7342 8.3687 8.3719 9.1836 9.1864 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1824 ( 4302 PWs) bands (ev): -17.7968 -17.7963 -17.6620 -17.6617 -17.4916 -17.4912 -14.2930 -14.2925 -14.0442 -14.0434 -13.8225 -13.8222 -3.2384 -3.2333 -2.8105 -2.8080 -2.6355 -2.6292 -2.1616 -2.1588 -1.5971 -1.5947 -1.3696 -1.3641 -1.2222 -1.2193 -0.8635 -0.8577 -0.4031 -0.3979 0.1995 0.2016 0.6717 0.6757 1.2586 1.2619 1.4574 1.4610 1.6455 1.6490 1.9327 1.9334 3.0901 3.0951 3.5125 3.5152 3.9499 3.9531 4.2318 4.2376 4.5393 4.5427 4.6894 4.6932 8.3651 8.3682 8.9880 8.9915 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3648 ( 4304 PWs) bands (ev): -17.7571 -17.7569 -17.6891 -17.6885 -17.5005 -17.4998 -14.3400 -14.3398 -13.9853 -13.9845 -13.8429 -13.8424 -3.2460 -3.2412 -3.0804 -3.0766 -2.3311 -2.3252 -2.0903 -2.0878 -1.8100 -1.8081 -1.5388 -1.5370 -0.9298 -0.9224 -0.6618 -0.6553 -0.4710 -0.4656 -0.0854 -0.0831 0.9364 0.9438 1.2206 1.2319 1.3903 1.3936 1.6686 1.6702 1.9783 1.9790 3.3190 3.3261 3.6105 3.6183 3.8466 3.8545 4.2744 4.2816 4.3666 4.3757 4.5412 4.5470 8.4197 8.4222 9.2261 9.2296 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 4.1095 ev ! total energy = -226.39800376 Ry Harris-Foulkes estimate = -226.39800376 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.31973868 Ry hartree contribution = 86.54071337 Ry xc contribution = -64.91703463 Ry ewald contribution = -128.70166349 Ry smearing contrib. (-TS) = -0.00028033 Ry convergence has been achieved in 20 iterations Writing output data file SiO2.save init_run : 4.42s CPU 2.32s WALL ( 1 calls) electrons : 210.94s CPU 111.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 1.84s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 176.75s CPU 92.88s WALL ( 20 calls) sum_band : 29.32s CPU 15.56s WALL ( 20 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.18s CPU 0.10s WALL ( 21 calls) newd : 4.53s CPU 2.53s WALL ( 21 calls) mix_rho : 0.17s CPU 0.08s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.27s WALL ( 1107 calls) cegterg : 171.11s CPU 89.99s WALL ( 540 calls) Called by sum_band: sum_band:bec : 6.77s CPU 3.46s WALL ( 540 calls) addusdens : 1.45s CPU 0.95s WALL ( 20 calls) Called by *egterg: h_psi : 110.54s CPU 58.78s WALL ( 1972 calls) s_psi : 7.52s CPU 3.92s WALL ( 1972 calls) g_psi : 0.15s CPU 0.08s WALL ( 1405 calls) cdiaghg : 40.21s CPU 20.74s WALL ( 1945 calls) cegterg:over : 6.01s CPU 3.00s WALL ( 1405 calls) cegterg:upda : 3.88s CPU 2.03s WALL ( 1405 calls) cegterg:last : 1.64s CPU 0.86s WALL ( 561 calls) cdiaghg:chol : 2.28s CPU 1.19s WALL ( 1945 calls) cdiaghg:inve : 1.32s CPU 0.70s WALL ( 1945 calls) cdiaghg:para : 2.10s CPU 1.20s WALL ( 3890 calls) Called by h_psi: h_psi:vloc : 92.47s CPU 49.45s WALL ( 1972 calls) h_psi:vnl : 17.90s CPU 9.22s WALL ( 1972 calls) add_vuspsi : 10.30s CPU 5.24s WALL ( 1972 calls) General routines calbec : 10.22s CPU 5.34s WALL ( 2512 calls) fft : 0.52s CPU 0.26s WALL ( 635 calls) ffts : 0.07s CPU 0.04s WALL ( 164 calls) fftw : 102.99s CPU 55.09s WALL ( 406576 calls) interpolate : 0.21s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 47.88s CPU 25.52s WALL ( 407375 calls) PWSCF : 3m38.37s CPU 1m57.01s WALL This run was terminated on: 20:55:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=