Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:38:54 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 2348 1027 157 Max 61 36 10 2352 1046 164 Sum 1921 1123 313 75227 33183 5147 bravais-lattice index = 14 lattice parameter (alat) = 9.2869 a.u. unit-cell volume = 763.1119 (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)= 9.286945 celldm(2)= 1.000000 celldm(3)= 1.100117 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 1.100117 ) 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 0.908994 ) 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 ) ( 0.3667057 ) 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 ) ( -0.3667057 ) 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 ) ( 0.3667057 ) 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 ) ( -0.3667057 ) 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 0.1817988), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3635976), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1817988), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3635976), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1817988), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3635976), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1817988), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3635976), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1817988), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3635976), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1817988), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3635976), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1817988), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3635976), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1817988), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3635976), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1817988), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3635976), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1817988), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3635976), 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: 75227 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 33183 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 270, 58) NL pseudopotentials 0.26 Mb ( 135, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2352) G-vector shells 0.01 Mb ( 1034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 270, 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 4.1 secs per-process dynamical memory: 34.0 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 10.8 secs total energy = -225.76457515 Ry Harris-Foulkes estimate = -226.72317069 Ry estimated scf accuracy < 2.40819504 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 2.3 total cpu time spent up to now is 14.7 secs total energy = -225.67784142 Ry Harris-Foulkes estimate = -225.94695382 Ry estimated scf accuracy < 0.50880774 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.6 total cpu time spent up to now is 22.1 secs total energy = -225.97104285 Ry Harris-Foulkes estimate = -226.20133840 Ry estimated scf accuracy < 0.41087486 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 3.4 total cpu time spent up to now is 26.3 secs total energy = -226.03054010 Ry Harris-Foulkes estimate = -226.03292745 Ry estimated scf accuracy < 0.02980071 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 4.5 total cpu time spent up to now is 34.2 secs total energy = -226.08931930 Ry Harris-Foulkes estimate = -226.16668228 Ry estimated scf accuracy < 0.26326761 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 3.3 total cpu time spent up to now is 40.3 secs total energy = -226.07560236 Ry Harris-Foulkes estimate = -226.10318441 Ry estimated scf accuracy < 0.05993104 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44.5 secs total energy = -226.07821951 Ry Harris-Foulkes estimate = -226.08032986 Ry estimated scf accuracy < 0.00812395 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 4.7 total cpu time spent up to now is 51.2 secs total energy = -226.08469334 Ry Harris-Foulkes estimate = -226.08493855 Ry estimated scf accuracy < 0.00037639 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 5.1 total cpu time spent up to now is 58.2 secs total energy = -226.08481809 Ry Harris-Foulkes estimate = -226.08484488 Ry estimated scf accuracy < 0.00005146 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.3 total cpu time spent up to now is 62.7 secs total energy = -226.08483108 Ry Harris-Foulkes estimate = -226.08482958 Ry estimated scf accuracy < 0.00000221 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 69.9 secs total energy = -226.08483527 Ry Harris-Foulkes estimate = -226.08483518 Ry estimated scf accuracy < 0.00000065 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 73.4 secs total energy = -226.08483474 Ry Harris-Foulkes estimate = -226.08483531 Ry estimated scf accuracy < 0.00000085 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 79.6 secs total energy = -226.08483529 Ry Harris-Foulkes estimate = -226.08483507 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 83.7 secs total energy = -226.08483492 Ry Harris-Foulkes estimate = -226.08483532 Ry estimated scf accuracy < 0.00000078 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 89.5 secs total energy = -226.08483502 Ry Harris-Foulkes estimate = -226.08483501 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 92.9 secs total energy = -226.08483501 Ry Harris-Foulkes estimate = -226.08483502 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 1.1 total cpu time spent up to now is 96.4 secs total energy = -226.08483500 Ry Harris-Foulkes estimate = -226.08483501 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4145 PWs) bands (ev): -16.9072 -16.9072 -15.3792 -15.3792 -15.3791 -15.3791 -14.7333 -14.7333 -14.7083 -14.7083 -14.7045 -14.7045 -5.7027 -5.7027 -5.7025 -5.7025 -2.8812 -2.8812 -2.8749 -2.8749 -2.6903 -2.6903 -2.6838 -2.6838 -0.4111 -0.4111 -0.4101 -0.4101 -0.1842 -0.1842 0.0772 0.0772 1.0255 1.0255 1.0512 1.0512 1.0710 1.0710 1.5170 1.5170 1.5192 1.5192 1.8399 1.8399 2.2013 2.2013 2.2118 2.2118 8.5191 8.5191 11.8539 11.8539 11.8703 11.8703 12.3096 12.3096 12.3119 12.3119 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 0.1818 ( 4138 PWs) bands (ev): -16.8290 -16.8289 -15.8246 -15.8245 -14.9988 -14.9988 -14.7334 -14.7316 -14.7197 -14.7154 -14.6956 -14.6930 -6.3709 -6.3708 -4.8795 -4.8792 -3.0436 -3.0399 -2.9391 -2.9318 -2.9090 -2.9089 -2.3785 -2.3737 -0.4983 -0.4964 -0.2170 -0.2166 -0.1277 -0.1270 0.2030 0.2107 0.8508 0.8512 0.9572 0.9737 1.0252 1.0398 1.1404 1.1406 1.4919 1.4973 1.9374 1.9417 2.2467 2.2521 2.3965 2.4072 8.9136 8.9137 11.7023 11.7210 11.8711 11.8755 11.9242 11.9263 12.6451 12.6501 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 0.3636 ( 4186 PWs) bands (ev): -16.6025 -16.6025 -16.2533 -16.2532 -14.7751 -14.7751 -14.7315 -14.7284 -14.7273 -14.7233 -14.6866 -14.6857 -6.7479 -6.7479 -4.0647 -4.0644 -3.4205 -3.4197 -3.0631 -3.0560 -3.0381 -3.0331 -2.1325 -2.1306 -0.3431 -0.3403 -0.1140 -0.1134 -0.0745 -0.0713 0.4086 0.4104 0.6054 0.6142 0.6762 0.6797 0.8090 0.8274 0.9982 1.0027 1.3343 1.3358 2.1790 2.1873 2.3949 2.4083 2.4107 2.4122 9.8931 9.8932 11.0397 11.0400 11.6452 11.6459 11.9803 11.9959 12.6944 12.7065 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 ( 4153 PWs) bands (ev): -16.8257 -16.8257 -15.4719 -15.4711 -15.3686 -15.3671 -14.7608 -14.7592 -14.7245 -14.7210 -14.7091 -14.7062 -5.7423 -5.7407 -5.5216 -5.5208 -2.9179 -2.9110 -2.8819 -2.8788 -2.8050 -2.8029 -2.5334 -2.5281 -0.5447 -0.5355 -0.3528 -0.3512 -0.1545 -0.1508 0.2417 0.2511 0.7654 0.7659 0.9964 1.0148 1.0405 1.0576 1.4581 1.4644 1.5171 1.5223 1.7389 1.7443 2.2588 2.2641 2.2959 2.2988 8.9438 8.9438 11.8307 11.8414 11.8935 11.9069 12.3489 12.3549 12.4547 12.4620 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 0.1818 ( 4143 PWs) bands (ev): -16.7518 -16.7517 -15.8236 -15.8234 -15.0795 -15.0789 -14.7557 -14.7537 -14.7363 -14.7332 -14.7043 -14.7016 -6.2271 -6.2268 -4.8888 -4.8878 -3.2093 -3.2027 -2.9195 -2.9152 -2.7096 -2.7052 -2.4296 -2.4258 -0.6028 -0.5958 -0.2091 -0.2069 -0.0873 -0.0830 0.2798 0.2864 0.6229 0.6289 0.9450 0.9570 1.0430 1.0569 1.1942 1.1992 1.5726 1.5775 1.8361 1.8428 2.1943 2.1984 2.4342 2.4434 9.2915 9.2916 11.7161 11.7315 11.9268 11.9348 12.0300 12.0352 12.7208 12.7294 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 0.3636 ( 4156 PWs) bands (ev): -16.5407 -16.5405 -16.2117 -16.2116 -14.8869 -14.8865 -14.7595 -14.7560 -14.7385 -14.7344 -14.7004 -14.6990 -6.5491 -6.5490 -4.1704 -4.1689 -3.5885 -3.5835 -2.9681 -2.9628 -2.8651 -2.8592 -2.1936 -2.1918 -0.4834 -0.4791 -0.2054 -0.2015 -0.0557 -0.0547 0.3147 0.3204 0.5021 0.5067 0.8724 0.8823 0.9072 0.9195 1.1268 1.1333 1.4075 1.4131 2.0707 2.0784 2.3329 2.3388 2.3569 2.3626 10.1729 10.1733 11.1780 11.1791 11.8136 11.8159 12.0103 12.0263 12.7460 12.7581 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 ( 4140 PWs) bands (ev): -16.6067 -16.6066 -15.7284 -15.7277 -15.3447 -15.3431 -14.7893 -14.7883 -14.7507 -14.7469 -14.7257 -14.7230 -5.8164 -5.8149 -5.1027 -5.1017 -3.1472 -3.1463 -2.9235 -2.9182 -2.8445 -2.8420 -2.2270 -2.2239 -0.6315 -0.6223 -0.2584 -0.2520 -0.1223 -0.1182 0.2530 0.2552 0.4394 0.4448 0.8656 0.8744 0.9563 0.9619 1.4175 1.4222 1.5025 1.5059 1.6973 1.6994 2.2765 2.2831 2.4315 2.4334 9.9467 9.9472 11.8565 11.8637 11.9798 11.9901 12.4703 12.4752 12.8190 12.8256 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 0.1818 ( 4153 PWs) bands (ev): -16.5501 -16.5498 -15.8629 -15.8626 -15.2644 -15.2627 -14.7874 -14.7869 -14.7614 -14.7609 -14.7209 -14.7189 -5.9374 -5.9363 -4.8600 -4.8591 -3.4411 -3.4354 -2.8748 -2.8706 -2.6262 -2.6237 -2.3394 -2.3358 -0.7009 -0.6932 -0.2805 -0.2733 -0.0320 -0.0301 0.2370 0.2427 0.5553 0.5607 0.8362 0.8453 0.9507 0.9595 1.3767 1.3838 1.5858 1.5943 1.7006 1.7117 2.2297 2.2348 2.3899 2.3971 10.2106 10.2107 11.7417 11.7515 11.9880 11.9961 12.4586 12.4636 12.8244 12.8289 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 0.3636 ( 4148 PWs) bands (ev): -16.4125 -16.4121 -16.0757 -16.0754 -15.1976 -15.1966 -14.7989 -14.7968 -14.7498 -14.7472 -14.7197 -14.7185 -6.0652 -6.0645 -4.4679 -4.4671 -3.7724 -3.7678 -2.8426 -2.8380 -2.5858 -2.5822 -2.3415 -2.3399 -0.6634 -0.6589 -0.4824 -0.4793 0.0814 0.0875 0.2618 0.2635 0.5072 0.5101 0.9514 0.9648 1.0797 1.0922 1.2977 1.3061 1.5449 1.5496 1.8812 1.8891 2.1027 2.1081 2.3167 2.3190 10.8980 10.8986 11.4777 11.4805 12.0517 12.0650 12.2366 12.2412 12.9630 12.9712 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 ( 4132 PWs) bands (ev): -16.4168 -16.4168 -15.9420 -15.9420 -15.3311 -15.3311 -14.7963 -14.7963 -14.7595 -14.7595 -14.7362 -14.7362 -5.8511 -5.8511 -4.8404 -4.8404 -3.3355 -3.3355 -2.8975 -2.8975 -2.8712 -2.8712 -2.0568 -2.0568 -0.5593 -0.5593 -0.3928 -0.3928 -0.1522 -0.1522 0.2437 0.2437 0.4339 0.4339 0.7736 0.7736 0.8582 0.8582 1.4209 1.4209 1.4921 1.4921 1.7467 1.7467 2.2550 2.2550 2.4873 2.4873 10.7842 10.7842 11.5330 11.5330 12.2482 12.2482 12.2685 12.2685 13.0702 13.0704 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 0.1818 ( 4150 PWs) bands (ev): -16.3951 -16.3946 -15.9308 -15.9308 -15.3750 -15.3731 -14.7972 -14.7962 -14.7658 -14.7641 -14.7311 -14.7293 -5.8012 -5.7995 -4.8030 -4.8020 -3.5750 -3.5706 -2.8920 -2.8891 -2.6360 -2.6351 -2.1837 -2.1826 -0.6098 -0.6044 -0.5087 -0.5028 -0.0332 -0.0253 0.1843 0.1897 0.6080 0.6104 0.7167 0.7241 1.0142 1.0214 1.3581 1.3614 1.5698 1.5769 1.7722 1.7754 2.1422 2.1431 2.4283 2.4314 10.9712 10.9738 11.5954 11.5996 12.1060 12.1148 12.5505 12.5519 13.0035 13.0139 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 0.3636 ( 4172 PWs) bands (ev): -16.3563 -16.3560 -15.9118 -15.9118 -15.4447 -15.4436 -14.8158 -14.8153 -14.7535 -14.7514 -14.7280 -14.7263 -5.7118 -5.7106 -4.7395 -4.7388 -3.8231 -3.8209 -2.8082 -2.8054 -2.4453 -2.4440 -2.4123 -2.4111 -0.6729 -0.6704 -0.6421 -0.6399 0.0748 0.0792 0.3391 0.3432 0.4975 0.5013 0.9305 0.9355 1.2157 1.2213 1.3768 1.3834 1.5555 1.5564 1.8336 1.8347 1.9006 1.9024 2.3459 2.3482 11.3754 11.3786 11.8045 11.8088 12.1683 12.1781 12.4823 12.4890 12.8878 12.8915 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 ( 4144 PWs) bands (ev): -16.6730 -16.6729 -15.6453 -15.6443 -15.3590 -15.3569 -14.7830 -14.7817 -14.7475 -14.7453 -14.7155 -14.7148 -5.8087 -5.8067 -5.1960 -5.1948 -3.1589 -3.1584 -2.9105 -2.9049 -2.7653 -2.7641 -2.3160 -2.3119 -0.5987 -0.5878 -0.3441 -0.3383 -0.0486 -0.0453 0.3498 0.3605 0.3715 0.3723 0.8874 0.8973 1.0867 1.0955 1.2949 1.2994 1.6069 1.6134 1.6522 1.6567 2.2737 2.2777 2.4077 2.4126 9.6544 9.6546 11.8576 11.8663 12.0093 12.0172 12.4688 12.4746 12.6351 12.6418 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 0.1818 ( 4134 PWs) bands (ev): -16.6110 -16.6108 -15.8358 -15.8356 -15.2312 -15.2296 -14.7769 -14.7763 -14.7509 -14.7496 -14.7175 -14.7155 -6.0129 -6.0117 -4.8619 -4.8617 -3.4193 -3.4141 -2.8828 -2.8789 -2.6018 -2.6014 -2.3696 -2.3673 -0.6555 -0.6485 -0.2137 -0.2097 -0.0867 -0.0829 0.1832 0.1858 0.5052 0.5124 0.9448 0.9478 1.0359 1.0412 1.3037 1.3102 1.5996 1.6070 1.7249 1.7327 2.1527 2.1577 2.4511 2.4597 9.9247 9.9251 11.7588 11.7708 12.1555 12.1632 12.3020 12.3111 12.7739 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 = 0.1667 0.2887 0.3636 ( 4144 PWs) bands (ev): -16.4455 -16.4451 -16.1191 -16.1188 -15.1115 -15.1106 -14.7830 -14.7800 -14.7440 -14.7413 -14.7226 -14.7215 -6.2021 -6.2016 -4.3601 -4.3590 -3.7683 -3.7631 -2.8458 -2.8406 -2.6778 -2.6736 -2.2831 -2.2810 -0.6184 -0.6150 -0.3988 -0.3965 0.0501 0.0516 0.1950 0.1963 0.5115 0.5141 0.9373 0.9452 1.0878 1.0950 1.2914 1.2942 1.5135 1.5199 1.8778 1.8847 2.1713 2.1782 2.3321 2.3392 10.6293 10.6303 11.4937 11.4970 11.9621 11.9680 12.3426 12.3539 12.7214 12.7310 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 ( 4156 PWs) bands (ev): -16.4241 -16.4238 -15.9218 -15.9210 -15.3529 -15.3515 -14.7938 -14.7933 -14.7587 -14.7570 -14.7335 -14.7326 -5.8755 -5.8742 -4.7400 -4.7381 -3.5596 -3.5586 -2.8630 -2.8594 -2.7679 -2.7660 -2.0617 -2.0602 -0.5503 -0.5413 -0.3503 -0.3418 -0.2108 -0.2072 0.2831 0.2875 0.4404 0.4427 0.7519 0.7551 0.9306 0.9350 1.2512 1.2560 1.4646 1.4687 1.8566 1.8597 2.2264 2.2302 2.4937 2.4978 10.6706 10.6720 11.7788 11.7834 12.0935 12.0999 12.5069 12.5098 12.9324 12.9355 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 0.1818 ( 4157 PWs) bands (ev): -16.3971 -16.3966 -15.9285 -15.9277 -15.3730 -15.3708 -14.7959 -14.7950 -14.7716 -14.7708 -14.7295 -14.7275 -5.8152 -5.8133 -4.7179 -4.7157 -3.7167 -3.7124 -2.8588 -2.8558 -2.6044 -2.6036 -2.1988 -2.1970 -0.6522 -0.6472 -0.3779 -0.3727 -0.1430 -0.1376 0.3125 0.3144 0.5444 0.5496 0.7390 0.7410 1.0222 1.0256 1.2948 1.2960 1.5568 1.5613 1.8056 1.8080 2.1677 2.1728 2.3963 2.4026 10.8573 10.8589 11.8498 11.8538 12.0244 12.0337 12.6162 12.6182 12.8471 12.8554 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 0.3636 ( 4154 PWs) bands (ev): -16.3500 -16.3496 -15.9369 -15.9361 -15.4139 -15.4125 -14.8118 -14.8103 -14.7615 -14.7602 -14.7368 -14.7360 -5.7064 -5.7048 -4.6922 -4.6898 -3.9143 -3.9106 -2.7594 -2.7558 -2.4879 -2.4854 -2.4082 -2.4064 -0.7076 -0.7058 -0.5140 -0.5117 -0.0203 -0.0165 0.3443 0.3465 0.5710 0.5732 0.8006 0.8048 1.2851 1.2895 1.3960 1.3990 1.6151 1.6176 1.7985 1.8027 1.9842 1.9915 2.2225 2.2285 11.3099 11.3134 11.8309 11.8355 12.1529 12.1625 12.5469 12.5517 12.8790 12.8861 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): -16.1736 -16.1723 -16.1722 -16.1722 -15.3680 -15.3680 -14.7933 -14.7933 -14.7495 -14.7495 -14.7468 -14.7463 -5.9134 -5.9134 -4.1696 -4.1657 -4.1637 -4.1637 -2.7808 -2.7783 -2.7783 -2.7767 -1.9618 -1.9618 -0.4281 -0.4166 -0.4166 -0.4118 -0.3459 -0.3459 0.4650 0.4680 0.4705 0.4705 0.6247 0.6247 0.8064 0.8064 1.2952 1.3015 1.3015 1.3031 2.0852 2.0852 2.0949 2.0960 2.5234 2.5234 11.4430 11.4481 11.4501 11.4501 11.9607 11.9607 12.9101 12.9101 13.0751 13.0757 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 0.1818 ( 4161 PWs) bands (ev): -16.2728 -16.2720 -16.0103 -16.0101 -15.4251 -15.4231 -14.7922 -14.7906 -14.7861 -14.7839 -14.7338 -14.7314 -5.7727 -5.7712 -4.4533 -4.4525 -4.0550 -4.0508 -2.8374 -2.8347 -2.5971 -2.5968 -2.1219 -2.1216 -0.6169 -0.6161 -0.3239 -0.3146 -0.3041 -0.2941 0.4781 0.4786 0.5219 0.5236 0.6034 0.6052 1.0763 1.0792 1.2233 1.2287 1.4727 1.4729 2.0033 2.0122 2.0466 2.0558 2.3919 2.3928 11.4380 11.4415 11.6635 11.6676 12.0832 12.0885 12.8640 12.8651 12.9342 12.9395 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 0.3636 ( 4152 PWs) bands (ev): -16.3167 -16.3164 -15.7998 -15.7990 -15.5841 -15.5822 -14.8168 -14.8158 -14.7750 -14.7744 -14.7472 -14.7464 -5.3965 -5.3941 -4.9062 -4.9043 -4.0241 -4.0224 -2.7111 -2.7076 -2.4574 -2.4571 -2.4399 -2.4380 -0.7363 -0.7362 -0.3120 -0.2986 -0.2871 -0.2728 0.5461 0.5502 0.5778 0.5793 0.5960 0.5966 1.4503 1.4514 1.4526 1.4589 1.6236 1.6256 1.8461 1.8529 1.8879 1.8933 2.0837 2.0857 11.5288 11.5301 12.1078 12.1119 12.3367 12.3425 12.6504 12.6630 12.7315 12.7323 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 0.1925-0.1818 ( 4143 PWs) bands (ev): -16.7523 -16.7522 -15.8197 -15.8195 -15.0903 -15.0896 -14.7562 -14.7559 -14.7211 -14.7199 -14.7096 -14.7072 -6.2282 -6.2276 -4.8889 -4.8880 -3.2127 -3.2069 -2.9205 -2.9162 -2.7242 -2.7199 -2.4011 -2.3975 -0.5743 -0.5687 -0.2230 -0.2223 -0.0842 -0.0802 0.2301 0.2371 0.5764 0.5830 1.0207 1.0320 1.0636 1.0772 1.1728 1.1795 1.6028 1.6080 1.8012 1.8065 2.1650 2.1711 2.4645 2.4745 9.2818 9.2820 11.7571 11.7705 11.9748 11.9859 12.0515 12.0565 12.6567 12.6654 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 0.1925-0.3636 ( 4156 PWs) bands (ev): -16.5419 -16.5417 -16.2095 -16.2093 -14.8967 -14.8963 -14.7584 -14.7556 -14.7274 -14.7243 -14.7029 -14.7014 -6.5496 -6.5494 -4.1722 -4.1698 -3.5874 -3.5825 -2.9654 -2.9597 -2.8731 -2.8677 -2.1821 -2.1802 -0.4766 -0.4736 -0.1994 -0.1963 -0.0527 -0.0519 0.2862 0.2889 0.4712 0.4728 0.8612 0.8699 0.9928 1.0052 1.1002 1.1081 1.4085 1.4141 2.0680 2.0761 2.2419 2.2499 2.4423 2.4497 10.1468 10.1472 11.2336 11.2352 11.7720 11.7762 12.1278 12.1434 12.6394 12.6524 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 0.3849-0.1818 ( 4153 PWs) bands (ev): -16.5537 -16.5534 -15.8430 -15.8427 -15.2972 -15.2955 -14.7817 -14.7805 -14.7439 -14.7414 -14.7285 -14.7266 -5.9409 -5.9394 -4.8616 -4.8609 -3.4414 -3.4369 -2.9124 -2.9088 -2.6074 -2.6059 -2.2860 -2.2849 -0.6335 -0.6268 -0.2657 -0.2603 -0.0854 -0.0838 0.0512 0.0557 0.5232 0.5307 0.9405 0.9531 1.0874 1.0921 1.3459 1.3493 1.4985 1.5021 1.8098 1.8139 2.0746 2.0785 2.4849 2.4917 10.1760 10.1770 11.8095 11.8189 12.1864 12.1883 12.5727 12.5827 12.7861 12.7961 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 0.3849-0.3636 ( 4148 PWs) bands (ev): -16.4181 -16.4177 -16.0636 -16.0632 -15.2150 -15.2141 -14.7924 -14.7901 -14.7417 -14.7405 -14.7226 -14.7212 -6.0669 -6.0662 -4.4735 -4.4715 -3.7656 -3.7615 -2.8632 -2.8592 -2.5880 -2.5861 -2.3011 -2.2987 -0.6388 -0.6364 -0.5022 -0.5007 0.1162 0.1205 0.1825 0.1843 0.4465 0.4518 1.0255 1.0371 1.1337 1.1411 1.3259 1.3291 1.5663 1.5727 1.7461 1.7491 2.0630 2.0651 2.4079 2.4122 10.7786 10.7795 11.7605 11.7632 11.9855 11.9923 12.5007 12.5102 12.6146 12.6249 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 0.4811-0.1818 ( 4157 PWs) bands (ev): -16.3998 -16.3993 -15.9192 -15.9183 -15.3845 -15.3824 -14.7917 -14.7903 -14.7706 -14.7700 -14.7296 -14.7278 -5.8163 -5.8144 -4.7190 -4.7172 -3.7161 -3.7121 -2.8677 -2.8648 -2.5992 -2.5986 -2.1830 -2.1822 -0.6157 -0.6109 -0.4002 -0.3968 -0.1626 -0.1592 0.2534 0.2572 0.5366 0.5423 0.7696 0.7774 1.1122 1.1156 1.2537 1.2576 1.5074 1.5084 1.8855 1.8901 2.0824 2.0855 2.4330 2.4379 10.8456 10.8476 11.7690 11.7757 12.3182 12.3243 12.4815 12.4861 12.8826 12.8876 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 0.4811-0.3636 ( 4154 PWs) bands (ev): -16.3522 -16.3518 -15.9300 -15.9292 -15.4216 -15.4203 -14.8089 -14.8072 -14.7611 -14.7600 -14.7373 -14.7359 -5.7070 -5.7055 -4.6938 -4.6917 -3.9117 -3.9085 -2.7680 -2.7645 -2.4932 -2.4914 -2.3887 -2.3865 -0.7011 -0.6993 -0.5188 -0.5168 -0.0269 -0.0247 0.3439 0.3460 0.5233 0.5269 0.8520 0.8559 1.2753 1.2777 1.4549 1.4582 1.6180 1.6205 1.7187 1.7215 1.9736 1.9741 2.2631 2.2676 11.2529 11.2551 11.9486 11.9530 12.2072 12.2104 12.5438 12.5480 12.7255 12.7296 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 5.5936 ev ! total energy = -226.08483500 Ry Harris-Foulkes estimate = -226.08483501 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.26110409 Ry hartree contribution = 78.19254975 Ry xc contribution = -60.93689884 Ry ewald contribution = -139.07938182 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 2.17s CPU 2.65s WALL ( 1 calls) electrons : 96.89s CPU 98.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.94s WALL ( 1 calls) potinit : 0.06s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 85.23s CPU 86.15s WALL ( 18 calls) sum_band : 10.70s CPU 10.84s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.11s CPU 0.12s WALL ( 19 calls) newd : 0.70s CPU 0.72s WALL ( 19 calls) mix_rho : 0.10s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.13s WALL ( 999 calls) cegterg : 83.84s CPU 84.74s WALL ( 486 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.41s WALL ( 486 calls) addusdens : 0.34s CPU 0.33s WALL ( 18 calls) Called by *egterg: h_psi : 56.62s CPU 58.04s WALL ( 2066 calls) s_psi : 2.51s CPU 2.53s WALL ( 2066 calls) g_psi : 0.10s CPU 0.10s WALL ( 1553 calls) cdiaghg : 17.37s CPU 16.91s WALL ( 2039 calls) cegterg:over : 3.32s CPU 2.97s WALL ( 1553 calls) cegterg:upda : 1.01s CPU 1.60s WALL ( 1553 calls) cegterg:last : 0.56s CPU 0.80s WALL ( 515 calls) Called by h_psi: h_psi:vloc : 52.83s CPU 53.55s WALL ( 2066 calls) h_psi:vnl : 3.75s CPU 4.39s WALL ( 2066 calls) add_vuspsi : 1.35s CPU 1.91s WALL ( 2066 calls) General routines calbec : 3.18s CPU 3.16s WALL ( 2552 calls) fft : 0.31s CPU 0.34s WALL ( 573 calls) ffts : 0.04s CPU 0.04s WALL ( 148 calls) fftw : 60.98s CPU 59.26s WALL ( 393264 calls) interpolate : 0.11s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 55.27s CPU 35.42s WALL ( 393985 calls) PWSCF : 1m41.72s CPU 1m47.97s WALL This run was terminated on: 0:40:42 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=