Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:31:49 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 52 30 9 2296 1010 164 Max 53 31 10 2301 1023 167 Sum 1681 977 293 73525 32551 5299 bravais-lattice index = 14 lattice parameter (alat) = 8.0720 a.u. unit-cell volume = 746.9818 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 8.071984 celldm(2)= 1.000000 celldm(3)= 1.421043 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.033104 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.033104 0.999452 0.000000 ) a(3) = ( 0.000000 0.000000 1.421043 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.033122 -0.000000 ) b(2) = ( 0.000000 1.000548 -0.000000 ) b(3) = ( 0.000000 0.000000 0.703708 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5165518 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4997260 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7105215 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1759271), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3518542), wk = 0.0069444 k( 4) = ( 0.0000000 0.1667581 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1667581 0.1759271), wk = 0.0277778 k( 6) = ( 0.0000000 0.1667581 -0.3518542), wk = 0.0138889 k( 7) = ( 0.0000000 0.3335161 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3335161 0.1759271), wk = 0.0277778 k( 9) = ( 0.0000000 0.3335161 -0.3518542), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5002742 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5002742 0.1759271), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5002742 -0.3518542), wk = 0.0069444 k( 13) = ( 0.1666667 0.0055203 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0055203 0.1759271), wk = 0.0277778 k( 15) = ( 0.1666667 0.0055203 -0.3518542), wk = 0.0138889 k( 16) = ( 0.1666667 0.1722783 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1722783 0.1759271), wk = 0.0277778 k( 18) = ( 0.1666667 0.1722783 -0.3518542), wk = 0.0138889 k( 19) = ( 0.1666667 0.3390364 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3390364 0.1759271), wk = 0.0277778 k( 21) = ( 0.1666667 0.3390364 -0.3518542), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4947539 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4947539 0.1759271), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4947539 -0.3518542), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3279958 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3279958 0.1759271), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3279958 -0.3518542), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1612378 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1612378 0.1759271), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1612378 -0.3518542), wk = 0.0138889 k( 31) = ( 0.3333333 0.0110406 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0110406 0.1759271), wk = 0.0277778 k( 33) = ( 0.3333333 0.0110406 -0.3518542), wk = 0.0138889 k( 34) = ( 0.3333333 0.1777986 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1777986 0.1759271), wk = 0.0277778 k( 36) = ( 0.3333333 0.1777986 -0.3518542), wk = 0.0138889 k( 37) = ( 0.3333333 0.3445567 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3445567 0.1759271), wk = 0.0277778 k( 39) = ( 0.3333333 0.3445567 -0.3518542), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4892336 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4892336 0.1759271), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4892336 -0.3518542), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3224756 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3224756 0.1759271), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3224756 -0.3518542), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1557175 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1557175 0.1759271), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1557175 -0.3518542), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0165608 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0165608 0.1759271), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0165608 -0.3518542), wk = 0.0069444 k( 52) = ( -0.5000000 0.1501972 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1501972 0.1759271), wk = 0.0277778 k( 54) = ( -0.5000000 0.1501972 -0.3518542), wk = 0.0138889 k( 55) = ( -0.5000000 0.3169553 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3169553 0.1759271), wk = 0.0277778 k( 57) = ( -0.5000000 0.3169553 -0.3518542), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5168350 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5168350 0.1759271), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5168350 -0.3518542), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 73525 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32551 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 272, 44) NL pseudopotentials 0.26 Mb ( 136, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2301) G-vector shells 0.01 Mb ( 1153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 272, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99993, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 47.4 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 16.0 secs total energy = -171.10326766 Ry Harris-Foulkes estimate = -171.72262600 Ry estimated scf accuracy < 1.46758333 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 21.6 secs total energy = -171.18673453 Ry Harris-Foulkes estimate = -171.25515258 Ry estimated scf accuracy < 0.15614800 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.3 total cpu time spent up to now is 33.1 secs total energy = -171.31736055 Ry Harris-Foulkes estimate = -171.40602849 Ry estimated scf accuracy < 0.22524327 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.1 total cpu time spent up to now is 38.7 secs total energy = -171.32180327 Ry Harris-Foulkes estimate = -171.33740148 Ry estimated scf accuracy < 0.03892853 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.6 total cpu time spent up to now is 48.8 secs total energy = -171.35353772 Ry Harris-Foulkes estimate = -171.35708494 Ry estimated scf accuracy < 0.02871820 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 54.3 secs total energy = -171.34338693 Ry Harris-Foulkes estimate = -171.35372131 Ry estimated scf accuracy < 0.01964967 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-05, avg # of iterations = 3.7 total cpu time spent up to now is 62.1 secs total energy = -171.34921911 Ry Harris-Foulkes estimate = -171.34962930 Ry estimated scf accuracy < 0.00163843 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 4.7 total cpu time spent up to now is 70.6 secs total energy = -171.34948548 Ry Harris-Foulkes estimate = -171.35001983 Ry estimated scf accuracy < 0.00139121 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 1.9 total cpu time spent up to now is 76.7 secs total energy = -171.34956042 Ry Harris-Foulkes estimate = -171.34963384 Ry estimated scf accuracy < 0.00015510 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 4.2 total cpu time spent up to now is 87.5 secs total energy = -171.34969789 Ry Harris-Foulkes estimate = -171.34970157 Ry estimated scf accuracy < 0.00006462 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 93.1 secs total energy = -171.34968144 Ry Harris-Foulkes estimate = -171.34969812 Ry estimated scf accuracy < 0.00005420 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 98.6 secs total energy = -171.34967828 Ry Harris-Foulkes estimate = -171.34968397 Ry estimated scf accuracy < 0.00001379 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.9 secs total energy = -171.34968484 Ry Harris-Foulkes estimate = -171.34968470 Ry estimated scf accuracy < 0.00000118 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 1.1 total cpu time spent up to now is 113.5 secs total energy = -171.34968447 Ry Harris-Foulkes estimate = -171.34968486 Ry estimated scf accuracy < 0.00000155 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 119.0 secs total energy = -171.34968434 Ry Harris-Foulkes estimate = -171.34968452 Ry estimated scf accuracy < 0.00000061 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.4 secs total energy = -171.34968467 Ry Harris-Foulkes estimate = -171.34968441 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 136.4 secs total energy = -171.34968472 Ry Harris-Foulkes estimate = -171.34968484 Ry estimated scf accuracy < 0.00000153 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 141.9 secs total energy = -171.34968457 Ry Harris-Foulkes estimate = -171.34968472 Ry estimated scf accuracy < 0.00000125 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.8 secs total energy = -171.34968451 Ry Harris-Foulkes estimate = -171.34968460 Ry estimated scf accuracy < 0.00000068 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 155.4 secs total energy = -171.34968449 Ry Harris-Foulkes estimate = -171.34968452 Ry estimated scf accuracy < 0.00000046 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 160.9 secs total energy = -171.34968434 Ry Harris-Foulkes estimate = -171.34968450 Ry estimated scf accuracy < 0.00000038 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 173.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4089 PWs) bands (ev): -21.7122 -21.7122 -21.5335 -21.5335 -19.1476 -19.1476 -19.0849 -19.0849 -8.3199 -8.3199 -7.8142 -7.8142 -5.3231 -5.3231 -5.0661 -5.0661 -4.7503 -4.7503 -4.6312 -4.6312 -4.5126 -4.5126 -4.2738 -4.2738 -2.4601 -2.4601 -1.7567 -1.7567 -1.4920 -1.4920 -1.2602 -1.2602 -1.1037 -1.1037 -0.5588 -0.5588 2.8644 2.8644 3.2275 3.2275 7.0463 7.0463 8.3691 8.3691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1759 ( 4057 PWs) bands (ev): -21.6872 -21.6870 -21.5609 -21.5607 -19.1374 -19.1371 -19.0931 -19.0929 -8.2581 -8.2573 -7.9044 -7.9035 -5.3399 -5.3305 -5.0289 -5.0097 -4.9445 -4.9439 -4.5576 -4.5483 -4.3195 -4.2999 -4.2932 -4.2735 -2.3565 -2.3557 -1.8552 -1.8534 -1.6659 -1.6548 -1.4196 -1.4114 -0.8946 -0.8837 -0.5679 -0.5597 2.8998 2.9013 3.1635 3.1636 7.3736 7.3785 8.4089 8.4114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3519 ( 4038 PWs) bands (ev): -21.6252 -21.6252 -21.6249 -21.6249 -19.1142 -19.1142 -19.1138 -19.1138 -8.0947 -8.0947 -8.0934 -8.0934 -5.2642 -5.2642 -5.2507 -5.2507 -4.6975 -4.6975 -4.6886 -4.6886 -4.2275 -4.2275 -4.2035 -4.2035 -2.1069 -2.1069 -2.1051 -2.1051 -1.6637 -1.6637 -1.6525 -1.6525 -0.6658 -0.6658 -0.6547 -0.6547 3.0185 3.0185 3.0195 3.0195 8.0882 8.0882 8.0921 8.0921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668-0.0000 ( 4077 PWs) bands (ev): -21.6943 -21.6942 -21.5389 -21.5389 -19.1462 -19.1460 -19.0924 -19.0924 -8.3500 -8.3498 -7.9290 -7.9281 -5.2869 -5.2744 -5.0619 -5.0619 -4.8114 -4.8064 -4.7732 -4.7516 -4.4238 -4.4020 -4.2360 -4.2277 -2.3580 -2.3573 -1.7844 -1.7840 -1.4906 -1.4888 -1.3418 -1.3351 -0.9183 -0.9096 -0.5217 -0.5209 2.9597 2.9599 3.2476 3.2498 7.1159 7.1160 8.3798 8.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668 0.1759 ( 4059 PWs) bands (ev): -21.6723 -21.6721 -21.5625 -21.5623 -19.1378 -19.1375 -19.0998 -19.0996 -8.2938 -8.2931 -7.9967 -7.9956 -5.3658 -5.3545 -5.0913 -5.0744 -4.8599 -4.8579 -4.5787 -4.5729 -4.3882 -4.3806 -4.2331 -4.2292 -2.2710 -2.2705 -1.8618 -1.8612 -1.6275 -1.6214 -1.3751 -1.3703 -0.8189 -0.8094 -0.5330 -0.5263 2.9935 2.9948 3.2076 3.2091 7.3658 7.3698 8.2644 8.2687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668-0.3519 ( 4052 PWs) bands (ev): -21.6181 -21.6181 -21.6179 -21.6179 -19.1184 -19.1182 -19.1179 -19.1178 -8.1560 -8.1560 -8.1448 -8.1443 -5.3711 -5.3666 -5.2428 -5.2366 -4.6727 -4.6721 -4.5632 -4.5617 -4.3225 -4.3147 -4.2704 -4.2684 -2.0719 -2.0706 -2.0547 -2.0542 -1.6090 -1.6058 -1.5557 -1.5540 -0.6380 -0.6373 -0.6130 -0.6124 3.0868 3.0886 3.1078 3.1098 7.8756 7.8815 7.9505 7.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335-0.0000 ( 4079 PWs) bands (ev): -21.6491 -21.6489 -21.5587 -21.5586 -19.1407 -19.1404 -19.1103 -19.1102 -8.3890 -8.3885 -8.1625 -8.1614 -5.2290 -5.2068 -5.1107 -5.0998 -4.8557 -4.8489 -4.8385 -4.8307 -4.3421 -4.3203 -4.2294 -4.2152 -2.1637 -2.1635 -1.8714 -1.8704 -1.4762 -1.4727 -1.3980 -1.3917 -0.6339 -0.6264 -0.4528 -0.4506 3.1913 3.1918 3.3223 3.3251 7.3341 7.3347 8.2163 8.2169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 0.1759 ( 4058 PWs) bands (ev): -21.6358 -21.6356 -21.5719 -21.5718 -19.1368 -19.1365 -19.1152 -19.1150 -8.3496 -8.3491 -8.1874 -8.1864 -5.3729 -5.3644 -5.1567 -5.1491 -4.7786 -4.7721 -4.6752 -4.6628 -4.3482 -4.3360 -4.2738 -4.2663 -2.1222 -2.1219 -1.9142 -1.9137 -1.5225 -1.5196 -1.3487 -1.3448 -0.6178 -0.6114 -0.4597 -0.4562 3.2177 3.2192 3.3273 3.3299 7.4140 7.4169 7.9424 7.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335-0.3519 ( 4062 PWs) bands (ev): -21.6038 -21.6038 -21.6036 -21.6036 -19.1267 -19.1265 -19.1262 -19.1262 -8.2700 -8.2698 -8.2523 -8.2517 -5.4438 -5.4369 -5.2558 -5.2430 -4.6618 -4.6536 -4.4445 -4.4443 -4.4145 -4.4065 -4.3958 -4.3906 -2.0218 -2.0197 -2.0155 -2.0139 -1.4911 -1.4849 -1.3924 -1.3865 -0.5453 -0.5426 -0.5074 -0.5071 3.2658 3.2687 3.3094 3.3126 7.5768 7.5826 7.7129 7.7154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.0000 ( 4076 PWs) bands (ev): -21.5975 -21.5975 -21.5974 -21.5974 -19.1286 -19.1286 -19.1284 -19.1284 -8.3403 -8.3403 -8.3394 -8.3394 -5.1855 -5.1855 -5.1651 -5.1651 -4.8361 -4.8361 -4.8338 -4.8338 -4.2824 -4.2824 -4.2632 -4.2632 -1.9987 -1.9987 -1.9981 -1.9981 -1.4417 -1.4417 -1.4367 -1.4367 -0.4616 -0.4616 -0.4570 -0.4570 3.3561 3.3561 3.3578 3.3578 7.7006 7.7006 7.7011 7.7011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.1759 ( 4072 PWs) bands (ev): -21.5970 -21.5970 -21.5969 -21.5969 -19.1296 -19.1296 -19.1295 -19.1295 -8.3281 -8.3281 -8.3273 -8.3273 -5.2901 -5.2901 -5.2754 -5.2754 -4.7157 -4.7157 -4.7001 -4.7001 -4.3267 -4.3267 -4.3078 -4.3078 -2.0040 -2.0040 -2.0020 -2.0020 -1.4131 -1.4131 -1.4066 -1.4066 -0.4617 -0.4617 -0.4580 -0.4580 3.3790 3.3790 3.3818 3.3818 7.6107 7.6107 7.6144 7.6144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003-0.3519 ( 4060 PWs) bands (ev): -21.5965 -21.5965 -21.5965 -21.5965 -19.1306 -19.1306 -19.1306 -19.1306 -8.3155 -8.3155 -8.3151 -8.3151 -5.3669 -5.3669 -5.3561 -5.3561 -4.5813 -4.5813 -4.5728 -4.5728 -4.3960 -4.3960 -4.3929 -4.3929 -2.0069 -2.0069 -2.0047 -2.0047 -1.3864 -1.3864 -1.3788 -1.3788 -0.4609 -0.4609 -0.4586 -0.4586 3.4025 3.4025 3.4059 3.4059 7.5314 7.5314 7.5352 7.5352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0055-0.0000 ( 4077 PWs) bands (ev): -21.6943 -21.6942 -21.5389 -21.5389 -19.1462 -19.1460 -19.0924 -19.0924 -8.3500 -8.3498 -7.9290 -7.9281 -5.2869 -5.2744 -5.0619 -5.0619 -4.8114 -4.8064 -4.7732 -4.7516 -4.4238 -4.4020 -4.2360 -4.2277 -2.3580 -2.3573 -1.7844 -1.7840 -1.4906 -1.4888 -1.3418 -1.3351 -0.9183 -0.9096 -0.5217 -0.5209 2.9597 2.9599 3.2476 3.2498 7.1159 7.1160 8.3798 8.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0055 0.1759 ( 4059 PWs) bands (ev): -21.6723 -21.6721 -21.5625 -21.5623 -19.1378 -19.1375 -19.0998 -19.0996 -8.2938 -8.2931 -7.9967 -7.9956 -5.3658 -5.3545 -5.0913 -5.0744 -4.8599 -4.8579 -4.5787 -4.5729 -4.3882 -4.3806 -4.2331 -4.2292 -2.2710 -2.2705 -1.8618 -1.8612 -1.6275 -1.6214 -1.3751 -1.3703 -0.8189 -0.8094 -0.5330 -0.5263 2.9935 2.9948 3.2076 3.2091 7.3658 7.3698 8.2644 8.2687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0055-0.3519 ( 4052 PWs) bands (ev): -21.6181 -21.6181 -21.6179 -21.6179 -19.1184 -19.1182 -19.1179 -19.1178 -8.1560 -8.1560 -8.1448 -8.1443 -5.3711 -5.3666 -5.2427 -5.2366 -4.6727 -4.6721 -4.5632 -4.5617 -4.3225 -4.3147 -4.2704 -4.2684 -2.0719 -2.0706 -2.0547 -2.0542 -1.6090 -1.6058 -1.5557 -1.5541 -0.6380 -0.6373 -0.6130 -0.6124 3.0869 3.0886 3.1078 3.1098 7.8756 7.8815 7.9505 7.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1723-0.0000 ( 4056 PWs) bands (ev): -21.6697 -21.6694 -21.5512 -21.5511 -19.1528 -19.1525 -19.0916 -19.0915 -8.3920 -8.3917 -8.0262 -8.0248 -5.2622 -5.2390 -5.0219 -5.0157 -4.9185 -4.9045 -4.8349 -4.8249 -4.3490 -4.3269 -4.1907 -4.1772 -2.1945 -2.1939 -1.9053 -1.9041 -1.5401 -1.5368 -1.4048 -1.3968 -0.7704 -0.7593 -0.4173 -0.4162 2.9961 2.9964 3.3173 3.3213 7.4811 7.4854 8.1712 8.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1723 0.1759 ( 4059 PWs) bands (ev): -21.6525 -21.6523 -21.5688 -21.5686 -19.1441 -19.1437 -19.1008 -19.1005 -8.3341 -8.3336 -8.0731 -8.0719 -5.3919 -5.3766 -5.1315 -5.1165 -4.7669 -4.7576 -4.7113 -4.7080 -4.3125 -4.3011 -4.2715 -4.2641 -2.1408 -2.1405 -1.9300 -1.9292 -1.5839 -1.5810 -1.3381 -1.3336 -0.7520 -0.7422 -0.4664 -0.4604 3.0458 3.0461 3.2782 3.2809 7.6060 7.6121 8.1093 8.1141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1723-0.3519 ( 4050 PWs) bands (ev): -21.6109 -21.6109 -21.6107 -21.6107 -19.1226 -19.1226 -19.1222 -19.1222 -8.1984 -8.1984 -8.1974 -8.1974 -5.3671 -5.3671 -5.3532 -5.3532 -4.5279 -4.5279 -4.5013 -4.5013 -4.4245 -4.4245 -4.4081 -4.4081 -2.0222 -2.0222 -2.0213 -2.0213 -1.4628 -1.4628 -1.4569 -1.4569 -0.6091 -0.6091 -0.6008 -0.6008 3.1670 3.1670 3.1684 3.1684 7.9153 7.9153 7.9222 7.9222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3390-0.0000 ( 4060 PWs) bands (ev): -21.6224 -21.6221 -21.5728 -21.5727 -19.1546 -19.1542 -19.1020 -19.1019 -8.4441 -8.4436 -8.2240 -8.2226 -5.3101 -5.2912 -5.1266 -5.1071 -4.8636 -4.8629 -4.7058 -4.7031 -4.3565 -4.3356 -4.2587 -4.2405 -2.0586 -2.0573 -1.9694 -1.9686 -1.5252 -1.5204 -1.3685 -1.3618 -0.5445 -0.5351 -0.3042 -0.3024 3.1926 3.1929 3.4313 3.4353 7.5129 7.5133 7.7567 7.7617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3390 0.1759 ( 4064 PWs) bands (ev): -21.6148 -21.6146 -21.5797 -21.5796 -19.1478 -19.1475 -19.1106 -19.1105 -8.4022 -8.4020 -8.2440 -8.2428 -5.4037 -5.3922 -5.1215 -5.1160 -4.8979 -4.8854 -4.5812 -4.5762 -4.3917 -4.3801 -4.2757 -4.2640 -2.0359 -2.0350 -1.9705 -1.9692 -1.4630 -1.4592 -1.3353 -1.3305 -0.5437 -0.5359 -0.3589 -0.3559 3.2405 3.2415 3.4089 3.4122 7.5278 7.5296 7.8299 7.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3390-0.3519 ( 4058 PWs) bands (ev): -21.5969 -21.5969 -21.5967 -21.5967 -19.1302 -19.1301 -19.1298 -19.1298 -8.3127 -8.3125 -8.3117 -8.3110 -5.3735 -5.3634 -5.3333 -5.3328 -4.6953 -4.6860 -4.6299 -4.6093 -4.3659 -4.3570 -4.3358 -4.3268 -1.9922 -1.9915 -1.9901 -1.9886 -1.3647 -1.3605 -1.3430 -1.3389 -0.4891 -0.4853 -0.4638 -0.4629 3.3261 3.3264 3.3504 3.3534 7.6731 7.6790 7.7203 7.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4948 0.0000 ( 4067 PWs) bands (ev): -21.6077 -21.6076 -21.5741 -21.5739 -19.1470 -19.1467 -19.1161 -19.1160 -8.4088 -8.4082 -8.3739 -8.3729 -5.2944 -5.2807 -5.1997 -5.1811 -4.8205 -4.8169 -4.6516 -4.6439 -4.3667 -4.3551 -4.3486 -4.3349 -2.1838 -2.1833 -1.8066 -1.8049 -1.4449 -1.4395 -1.3410 -1.3367 -0.4117 -0.4063 -0.3080 -0.3052 3.3505 3.3516 3.4842 3.4866 6.9844 6.9860 8.1154 8.1182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4948 0.1759 ( 4059 PWs) bands (ev): -21.6024 -21.6023 -21.5786 -21.5785 -19.1433 -19.1431 -19.1215 -19.1214 -8.4009 -8.4006 -8.3667 -8.3662 -5.4000 -5.3911 -5.1090 -5.0946 -4.9158 -4.9101 -4.5419 -4.5312 -4.4309 -4.4173 -4.3061 -4.2959 -2.1340 -2.1335 -1.8615 -1.8602 -1.4167 -1.4155 -1.3273 -1.3252 -0.4021 -0.3978 -0.3299 -0.3280 3.3812 3.3828 3.4786 3.4809 7.1213 7.1222 8.0072 8.0109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4948-0.3519 ( 4058 PWs) bands (ev): -21.5901 -21.5901 -21.5900 -21.5900 -19.1332 -19.1332 -19.1332 -19.1330 -8.3836 -8.3830 -8.3695 -8.3693 -5.4433 -5.4329 -5.1419 -5.1341 -4.8965 -4.8941 -4.5601 -4.5396 -4.3472 -4.3470 -4.3286 -4.3272 -2.0022 -2.0003 -1.9994 -1.9972 -1.3820 -1.3753 -1.3303 -1.3237 -0.3786 -0.3757 -0.3637 -0.3631 3.4387 3.4435 3.4445 3.4457 7.4992 7.5020 7.5541 7.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3280 0.0000 ( 4062 PWs) bands (ev): -21.6509 -21.6508 -21.5434 -21.5433 -19.1288 -19.1287 -19.1283 -19.1282 -8.4099 -8.4095 -8.2456 -8.2451 -5.2760 -5.2649 -5.2054 -5.1998 -4.7747 -4.7728 -4.6925 -4.6815 -4.4154 -4.3971 -4.3376 -4.3294 -2.2716 -2.2715 -1.7215 -1.7205 -1.3561 -1.3540 -1.3476 -1.3435 -0.5025 -0.4991 -0.4478 -0.4458 3.3142 3.3155 3.3386 3.3393 6.7395 6.7411 8.6472 8.6506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3280 0.1759 ( 4057 PWs) bands (ev): -21.6353 -21.6352 -21.5593 -21.5592 -19.1292 -19.1291 -19.1280 -19.1280 -8.3881 -8.3874 -8.2705 -8.2697 -5.3839 -5.3771 -5.1430 -5.1286 -4.8275 -4.8166 -4.5677 -4.5643 -4.4081 -4.4041 -4.3156 -4.3134 -2.2015 -2.2011 -1.8140 -1.8134 -1.4529 -1.4502 -1.3426 -1.3390 -0.4768 -0.4734 -0.4209 -0.4189 3.3084 3.3117 3.3526 3.3556 6.9819 6.9835 8.1896 8.1935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3280-0.3519 ( 4066 PWs) bands (ev): -21.5975 -21.5975 -21.5973 -21.5973 -19.1289 -19.1288 -19.1285 -19.1285 -8.3397 -8.3391 -8.3217 -8.3211 -5.4349 -5.4261 -5.1451 -5.1325 -4.8221 -4.8200 -4.5149 -4.5094 -4.3598 -4.3453 -4.3207 -4.3193 -2.0216 -2.0198 -2.0191 -2.0174 -1.4893 -1.4827 -1.3989 -1.3924 -0.4281 -0.4275 -0.4172 -0.4161 3.3196 3.3240 3.3508 3.3538 7.5073 7.5119 7.6173 7.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-0.0000 ( 4067 PWs) bands (ev): -21.6858 -21.6858 -21.5342 -21.5342 -19.1379 -19.1379 -19.1069 -19.1069 -8.3714 -8.3714 -8.0304 -8.0304 -5.3252 -5.3252 -5.1231 -5.1231 -4.7318 -4.7318 -4.6662 -4.6662 -4.4787 -4.4787 -4.3084 -4.3084 -2.3519 -2.3519 -1.7174 -1.7174 -1.4136 -1.4136 -1.2811 -1.2811 -0.8062 -0.8062 -0.5297 -0.5297 3.1013 3.1013 3.2432 3.2432 6.8026 6.8026 8.5759 8.5759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612 0.1759 ( 4062 PWs) bands (ev): -21.6643 -21.6642 -21.5572 -21.5570 -19.1328 -19.1326 -19.1109 -19.1107 -8.3297 -8.3290 -8.0906 -8.0898 -5.3492 -5.3389 -5.1662 -5.1491 -4.7931 -4.7894 -4.5747 -4.5670 -4.3576 -4.3393 -4.3312 -4.3168 -2.2614 -2.2614 -1.8177 -1.8174 -1.5266 -1.5197 -1.4069 -1.4019 -0.6919 -0.6846 -0.5147 -0.5096 3.1158 3.1174 3.2217 3.2221 7.1026 7.1051 8.2869 8.2899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-0.3519 ( 4050 PWs) bands (ev): -21.6115 -21.6115 -21.6112 -21.6112 -19.1214 -19.1212 -19.1210 -19.1210 -8.2193 -8.2186 -8.2180 -8.2178 -5.3073 -5.2908 -5.2838 -5.2835 -4.6603 -4.6552 -4.6519 -4.6473 -4.2894 -4.2778 -4.2655 -4.2590 -2.0446 -2.0433 -2.0429 -2.0410 -1.5723 -1.5686 -1.5662 -1.5609 -0.5532 -0.5524 -0.5456 -0.5451 3.1627 3.1672 3.1685 3.1707 7.7430 7.7440 7.7477 7.7491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0110-0.0000 ( 4079 PWs) bands (ev): -21.6491 -21.6489 -21.5587 -21.5586 -19.1407 -19.1404 -19.1103 -19.1102 -8.3890 -8.3885 -8.1625 -8.1614 -5.2290 -5.2068 -5.1107 -5.0998 -4.8557 -4.8489 -4.8385 -4.8307 -4.3421 -4.3203 -4.2294 -4.2152 -2.1637 -2.1635 -1.8714 -1.8704 -1.4762 -1.4727 -1.3980 -1.3917 -0.6339 -0.6264 -0.4528 -0.4506 3.1913 3.1918 3.3223 3.3251 7.3341 7.3347 8.2163 8.2169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0110 0.1759 ( 4058 PWs) bands (ev): -21.6358 -21.6356 -21.5719 -21.5718 -19.1368 -19.1365 -19.1152 -19.1150 -8.3496 -8.3491 -8.1874 -8.1864 -5.3729 -5.3644 -5.1567 -5.1491 -4.7786 -4.7721 -4.6752 -4.6629 -4.3482 -4.3360 -4.2738 -4.2663 -2.1222 -2.1219 -1.9142 -1.9137 -1.5225 -1.5196 -1.3487 -1.3448 -0.6178 -0.6114 -0.4597 -0.4562 3.2177 3.2192 3.3273 3.3299 7.4140 7.4169 7.9424 7.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0110-0.3519 ( 4062 PWs) bands (ev): -21.6038 -21.6038 -21.6036 -21.6036 -19.1267 -19.1265 -19.1262 -19.1262 -8.2700 -8.2698 -8.2523 -8.2517 -5.4438 -5.4369 -5.2558 -5.2430 -4.6618 -4.6536 -4.4445 -4.4443 -4.4145 -4.4065 -4.3958 -4.3906 -2.0218 -2.0197 -2.0155 -2.0139 -1.4911 -1.4849 -1.3924 -1.3865 -0.5453 -0.5426 -0.5074 -0.5071 3.2658 3.2687 3.3094 3.3126 7.5768 7.5826 7.7129 7.7154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778-0.0000 ( 4060 PWs) bands (ev): -21.6224 -21.6221 -21.5728 -21.5727 -19.1546 -19.1542 -19.1020 -19.1019 -8.4441 -8.4436 -8.2240 -8.2226 -5.3101 -5.2912 -5.1266 -5.1071 -4.8636 -4.8629 -4.7058 -4.7031 -4.3565 -4.3356 -4.2587 -4.2405 -2.0586 -2.0573 -1.9694 -1.9686 -1.5252 -1.5204 -1.3685 -1.3618 -0.5445 -0.5351 -0.3042 -0.3024 3.1926 3.1929 3.4313 3.4353 7.5129 7.5133 7.7567 7.7617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778 0.1759 ( 4064 PWs) bands (ev): -21.6148 -21.6146 -21.5797 -21.5796 -19.1478 -19.1475 -19.1106 -19.1105 -8.4022 -8.4020 -8.2440 -8.2428 -5.4037 -5.3922 -5.1215 -5.1160 -4.8979 -4.8854 -4.5812 -4.5762 -4.3917 -4.3801 -4.2757 -4.2640 -2.0359 -2.0350 -1.9705 -1.9692 -1.4630 -1.4592 -1.3353 -1.3305 -0.5437 -0.5360 -0.3589 -0.3559 3.2405 3.2415 3.4089 3.4122 7.5278 7.5296 7.8299 7.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778-0.3519 ( 4058 PWs) bands (ev): -21.5969 -21.5969 -21.5967 -21.5967 -19.1302 -19.1301 -19.1298 -19.1298 -8.3127 -8.3125 -8.3117 -8.3110 -5.3735 -5.3634 -5.3333 -5.3328 -4.6953 -4.6860 -4.6299 -4.6093 -4.3659 -4.3570 -4.3358 -4.3268 -1.9922 -1.9915 -1.9901 -1.9886 -1.3647 -1.3605 -1.3430 -1.3389 -0.4891 -0.4853 -0.4638 -0.4629 3.3261 3.3264 3.3504 3.3534 7.6731 7.6790 7.7203 7.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3446-0.0000 ( 4066 PWs) bands (ev): -21.5869 -21.5868 -21.5819 -21.5817 -19.1650 -19.1647 -19.1036 -19.1036 -8.5222 -8.5218 -8.3616 -8.3604 -5.3830 -5.3691 -5.1827 -5.1642 -4.7570 -4.7553 -4.5426 -4.5345 -4.4984 -4.4776 -4.3741 -4.3505 -2.2530 -2.2519 -1.7683 -1.7658 -1.4969 -1.4912 -1.2457 -1.2402 -0.3522 -0.3441 -0.1085 -0.1071 3.3450 3.3456 3.5841 3.5880 6.8267 6.8271 7.8374 7.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3446 0.1759 ( 4066 PWs) bands (ev): -21.5857 -21.5857 -21.5822 -21.5820 -19.1569 -19.1566 -19.1135 -19.1134 -8.4942 -8.4940 -8.3770 -8.3760 -5.4148 -5.4029 -5.0732 -5.0563 -4.9792 -4.9749 -4.5160 -4.4942 -4.4823 -4.4751 -4.3074 -4.2955 -2.1680 -2.1674 -1.8235 -1.8216 -1.4260 -1.4224 -1.2496 -1.2454 -0.3464 -0.3399 -0.1729 -0.1721 3.3822 3.3842 3.5510 3.5546 7.0399 7.0407 7.9561 7.9617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3446-0.3519 ( 4090 PWs) bands (ev): -21.5836 -21.5836 -21.5835 -21.5835 -19.1361 -19.1361 -19.1359 -19.1359 -8.4296 -8.4296 -8.4290 -8.4290 -5.3055 -5.3055 -5.2891 -5.2891 -4.8032 -4.8032 -4.7778 -4.7778 -4.3080 -4.3080 -4.2914 -4.2914 -1.9818 -1.9818 -1.9806 -1.9806 -1.3038 -1.3038 -1.3018 -1.3018 -0.2902 -0.2902 -0.2866 -0.2866 3.4686 3.4686 3.4719 3.4719 7.6215 7.6215 7.6254 7.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4892 0.0000 ( 4070 PWs) bands (ev): -21.6070 -21.6069 -21.5481 -21.5480 -19.1646 -19.1644 -19.1104 -19.1104 -8.5251 -8.5249 -8.4598 -8.4592 -5.3576 -5.3493 -5.1856 -5.1725 -4.7346 -4.7317 -4.6211 -4.6202 -4.5649 -4.5538 -4.3433 -4.3339 -2.3601 -2.3597 -1.6517 -1.6497 -1.4231 -1.4191 -1.1835 -1.1808 -0.2394 -0.2354 -0.0482 -0.0471 3.4727 3.4733 3.6594 3.6614 6.4015 6.4022 8.0400 8.0403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4892 0.1759 ( 4081 PWs) bands (ev): -21.5982 -21.5981 -21.5566 -21.5565 -19.1571 -19.1570 -19.1188 -19.1188 -8.5182 -8.5178 -8.4684 -8.4678 -5.3915 -5.3785 -5.1257 -5.1144 -4.9077 -4.8983 -4.5471 -4.5403 -4.4592 -4.4476 -4.3711 -4.3557 -2.2538 -2.2535 -1.7506 -1.7491 -1.4012 -1.3990 -1.2238 -1.2207 -0.2217 -0.2185 -0.0890 -0.0879 3.4919 3.4938 3.6276 3.6304 6.7094 6.7098 8.1394 8.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4892-0.3519 ( 4054 PWs) bands (ev): -21.5772 -21.5772 -21.5771 -21.5771 -19.1384 -19.1384 -19.1383 -19.1383 -8.4978 -8.4973 -8.4905 -8.4904 -5.3703 -5.3617 -5.1930 -5.1897 -4.8594 -4.8462 -4.6569 -4.6411 -4.3569 -4.3561 -4.3376 -4.3334 -2.0012 -2.0002 -2.0001 -1.9984 -1.3329 -1.3290 -1.3113 -1.3077 -0.1729 -0.1709 -0.1587 -0.1582 3.5507 3.5548 3.5559 3.5566 7.4747 7.4757 7.5026 7.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3225 0.0000 ( 4062 PWs) bands (ev): -21.6321 -21.6321 -21.5358 -21.5358 -19.1504 -19.1504 -19.1187 -19.1187 -8.4627 -8.4627 -8.4105 -8.4105 -5.2802 -5.2802 -5.2424 -5.2424 -4.7323 -4.7323 -4.6895 -4.6895 -4.4779 -4.4779 -4.3567 -4.3567 -2.3455 -2.3455 -1.6359 -1.6359 -1.3585 -1.3585 -1.2269 -1.2269 -0.3157 -0.3157 -0.2168 -0.2168 3.4124 3.4124 3.5474 3.5474 6.3777 6.3777 8.4295 8.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3225 0.1759 ( 4070 PWs) bands (ev): -21.6182 -21.6181 -21.5500 -21.5499 -19.1459 -19.1458 -19.1234 -19.1233 -8.4601 -8.4595 -8.4231 -8.4225 -5.3206 -5.3024 -5.2678 -5.2577 -4.7011 -4.6928 -4.6524 -4.6398 -4.4281 -4.4053 -4.3881 -4.3862 -2.2520 -2.2516 -1.7527 -1.7520 -1.3804 -1.3788 -1.2879 -1.2845 -0.2891 -0.2877 -0.2215 -0.2191 3.4244 3.4258 3.5209 3.5226 6.7027 6.7027 8.3329 8.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3225-0.3519 ( 4036 PWs) bands (ev): -21.5842 -21.5842 -21.5841 -21.5841 -19.1348 -19.1346 -19.1346 -19.1346 -8.4468 -8.4461 -8.4458 -8.4455 -5.3239 -5.3081 -5.2978 -5.2964 -4.6584 -4.6564 -4.6455 -4.6451 -4.3890 -4.3738 -4.3644 -4.3611 -2.0171 -2.0161 -2.0149 -2.0137 -1.3756 -1.3733 -1.3704 -1.3665 -0.2446 -0.2444 -0.2429 -0.2412 3.4619 3.4672 3.4694 3.4705 7.4795 7.4824 7.4837 7.4839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1557-0.0000 ( 4062 PWs) bands (ev): -21.6509 -21.6508 -21.5434 -21.5433 -19.1288 -19.1287 -19.1283 -19.1282 -8.4099 -8.4095 -8.2456 -8.2451 -5.2760 -5.2649 -5.2054 -5.1998 -4.7747 -4.7728 -4.6925 -4.6815 -4.4154 -4.3971 -4.3376 -4.3294 -2.2716 -2.2715 -1.7215 -1.7205 -1.3561 -1.3540 -1.3476 -1.3435 -0.5025 -0.4991 -0.4478 -0.4458 3.3142 3.3155 3.3386 3.3393 6.7395 6.7411 8.6472 8.6506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1557 0.1759 ( 4057 PWs) bands (ev): -21.6353 -21.6352 -21.5593 -21.5592 -19.1292 -19.1291 -19.1280 -19.1280 -8.3881 -8.3874 -8.2705 -8.2697 -5.3839 -5.3771 -5.1430 -5.1286 -4.8275 -4.8166 -4.5677 -4.5643 -4.4081 -4.4041 -4.3156 -4.3134 -2.2015 -2.2011 -1.8140 -1.8134 -1.4529 -1.4502 -1.3426 -1.3390 -0.4768 -0.4734 -0.4209 -0.4189 3.3084 3.3117 3.3526 3.3556 6.9819 6.9835 8.1896 8.1935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1557-0.3519 ( 4066 PWs) bands (ev): -21.5975 -21.5975 -21.5973 -21.5973 -19.1289 -19.1288 -19.1285 -19.1285 -8.3397 -8.3392 -8.3217 -8.3211 -5.4349 -5.4261 -5.1451 -5.1325 -4.8221 -4.8200 -4.5149 -4.5094 -4.3598 -4.3453 -4.3207 -4.3193 -2.0216 -2.0198 -2.0191 -2.0174 -1.4893 -1.4827 -1.3989 -1.3924 -0.4281 -0.4275 -0.4172 -0.4161 3.3196 3.3240 3.3508 3.3538 7.5073 7.5119 7.6173 7.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0166 0.0000 ( 4076 PWs) bands (ev): -21.5975 -21.5975 -21.5974 -21.5974 -19.1286 -19.1286 -19.1284 -19.1284 -8.3403 -8.3403 -8.3394 -8.3394 -5.1855 -5.1855 -5.1651 -5.1651 -4.8361 -4.8361 -4.8338 -4.8338 -4.2824 -4.2824 -4.2632 -4.2632 -1.9987 -1.9987 -1.9981 -1.9981 -1.4417 -1.4417 -1.4367 -1.4367 -0.4616 -0.4616 -0.4570 -0.4570 3.3561 3.3561 3.3578 3.3578 7.7006 7.7006 7.7011 7.7011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0166 0.1759 ( 4072 PWs) bands (ev): -21.5970 -21.5970 -21.5969 -21.5969 -19.1296 -19.1296 -19.1295 -19.1295 -8.3281 -8.3281 -8.3273 -8.3273 -5.2901 -5.2901 -5.2754 -5.2754 -4.7157 -4.7157 -4.7001 -4.7001 -4.3267 -4.3267 -4.3078 -4.3078 -2.0040 -2.0040 -2.0020 -2.0020 -1.4131 -1.4131 -1.4066 -1.4066 -0.4617 -0.4617 -0.4580 -0.4580 3.3790 3.3790 3.3818 3.3818 7.6107 7.6107 7.6144 7.6144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0166-0.3519 ( 4060 PWs) bands (ev): -21.5965 -21.5965 -21.5965 -21.5965 -19.1306 -19.1306 -19.1306 -19.1306 -8.3155 -8.3155 -8.3151 -8.3151 -5.3669 -5.3669 -5.3561 -5.3561 -4.5813 -4.5813 -4.5728 -4.5728 -4.3960 -4.3960 -4.3929 -4.3929 -2.0069 -2.0069 -2.0047 -2.0047 -1.3864 -1.3864 -1.3788 -1.3788 -0.4609 -0.4609 -0.4586 -0.4586 3.4025 3.4025 3.4059 3.4059 7.5314 7.5314 7.5352 7.5352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1502 0.0000 ( 4067 PWs) bands (ev): -21.6077 -21.6076 -21.5741 -21.5739 -19.1470 -19.1467 -19.1161 -19.1160 -8.4088 -8.4082 -8.3739 -8.3729 -5.2944 -5.2807 -5.1997 -5.1811 -4.8204 -4.8169 -4.6516 -4.6439 -4.3667 -4.3551 -4.3486 -4.3349 -2.1838 -2.1833 -1.8066 -1.8049 -1.4449 -1.4395 -1.3410 -1.3367 -0.4117 -0.4063 -0.3080 -0.3052 3.3505 3.3516 3.4842 3.4866 6.9844 6.9860 8.1154 8.1182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1502 0.1759 ( 4059 PWs) bands (ev): -21.6024 -21.6023 -21.5786 -21.5785 -19.1433 -19.1431 -19.1215 -19.1214 -8.4009 -8.4006 -8.3668 -8.3662 -5.4000 -5.3911 -5.1090 -5.0946 -4.9158 -4.9101 -4.5419 -4.5312 -4.4309 -4.4173 -4.3061 -4.2959 -2.1340 -2.1335 -1.8615 -1.8602 -1.4167 -1.4155 -1.3273 -1.3252 -0.4021 -0.3978 -0.3299 -0.3280 3.3812 3.3828 3.4786 3.4809 7.1213 7.1222 8.0072 8.0109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1502-0.3519 ( 4058 PWs) bands (ev): -21.5901 -21.5901 -21.5900 -21.5900 -19.1332 -19.1332 -19.1332 -19.1330 -8.3836 -8.3830 -8.3695 -8.3693 -5.4433 -5.4329 -5.1419 -5.1341 -4.8965 -4.8941 -4.5601 -4.5396 -4.3472 -4.3470 -4.3286 -4.3272 -2.0022 -2.0003 -1.9994 -1.9972 -1.3820 -1.3753 -1.3303 -1.3237 -0.3786 -0.3757 -0.3637 -0.3631 3.4387 3.4435 3.4445 3.4457 7.4992 7.5020 7.5541 7.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3170 0.0000 ( 4070 PWs) bands (ev): -21.6070 -21.6069 -21.5481 -21.5480 -19.1646 -19.1644 -19.1104 -19.1104 -8.5251 -8.5249 -8.4598 -8.4592 -5.3576 -5.3493 -5.1856 -5.1725 -4.7346 -4.7317 -4.6211 -4.6202 -4.5649 -4.5538 -4.3433 -4.3339 -2.3601 -2.3597 -1.6517 -1.6497 -1.4231 -1.4191 -1.1835 -1.1808 -0.2394 -0.2354 -0.0482 -0.0471 3.4727 3.4733 3.6594 3.6614 6.4015 6.4022 8.0400 8.0403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3170 0.1759 ( 4081 PWs) bands (ev): -21.5982 -21.5981 -21.5566 -21.5565 -19.1571 -19.1570 -19.1188 -19.1188 -8.5182 -8.5178 -8.4684 -8.4678 -5.3915 -5.3785 -5.1257 -5.1144 -4.9077 -4.8983 -4.5471 -4.5403 -4.4592 -4.4476 -4.3711 -4.3557 -2.2538 -2.2535 -1.7506 -1.7491 -1.4012 -1.3990 -1.2238 -1.2207 -0.2217 -0.2185 -0.0890 -0.0879 3.4919 3.4938 3.6276 3.6304 6.7094 6.7098 8.1394 8.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3170-0.3519 ( 4054 PWs) bands (ev): -21.5772 -21.5772 -21.5771 -21.5771 -19.1384 -19.1384 -19.1383 -19.1383 -8.4978 -8.4973 -8.4905 -8.4904 -5.3703 -5.3617 -5.1930 -5.1897 -4.8594 -4.8462 -4.6569 -4.6411 -4.3569 -4.3561 -4.3376 -4.3334 -2.0012 -2.0002 -2.0001 -1.9984 -1.3329 -1.3290 -1.3113 -1.3077 -0.1729 -0.1709 -0.1587 -0.1582 3.5507 3.5548 3.5559 3.5566 7.4747 7.4757 7.5026 7.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5168 0.0000 ( 4084 PWs) bands (ev): -21.6050 -21.6050 -21.5366 -21.5366 -19.1720 -19.1720 -19.1091 -19.1091 -8.5813 -8.5813 -8.5033 -8.5033 -5.3634 -5.3634 -5.1143 -5.1143 -4.7451 -4.7451 -4.6802 -4.6802 -4.6544 -4.6544 -4.2858 -4.2858 -2.4388 -2.4388 -1.5941 -1.5941 -1.4105 -1.4105 -1.1152 -1.1152 -0.1379 -0.1379 0.0777 0.0777 3.5654 3.5654 3.7485 3.7485 6.1783 6.1783 7.9766 7.9766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5168 0.1759 ( 4084 PWs) bands (ev): -21.5949 -21.5949 -21.5466 -21.5465 -19.1630 -19.1630 -19.1186 -19.1186 -8.5739 -8.5734 -8.5196 -8.5192 -5.3928 -5.3765 -5.0771 -5.0579 -4.9422 -4.9422 -4.6085 -4.5909 -4.4279 -4.4059 -4.4006 -4.3971 -2.3081 -2.3079 -1.7113 -1.7099 -1.3957 -1.3941 -1.1860 -1.1830 -0.1172 -0.1163 0.0304 0.0313 3.5775 3.5794 3.7088 3.7111 6.5466 6.5468 8.0976 8.1015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5168-0.3519 ( 4068 PWs) bands (ev): -21.5707 -21.5707 -21.5707 -21.5707 -19.1410 -19.1410 -19.1410 -19.1410 -8.5511 -8.5511 -8.5504 -8.5504 -5.3066 -5.3066 -5.2854 -5.2854 -4.7047 -4.7047 -4.7000 -4.7000 -4.3977 -4.3977 -4.3807 -4.3807 -2.0039 -2.0039 -2.0029 -2.0029 -1.3175 -1.3175 -1.3143 -1.3143 -0.0559 -0.0559 -0.0546 -0.0546 3.6298 3.6298 3.6327 3.6327 7.4543 7.4543 7.4550 7.4550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.0735 ev ! total energy = -171.34968441 Ry Harris-Foulkes estimate = -171.34968441 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.84123970 Ry hartree contribution = 63.97162006 Ry xc contribution = -39.99214222 Ry ewald contribution = -96.48792255 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SO2.save init_run : 3.29s CPU 3.72s WALL ( 1 calls) electrons : 165.71s CPU 167.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 2.35s WALL ( 1 calls) potinit : 0.13s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 141.28s CPU 142.71s WALL ( 22 calls) sum_band : 21.84s CPU 22.09s WALL ( 22 calls) v_of_rho : 0.21s CPU 0.23s WALL ( 23 calls) v_h : 0.02s CPU 0.02s WALL ( 23 calls) v_xc : 0.19s CPU 0.20s WALL ( 23 calls) newd : 2.22s CPU 2.24s WALL ( 23 calls) mix_rho : 0.18s CPU 0.20s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.35s WALL ( 2700 calls) cegterg : 135.69s CPU 136.98s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.44s WALL ( 1320 calls) addusdens : 0.91s CPU 0.91s WALL ( 22 calls) Called by *egterg: h_psi : 99.59s CPU 102.30s WALL ( 4482 calls) s_psi : 6.30s CPU 6.31s WALL ( 4482 calls) g_psi : 0.14s CPU 0.18s WALL ( 3102 calls) cdiaghg : 19.56s CPU 17.76s WALL ( 4422 calls) cegterg:over : 4.64s CPU 4.37s WALL ( 3102 calls) cegterg:upda : 0.81s CPU 2.03s WALL ( 3102 calls) cegterg:last : 0.53s CPU 1.10s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 91.48s CPU 93.07s WALL ( 4482 calls) h_psi:vnl : 8.07s CPU 9.07s WALL ( 4482 calls) add_vuspsi : 3.07s CPU 4.40s WALL ( 4482 calls) General routines calbec : 6.77s CPU 6.11s WALL ( 5802 calls) fft : 0.55s CPU 0.60s WALL ( 697 calls) ffts : 0.06s CPU 0.05s WALL ( 180 calls) fftw : 107.05s CPU 105.81s WALL ( 741036 calls) interpolate : 0.17s CPU 0.18s WALL ( 180 calls) Parallel routines fft_scatter : 98.34s CPU 78.09s WALL ( 741913 calls) PWSCF : 2m53.80s CPU 2m58.25s WALL This run was terminated on: 16:34:47 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=