Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:52 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 32 18 5 1482 646 103 Max 33 19 6 1491 665 110 Sum 1159 673 199 53439 23633 3815 bravais-lattice index = 14 lattice parameter (alat) = 7.2377 a.u. unit-cell volume = 542.6607 (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)= 7.237651 celldm(2)= 1.000000 celldm(3)= 1.652742 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 1.652742 ) 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 0.605055 ) 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 ) ( -0.5509138 ) 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 ) ( 0.5509138 ) 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 ) ( -0.5509138 ) 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 ) ( 0.5509138 ) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1512638), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3025276), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1512638), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3025276), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1512638), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3025276), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1512638), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3025276), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1512638), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3025276), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1512638), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3025276), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1512638), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3025276), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1512638), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3025276), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1512638), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3025276), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1512638), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3025276), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1512638), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1512638), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1512638), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1512638), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1512638), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 53439 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 23633 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 178, 58) NL pseudopotentials 0.25 Mb ( 89, 186) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1484) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 178, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 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 3.2 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.1 secs total energy = -227.39129779 Ry Harris-Foulkes estimate = -229.42141631 Ry estimated scf accuracy < 2.83442686 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.1 secs total energy = -228.01993028 Ry Harris-Foulkes estimate = -229.29501640 Ry estimated scf accuracy < 2.66368375 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 18.4 secs total energy = -228.25857006 Ry Harris-Foulkes estimate = -228.33691920 Ry estimated scf accuracy < 0.19014267 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 4.1 total cpu time spent up to now is 26.0 secs total energy = -228.56817007 Ry Harris-Foulkes estimate = -228.64059606 Ry estimated scf accuracy < 0.22462924 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.3 secs total energy = -228.55342655 Ry Harris-Foulkes estimate = -228.57712798 Ry estimated scf accuracy < 0.06832785 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.3 total cpu time spent up to now is 33.8 secs total energy = -228.57536258 Ry Harris-Foulkes estimate = -228.57535218 Ry estimated scf accuracy < 0.00004659 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.71E-08, avg # of iterations = 6.6 total cpu time spent up to now is 42.7 secs total energy = -228.57603412 Ry Harris-Foulkes estimate = -228.57620915 Ry estimated scf accuracy < 0.00032669 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-08, avg # of iterations = 4.4 total cpu time spent up to now is 50.4 secs total energy = -228.57610390 Ry Harris-Foulkes estimate = -228.57610304 Ry estimated scf accuracy < 0.00002095 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 54.0 secs total energy = -228.57610003 Ry Harris-Foulkes estimate = -228.57610596 Ry estimated scf accuracy < 0.00002898 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 57.3 secs total energy = -228.57609697 Ry Harris-Foulkes estimate = -228.57610083 Ry estimated scf accuracy < 0.00001530 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60.5 secs total energy = -228.57609699 Ry Harris-Foulkes estimate = -228.57609772 Ry estimated scf accuracy < 0.00000554 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 63.7 secs total energy = -228.57609628 Ry Harris-Foulkes estimate = -228.57609721 Ry estimated scf accuracy < 0.00000377 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 1.6 total cpu time spent up to now is 67.2 secs total energy = -228.57609603 Ry Harris-Foulkes estimate = -228.57609658 Ry estimated scf accuracy < 0.00000123 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 3.2 total cpu time spent up to now is 73.0 secs total energy = -228.57609706 Ry Harris-Foulkes estimate = -228.57609708 Ry estimated scf accuracy < 0.00000033 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 1.1 total cpu time spent up to now is 76.3 secs total energy = -228.57609694 Ry Harris-Foulkes estimate = -228.57609707 Ry estimated scf accuracy < 0.00000030 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -228.57609694 Ry Harris-Foulkes estimate = -228.57609696 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 3.6 total cpu time spent up to now is 86.3 secs total energy = -228.57609700 Ry Harris-Foulkes estimate = -228.57609699 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -228.57609700 Ry Harris-Foulkes estimate = -228.57609700 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 92.8 secs total energy = -228.57609698 Ry Harris-Foulkes estimate = -228.57609700 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 96.1 secs total energy = -228.57609698 Ry Harris-Foulkes estimate = -228.57609698 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2949 PWs) bands (ev): -13.7759 -13.7759 -12.1204 -12.1204 -12.1203 -12.1203 -8.8999 -8.8999 -8.8997 -8.8997 -8.4368 -8.4368 -0.2135 -0.2135 0.3390 0.3390 0.3402 0.3402 0.9051 0.9051 0.9101 0.9101 3.5992 3.5992 3.6006 3.6006 3.8173 3.8173 3.8561 3.8561 4.7806 4.7806 4.7810 4.7810 5.3366 5.3366 6.1466 6.1466 6.1490 6.1490 7.0623 7.0623 8.3747 8.3747 8.3905 8.3905 8.4826 8.4826 10.1129 10.1129 13.2827 13.2827 13.2827 13.2827 16.2507 16.2507 16.2531 16.2531 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 0.1513 ( 2936 PWs) bands (ev): -13.6502 -13.6502 -12.7452 -12.7450 -11.5859 -11.5858 -9.0267 -9.0267 -8.7445 -8.7444 -8.4792 -8.4791 -0.4612 -0.4612 -0.1300 -0.1283 0.4490 0.4546 1.0617 1.0658 1.6231 1.6232 3.4441 3.4473 3.5731 3.5753 3.8248 3.8266 3.8580 3.8585 4.8421 4.8429 4.8822 4.8849 5.0395 5.0405 5.7165 5.7219 6.6763 6.6772 7.1663 7.1683 7.6923 7.7031 8.4788 8.4863 8.6877 8.7056 10.4580 10.4588 12.1603 12.1605 14.3842 14.3845 15.8160 15.8170 16.9150 16.9173 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 0.0000-0.3025 ( 2942 PWs) bands (ev): -13.2892 -13.2892 -13.2891 -13.2891 -11.3659 -11.3659 -9.0803 -9.0803 -8.5926 -8.5926 -8.5925 -8.5925 -0.7746 -0.7746 0.1125 0.1125 0.1161 0.1161 1.1249 1.1249 2.7954 2.7954 2.7963 2.7963 3.5931 3.5931 3.5970 3.5970 3.8973 3.8973 4.8214 4.8214 4.8228 4.8228 5.3293 5.3293 5.3669 5.3669 7.1139 7.1139 7.1139 7.1139 7.2504 7.2504 8.5880 8.5880 8.6033 8.6033 11.2173 11.2173 11.2180 11.2180 14.9023 14.9023 15.6937 15.6937 17.5443 17.5462 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 0.1443-0.0000 ( 2931 PWs) bands (ev): -13.6685 -13.6684 -12.0849 -12.0846 -12.0192 -12.0191 -9.1747 -9.1745 -8.9729 -8.9725 -8.5668 -8.5665 -0.1137 -0.1124 0.1247 0.1268 0.2555 0.2591 1.2357 1.2387 1.4215 1.4236 3.0011 3.0034 3.5141 3.5163 3.7320 3.7331 3.9927 3.9980 4.8252 4.8280 4.9179 4.9196 5.3798 5.3810 6.1345 6.1391 6.2025 6.2082 7.1732 7.1747 7.7965 7.7982 8.3513 8.3532 8.4609 8.4617 10.6761 10.6763 13.2208 13.2231 13.3561 13.3574 16.2587 16.2611 16.3661 16.3673 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 0.1443 0.1513 ( 2938 PWs) bands (ev): -13.5453 -13.5452 -12.6588 -12.6586 -11.5382 -11.5380 -9.2199 -9.2199 -8.8945 -8.8942 -8.6105 -8.6101 -0.6745 -0.6739 0.1022 0.1028 0.9450 0.9479 1.0629 1.0643 1.7491 1.7514 2.8900 2.8917 3.6145 3.6175 3.6649 3.6663 3.8516 3.8533 4.7830 4.7886 4.9761 4.9791 5.1969 5.1983 5.7540 5.7610 6.6997 6.7032 7.2243 7.2264 7.6305 7.6381 8.3852 8.3882 8.4896 8.4984 10.8799 10.8812 12.2731 12.2734 14.2480 14.2511 15.7869 15.7878 16.9570 16.9606 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 0.1443-0.3025 ( 2936 PWs) bands (ev): -13.2131 -13.2129 -13.1685 -13.1683 -11.3290 -11.3289 -9.2541 -9.2540 -8.7986 -8.7984 -8.6842 -8.6839 -0.9473 -0.9470 0.1973 0.1977 0.7461 0.7472 1.2951 1.2958 2.5400 2.5408 2.6750 2.6760 3.2420 3.2441 3.6236 3.6263 3.7367 3.7382 4.7777 4.7798 5.0402 5.0415 5.2976 5.2987 5.4928 5.4961 7.0499 7.0514 7.1639 7.1660 7.4253 7.4298 8.4510 8.4556 8.4849 8.4895 11.4075 11.4093 11.4811 11.4822 14.6811 14.6847 15.6508 15.6520 17.4381 17.4418 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 0.2887-0.0000 ( 2946 PWs) bands (ev): -13.3679 -13.3678 -11.9827 -11.9821 -11.7225 -11.7222 -9.8486 -9.8481 -9.3279 -9.3273 -8.7540 -8.7537 -0.1960 -0.1946 0.0840 0.0852 0.3066 0.3074 1.8227 1.8232 2.2488 2.2547 2.5467 2.5476 3.3618 3.3632 3.6572 3.6577 3.9060 3.9127 4.6860 4.6872 4.9973 4.9985 5.6232 5.6272 5.9402 5.9462 6.4254 6.4358 6.9099 6.9129 7.4451 7.4467 8.0166 8.0185 8.5223 8.5242 11.4879 11.4886 13.1810 13.1840 13.4557 13.4580 16.2418 16.2428 16.5818 16.5863 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 0.2887 0.1513 ( 2950 PWs) bands (ev): -13.2560 -13.2558 -12.4121 -12.4118 -11.3894 -11.3892 -9.8458 -9.8454 -9.3127 -9.3123 -8.7736 -8.7733 -0.7357 -0.7351 0.2744 0.2752 1.0080 1.0091 1.8894 1.8910 2.0926 2.0957 2.5282 2.5301 3.1703 3.1734 3.4823 3.4830 3.7165 3.7185 4.5700 4.5733 5.2757 5.2780 5.5183 5.5222 5.8471 5.8536 6.7681 6.7743 7.0572 7.0579 7.4267 7.4280 8.0878 8.0914 8.3474 8.3489 11.6139 11.6155 12.5396 12.5400 14.0082 14.0127 15.8759 15.8783 16.7894 16.7938 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 0.2887-0.3025 ( 2946 PWs) bands (ev): -13.0117 -13.0114 -12.8132 -12.8129 -11.2147 -11.2145 -9.8354 -9.8351 -9.3170 -9.3167 -8.7848 -8.7846 -0.9047 -0.9046 0.2397 0.2405 1.7350 1.7362 1.8573 1.8604 1.9912 1.9945 2.4197 2.4222 2.9720 2.9758 3.1930 3.1939 3.6066 3.6088 4.6350 4.6386 5.3737 5.3783 5.5703 5.5748 5.8459 5.8519 6.8451 6.8474 7.1439 7.1459 7.4538 7.4587 8.0656 8.0720 8.2836 8.2879 11.8549 11.8568 12.0933 12.0950 14.2081 14.2135 15.7589 15.7624 17.1518 17.1552 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 0.4330-0.0000 ( 2950 PWs) bands (ev): -12.9721 -12.9719 -11.7961 -11.7951 -11.2518 -11.2513 -10.6574 -10.6567 -9.9549 -9.9543 -8.8331 -8.8329 -0.4067 -0.4058 0.1059 0.1066 0.5059 0.5073 1.6810 1.6820 2.5844 2.5883 3.2134 3.2145 3.6080 3.6098 3.6794 3.6851 3.8070 3.8116 4.6620 4.6640 5.0204 5.0235 5.5267 5.5321 5.7427 5.7479 6.4565 6.4593 6.7287 6.7371 7.3103 7.3140 7.5195 7.5232 8.5850 8.5864 12.0739 12.0756 13.0855 13.0889 13.5243 13.5263 16.2634 16.2677 17.0186 17.0254 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 0.4330 0.1513 ( 2957 PWs) bands (ev): -12.8946 -12.8943 -12.0211 -12.0203 -11.1122 -11.1119 -10.6605 -10.6598 -9.9336 -9.9333 -8.8375 -8.8374 -0.5899 -0.5895 0.2842 0.2849 0.8754 0.8764 1.7007 1.7021 2.2695 2.2733 3.0130 3.0162 3.2393 3.2397 3.5840 3.5912 3.8342 3.8428 4.5739 4.5773 5.4783 5.4805 5.7384 5.7401 5.9022 5.9068 6.5512 6.5566 6.6661 6.6770 7.2810 7.2826 7.5128 7.5174 8.3975 8.3999 12.2029 12.2043 12.7714 12.7719 13.7459 13.7496 16.4394 16.4411 16.5778 16.5797 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 0.4330-0.3025 ( 2950 PWs) bands (ev): -12.7782 -12.7779 -12.2458 -12.2453 -11.0050 -11.0048 -10.6520 -10.6516 -9.9388 -9.9385 -8.8351 -8.8351 -0.5306 -0.5303 0.2110 0.2119 1.3220 1.3226 1.5436 1.5440 2.0443 2.0447 2.6490 2.6521 3.2529 3.2552 3.4862 3.4877 3.8873 3.8941 4.6131 4.6194 5.5822 5.5904 5.8982 5.9073 6.2478 6.2560 6.5059 6.5104 6.7736 6.7787 6.9022 6.9060 7.6586 7.6627 8.2502 8.2519 12.2578 12.2593 12.7378 12.7397 13.7089 13.7136 16.2805 16.2858 16.8459 16.8476 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 ( 2970 PWs) bands (ev): -12.7601 -12.7601 -11.4674 -11.4674 -11.2818 -11.2818 -10.7065 -10.7065 -10.5695 -10.5695 -8.8563 -8.8563 -0.4914 -0.4914 0.1051 0.1051 0.5931 0.5931 1.5370 1.5370 3.0734 3.0734 3.1770 3.1770 3.2921 3.2921 3.5516 3.5516 4.5585 4.5585 4.9675 4.9675 5.0155 5.0155 5.2653 5.2653 5.6007 5.6007 6.3033 6.3033 6.8739 6.8739 7.0171 7.0171 7.3172 7.3172 8.6075 8.6075 12.3859 12.3859 12.9107 12.9107 13.5526 13.5526 16.2830 16.2830 17.5062 17.5062 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 0.1513 ( 2962 PWs) bands (ev): -12.7177 -12.7176 -11.4492 -11.4487 -11.4383 -11.4372 -10.7402 -10.7400 -10.4423 -10.4420 -8.8540 -8.8540 -0.3287 -0.3285 0.1414 0.1419 0.6065 0.6081 1.7907 1.7920 2.0329 2.0333 2.9118 2.9124 3.3655 3.3684 4.0884 4.0921 4.2671 4.2700 5.1467 5.1520 5.2822 5.2922 5.4932 5.4957 5.7289 5.7335 6.2627 6.2710 6.6902 6.6909 7.0442 7.0482 7.3431 7.3439 8.4408 8.4428 12.3943 12.3961 13.0138 13.0164 13.4693 13.4709 16.4570 16.4583 17.3432 17.3460 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 = 0.0000-0.5774-0.3025 ( 2944 PWs) bands (ev): -12.6691 -12.6691 -11.5802 -11.5802 -11.4192 -11.4192 -10.7740 -10.7740 -10.3453 -10.3453 -8.8517 -8.8517 -0.1975 -0.1975 0.2982 0.2982 0.7452 0.7452 1.2975 1.2975 2.0550 2.0550 2.6679 2.6679 3.2088 3.2088 3.8415 3.8415 4.8483 4.8483 4.9924 4.9924 5.3832 5.3832 5.6627 5.6627 6.0492 6.0492 6.4483 6.4483 6.4892 6.4892 6.8583 6.8583 7.3947 7.3947 8.2596 8.2596 12.4090 12.4090 13.2185 13.2185 13.2851 13.2851 16.6987 16.6987 17.1131 17.1131 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 = 0.1250 0.2165-0.0000 ( 2946 PWs) bands (ev): -13.4627 -13.4626 -12.0213 -12.0208 -11.8168 -11.8166 -9.6735 -9.6733 -9.0797 -9.0792 -8.8082 -8.8077 -0.1765 -0.1755 0.0153 0.0160 0.4794 0.4825 1.4809 1.4841 2.2298 2.2323 2.4663 2.4685 3.2845 3.2871 3.8084 3.8137 3.9349 3.9369 4.7249 4.7277 4.9634 4.9652 5.5714 5.5718 6.1110 6.1183 6.3114 6.3116 7.0632 7.0644 7.3836 7.3859 8.2473 8.2489 8.4083 8.4120 11.2961 11.2967 13.1934 13.1956 13.4268 13.4293 16.1711 16.1713 16.6575 16.6581 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 = 0.1250 0.2165 0.1513 ( 2948 PWs) bands (ev): -13.3455 -13.3454 -12.4959 -12.4957 -11.4380 -11.4378 -9.6743 -9.6742 -9.0430 -9.0426 -8.8499 -8.8494 -0.7406 -0.7401 0.4008 0.4015 0.8633 0.8650 1.5592 1.5622 2.1282 2.1304 2.5189 2.5208 3.1977 3.2003 3.5166 3.5198 3.8903 3.8927 4.7455 4.7500 4.9835 4.9896 5.4702 5.4724 5.9466 5.9540 6.6151 6.6185 7.1943 7.1950 7.4658 7.4679 8.1964 8.2003 8.3666 8.3703 11.4137 11.4154 12.4967 12.4972 14.0340 14.0380 15.8659 15.8679 16.8477 16.8514 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 = 0.1250 0.2165-0.3025 ( 2954 PWs) bands (ev): -13.0635 -13.0632 -12.9411 -12.9408 -11.2533 -11.2531 -9.6753 -9.6752 -8.9638 -8.9631 -8.9346 -8.9337 -0.9846 -0.9842 0.4360 0.4363 1.1628 1.1634 1.9216 1.9241 2.2934 2.2936 2.3215 2.3220 2.8469 2.8488 3.2939 3.2944 3.8034 3.8049 4.7488 4.7521 5.0662 5.0696 5.5826 5.5840 5.7131 5.7169 6.9546 6.9549 7.1615 7.1647 7.4836 7.4878 8.2273 8.2313 8.3119 8.3177 11.7286 11.7305 11.9021 11.9032 14.3510 14.3555 15.6930 15.6958 17.2832 17.2879 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 = 0.1250 0.3608-0.0000 ( 2946 PWs) bands (ev): -13.0951 -13.0949 -11.9067 -11.9060 -11.4217 -11.4214 -10.4137 -10.4133 -9.5005 -9.5000 -9.0135 -9.0132 -0.4433 -0.4427 0.1708 0.1711 0.7727 0.7736 1.7570 1.7589 2.0974 2.1029 2.9383 2.9415 3.4620 3.4637 3.6157 3.6191 4.0300 4.0314 4.5214 4.5246 5.0408 5.0434 5.7673 5.7691 6.0340 6.0395 6.3432 6.3458 6.5721 6.5774 7.4140 7.4161 7.7823 7.7854 8.4515 8.4544 11.9240 11.9257 13.2024 13.2052 13.4354 13.4384 16.2933 16.2966 16.9027 16.9044 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 = 0.1250 0.3608 0.1513 ( 2951 PWs) bands (ev): -12.9969 -12.9966 -12.2037 -12.2032 -11.2192 -11.2190 -10.4079 -10.4075 -9.4928 -9.4925 -9.0225 -9.0223 -0.7016 -0.7011 0.5583 0.5592 0.9297 0.9317 1.8410 1.8437 2.1458 2.1527 2.6627 2.6653 3.0294 3.0305 3.3983 3.4040 4.0457 4.0488 4.5672 4.5722 5.2748 5.2816 5.7450 5.7477 6.1013 6.1044 6.4829 6.4856 6.7759 6.7796 7.3206 7.3222 7.8725 7.8761 8.3008 8.3036 12.0254 12.0273 12.7417 12.7424 13.7952 13.7989 16.1989 16.2030 16.7130 16.7169 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 = 0.1250 0.3608-0.3025 ( 2952 PWs) bands (ev): -12.8125 -12.8121 -12.5136 -12.5131 -11.0877 -11.0875 -10.3975 -10.3973 -9.5032 -9.5028 -9.0212 -9.0210 -0.7852 -0.7851 0.5599 0.5606 1.5535 1.5557 1.7423 1.7438 1.9739 1.9763 2.5301 2.5311 2.8513 2.8551 3.0770 3.0808 4.0036 4.0064 4.7325 4.7389 5.2585 5.2619 5.9426 5.9457 6.0978 6.1047 6.5597 6.5615 6.9661 6.9689 7.1829 7.1861 7.9366 7.9410 8.1984 8.2005 12.1817 12.1833 12.4509 12.4524 13.8924 13.8966 16.0479 16.0530 17.0162 17.0203 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 = 0.1250 0.5052-0.0000 ( 2964 PWs) bands (ev): -12.7282 -12.7280 -11.7037 -11.7026 -11.1308 -11.1300 -10.8655 -10.8652 -10.1768 -10.1763 -9.0660 -9.0659 -0.6036 -0.6033 0.2925 0.2929 0.8856 0.8864 1.5038 1.5041 2.6439 2.6451 3.0314 3.0338 3.3445 3.3456 3.5890 3.5909 4.3503 4.3525 4.7735 4.7756 5.1911 5.1937 5.5044 5.5058 5.8645 5.8683 6.3155 6.3225 6.7977 6.8041 7.0359 7.0425 7.3732 7.3758 8.4718 8.4729 12.3937 12.3960 13.0162 13.0189 13.4616 13.4634 16.4064 16.4096 17.2933 17.3059 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 = 0.1250 0.5052 0.1513 ( 2953 PWs) bands (ev): -12.6738 -12.6735 -11.7962 -11.7952 -11.1754 -11.1750 -10.8286 -10.8282 -10.1332 -10.1326 -9.0624 -9.0622 -0.5456 -0.5454 0.4426 0.4434 0.9261 0.9283 1.7287 1.7296 2.0669 2.0686 2.6066 2.6085 3.3880 3.3899 3.7149 3.7180 4.2321 4.2360 4.8821 4.8846 5.3836 5.3869 5.7428 5.7471 5.9241 5.9265 6.3242 6.3333 6.7388 6.7445 7.1224 7.1269 7.3562 7.3607 8.3347 8.3370 12.4692 12.4711 12.8830 12.8837 13.5316 13.5337 16.5630 16.5654 17.0080 17.0120 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 = 0.1250 0.5052-0.3025 ( 2960 PWs) bands (ev): -12.6040 -12.6038 -11.9151 -11.9146 -11.1822 -11.1817 -10.8068 -10.8064 -10.1056 -10.1048 -9.0549 -9.0546 -0.4037 -0.4034 0.5755 0.5759 0.9929 0.9937 1.4738 1.4743 1.8701 1.8704 2.5736 2.5739 3.1735 3.1762 3.7615 3.7654 4.1930 4.2004 4.8942 4.8978 5.5129 5.5154 5.9747 5.9777 6.1524 6.1559 6.3455 6.3495 6.6401 6.6426 6.9553 6.9573 7.4903 7.4939 8.2125 8.2133 12.4629 12.4637 12.9747 12.9760 13.4361 13.4389 16.6927 16.6973 16.8650 16.8677 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 = 0.2500 0.4330-0.0000 ( 2946 PWs) bands (ev): -12.6906 -12.6903 -11.8536 -11.8524 -11.0636 -11.0630 -10.9250 -10.9248 -9.5942 -9.5933 -9.5720 -9.5711 -0.6775 -0.6774 0.4154 0.4157 1.4365 1.4366 1.5692 1.5718 1.9407 1.9434 2.8650 2.8674 3.3472 3.3487 3.7020 3.7028 4.0747 4.0751 4.7706 4.7734 5.4132 5.4168 5.6267 5.6291 6.0398 6.0424 6.3707 6.3724 6.7386 6.7393 6.8927 6.8964 7.5852 7.5860 8.2835 8.2860 12.4027 12.4056 13.2360 13.2391 13.2533 13.2554 16.6429 16.6487 17.0507 17.0511 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 = 0.2500 0.4330 0.1513 ( 2953 PWs) bands (ev): -12.6149 -12.6145 -11.9827 -11.9819 -11.0916 -11.0911 -10.8590 -10.8589 -9.6503 -9.6490 -9.4994 -9.4983 -0.5966 -0.5965 0.5089 0.5096 1.3097 1.3117 1.8251 1.8266 2.0934 2.0948 2.4728 2.4735 2.7070 2.7084 3.7708 3.7722 4.4690 4.4744 4.5599 4.5624 5.5044 5.5102 5.7724 5.7743 6.0744 6.0772 6.4181 6.4206 6.7011 6.7045 6.9975 7.0004 7.6701 7.6728 8.1846 8.1870 12.4576 12.4601 12.9709 12.9725 13.4356 13.4383 16.6565 16.6599 16.9600 16.9620 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 = 0.2500 0.4330-0.3025 ( 2962 PWs) bands (ev): -12.4955 -12.4950 -12.1525 -12.1517 -11.0888 -11.0885 -10.8300 -10.8297 -9.6652 -9.6636 -9.4650 -9.4637 -0.5106 -0.5105 0.6420 0.6430 1.4550 1.4570 1.5493 1.5520 2.2156 2.2159 2.2983 2.3003 2.6535 2.6558 3.2988 3.3032 4.4853 4.4865 4.7406 4.7472 5.6614 5.6678 5.8091 5.8102 6.2363 6.2366 6.2536 6.2544 6.8971 6.9033 6.9770 6.9797 7.7986 7.8023 8.0335 8.0362 12.5911 12.5915 12.7369 12.7373 13.5062 13.5079 16.5909 16.5965 17.0095 17.0136 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 = 0.2500 0.5774-0.0000 ( 2958 PWs) bands (ev): -12.3859 -12.3856 -11.8845 -11.8837 -11.4042 -11.4038 -10.3491 -10.3482 -10.2088 -10.2074 -9.6081 -9.6077 -0.7679 -0.7678 0.6369 0.6370 1.1664 1.1668 1.7135 1.7139 2.5031 2.5053 2.7507 2.7532 2.9278 2.9335 3.6801 3.6812 3.9986 4.0011 5.0976 5.1018 5.6230 5.6245 5.6524 5.6532 5.9359 5.9380 6.2186 6.2192 6.7058 6.7077 7.1454 7.1490 7.2738 7.2755 8.1735 8.1740 12.7307 12.7326 12.9948 12.9953 13.2733 13.2753 16.7838 16.7860 17.3598 17.3632 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 = 0.2500 0.5774 0.1513 ( 2962 PWs) bands (ev): -12.3480 -12.3477 -11.8415 -11.8407 -11.5115 -11.5111 -10.4637 -10.4630 -10.0995 -10.0981 -9.5781 -9.5775 -0.5493 -0.5491 0.4747 0.4754 1.4497 1.4509 1.8218 1.8229 1.9061 1.9066 2.4246 2.4275 3.3310 3.3347 3.6270 3.6303 3.8658 3.8691 4.8728 4.8800 5.7004 5.7027 5.8202 5.8222 6.0405 6.0432 6.3837 6.3850 6.7421 6.7454 7.1911 7.1964 7.3022 7.3038 8.0843 8.0851 12.7363 12.7385 13.0176 13.0186 13.2238 13.2251 16.8478 16.8498 17.2869 17.2909 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 = 0.2500 0.5774-0.3025 ( 2976 PWs) bands (ev): -12.3051 -12.3049 -11.7340 -11.7327 -11.6845 -11.6834 -10.5390 -10.5384 -10.0310 -10.0296 -9.5511 -9.5504 -0.1981 -0.1977 0.3016 0.3018 1.3391 1.3396 1.6081 1.6083 2.0377 2.0384 2.4684 2.4689 3.1644 3.1680 3.6568 3.6589 3.6626 3.6627 4.7818 4.7823 5.8135 5.8172 5.8289 5.8320 6.2964 6.2968 6.5576 6.5578 6.6572 6.6609 7.2188 7.2226 7.4043 7.4049 7.9588 7.9594 12.7452 12.7453 13.0603 13.0610 13.1505 13.1515 16.9338 16.9350 17.3435 17.3443 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 0.1443-0.1513 ( 2938 PWs) bands (ev): -13.5452 -13.5451 -12.6593 -12.6592 -11.5374 -11.5373 -9.2198 -9.2197 -8.8962 -8.8960 -8.6094 -8.6091 -0.6605 -0.6603 0.1383 0.1395 0.7439 0.7459 1.2345 1.2355 1.6832 1.6853 3.0907 3.0929 3.3696 3.3718 3.6435 3.6458 3.9456 3.9486 4.8417 4.8445 4.9568 4.9614 5.1744 5.1758 5.8098 5.8176 6.6087 6.6121 7.2619 7.2630 7.6604 7.6688 8.3040 8.3071 8.5304 8.5356 10.8792 10.8807 12.2907 12.2911 14.2295 14.2326 15.8330 15.8339 16.8534 16.8539 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 0.2887-0.1513 ( 2950 PWs) bands (ev): -13.2550 -13.2549 -12.4162 -12.4160 -11.3838 -11.3837 -9.8382 -9.8378 -9.3326 -9.3321 -8.7649 -8.7647 -0.6194 -0.6191 0.1721 0.1729 0.8828 0.8839 1.8008 1.8026 2.1145 2.1200 2.8304 2.8316 3.1110 3.1136 3.3466 3.3502 3.7894 3.7935 4.7771 4.7797 5.0148 5.0218 5.5702 5.5747 6.1626 6.1710 6.3466 6.3513 7.0725 7.0744 7.5151 7.5199 7.9730 7.9792 8.4419 8.4446 11.5792 11.5809 12.6570 12.6578 13.8790 13.8837 15.9977 16.0008 16.8045 16.8079 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 0.4330-0.1513 ( 2957 PWs) bands (ev): -12.8924 -12.8923 -12.0318 -12.0314 -11.1017 -11.1015 -10.6403 -10.6398 -9.9637 -9.9631 -8.8308 -8.8306 -0.2796 -0.2792 -0.0371 -0.0365 0.6749 0.6762 1.8583 1.8609 2.2603 2.2635 2.8934 2.8948 3.4726 3.4779 3.6537 3.6590 3.8197 3.8250 4.7360 4.7412 5.2059 5.2123 5.7103 5.7211 6.0623 6.0683 6.3512 6.3567 6.6910 6.6975 7.1284 7.1344 7.6534 7.6574 8.4525 8.4543 12.1031 12.1053 13.1214 13.1219 13.4435 13.4482 16.2788 16.2829 16.9680 16.9708 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 =-0.1250 0.3608-0.1513 ( 2951 PWs) bands (ev): -12.9958 -12.9955 -12.2083 -12.2079 -11.2136 -11.2135 -10.4022 -10.4018 -9.5116 -9.5111 -9.0124 -9.0121 -0.6117 -0.6112 0.4146 0.4152 0.8990 0.8999 1.7389 1.7408 2.3699 2.3735 2.6288 2.6294 3.0025 3.0050 3.4520 3.4571 4.0253 4.0278 4.8404 4.8485 4.9540 4.9567 5.8723 5.8758 6.1830 6.1890 6.3930 6.3960 6.6026 6.6074 7.3862 7.3897 7.8303 7.8356 8.3692 8.3708 11.9830 11.9849 12.8778 12.8785 13.6647 13.6690 16.1877 16.1925 16.9033 16.9069 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 =-0.1250 0.5052-0.1513 ( 2953 PWs) bands (ev): -12.6722 -12.6721 -11.8049 -11.8044 -11.1732 -11.1723 -10.8077 -10.8074 -10.1537 -10.1530 -9.0583 -9.0581 -0.4458 -0.4454 0.2976 0.2979 0.8800 0.8811 1.7742 1.7758 2.0808 2.0815 2.5790 2.5805 3.4872 3.4909 3.7693 3.7716 4.3499 4.3546 4.6554 4.6577 5.2960 5.3008 5.8348 5.8407 6.0754 6.0825 6.2593 6.2655 6.6661 6.6695 6.9675 6.9705 7.4786 7.4813 8.3686 8.3698 12.3879 12.3903 13.2152 13.2174 13.2595 13.2610 16.5087 16.5110 17.0723 17.0761 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 9.7293 ev ! total energy = -228.57609698 Ry Harris-Foulkes estimate = -228.57609698 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -55.27272379 Ry hartree contribution = 62.40850201 Ry xc contribution = -65.01058992 Ry ewald contribution = -170.70128527 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 3.41s CPU 1.81s WALL ( 1 calls) electrons : 183.94s CPU 97.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 1.38s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 154.06s CPU 81.79s WALL ( 21 calls) sum_band : 25.18s CPU 13.54s WALL ( 21 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.13s CPU 0.07s WALL ( 22 calls) newd : 4.23s CPU 2.28s WALL ( 22 calls) mix_rho : 0.12s CPU 0.06s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.24s WALL ( 1505 calls) cegterg : 148.40s CPU 78.89s WALL ( 735 calls) Called by sum_band: sum_band:bec : 9.20s CPU 4.71s WALL ( 735 calls) addusdens : 1.06s CPU 0.69s WALL ( 21 calls) Called by *egterg: h_psi : 77.83s CPU 42.74s WALL ( 2419 calls) s_psi : 9.14s CPU 4.68s WALL ( 2419 calls) g_psi : 0.18s CPU 0.08s WALL ( 1649 calls) cdiaghg : 48.11s CPU 24.71s WALL ( 2384 calls) cegterg:over : 5.93s CPU 3.04s WALL ( 1649 calls) cegterg:upda : 3.65s CPU 1.91s WALL ( 1649 calls) cegterg:last : 1.88s CPU 0.97s WALL ( 787 calls) cdiaghg:chol : 2.63s CPU 1.38s WALL ( 2384 calls) cdiaghg:inve : 1.67s CPU 0.83s WALL ( 2384 calls) cdiaghg:para : 2.68s CPU 1.46s WALL ( 4768 calls) Called by h_psi: h_psi:vloc : 56.33s CPU 31.55s WALL ( 2419 calls) h_psi:vnl : 21.30s CPU 11.08s WALL ( 2419 calls) add_vuspsi : 12.68s CPU 6.51s WALL ( 2419 calls) General routines calbec : 11.54s CPU 6.14s WALL ( 3154 calls) fft : 0.44s CPU 0.23s WALL ( 666 calls) ffts : 0.07s CPU 0.03s WALL ( 172 calls) fftw : 61.73s CPU 34.58s WALL ( 548188 calls) interpolate : 0.13s CPU 0.07s WALL ( 172 calls) Parallel routines fft_scatter : 39.74s CPU 21.91s WALL ( 549026 calls) PWSCF : 3m10.27s CPU 1m44.22s WALL This run was terminated on: 4:26:36 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=