Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:12 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 36 processors 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 46 26 8 1586 680 108 Max 48 27 9 1589 701 112 Sum 1675 961 289 57133 24875 3965 bravais-lattice index = 14 lattice parameter (alat) = 7.9629 a.u. unit-cell volume = 571.3230 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 7.962927 celldm(2)= 1.015378 celldm(3)= 1.114386 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.015378 0.000000 ) a(3) = ( 0.000000 0.000000 1.114386 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.984855 -0.000000 ) b(3) = ( 0.000000 0.000000 0.897355 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.5571930 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5076890 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5076890 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5571930 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5571930 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5076890 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5076890 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5571930 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1794710), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3589420), wk = 0.0133333 k( 4) = ( 0.0000000 0.1969710 -0.0000000), wk = 0.0133333 k( 5) = ( 0.0000000 0.1969710 0.1794710), wk = 0.0266667 k( 6) = ( 0.0000000 0.1969710 0.3589420), wk = 0.0266667 k( 7) = ( 0.0000000 0.3939419 -0.0000000), wk = 0.0133333 k( 8) = ( 0.0000000 0.3939419 0.1794710), wk = 0.0266667 k( 9) = ( 0.0000000 0.3939419 0.3589420), wk = 0.0266667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0133333 k( 11) = ( 0.1666667 -0.0000000 0.1794710), wk = 0.0266667 k( 12) = ( 0.1666667 -0.0000000 0.3589420), wk = 0.0266667 k( 13) = ( 0.1666667 0.1969710 -0.0000000), wk = 0.0266667 k( 14) = ( 0.1666667 0.1969710 0.1794710), wk = 0.0533333 k( 15) = ( 0.1666667 0.1969710 0.3589420), wk = 0.0533333 k( 16) = ( 0.1666667 0.3939419 -0.0000000), wk = 0.0266667 k( 17) = ( 0.1666667 0.3939419 0.1794710), wk = 0.0533333 k( 18) = ( 0.1666667 0.3939419 0.3589420), wk = 0.0533333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0133333 k( 20) = ( 0.3333333 -0.0000000 0.1794710), wk = 0.0266667 k( 21) = ( 0.3333333 -0.0000000 0.3589420), wk = 0.0266667 k( 22) = ( 0.3333333 0.1969710 -0.0000000), wk = 0.0266667 k( 23) = ( 0.3333333 0.1969710 0.1794710), wk = 0.0533333 k( 24) = ( 0.3333333 0.1969710 0.3589420), wk = 0.0533333 k( 25) = ( 0.3333333 0.3939419 -0.0000000), wk = 0.0266667 k( 26) = ( 0.3333333 0.3939419 0.1794710), wk = 0.0533333 k( 27) = ( 0.3333333 0.3939419 0.3589420), wk = 0.0533333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0066667 k( 29) = ( -0.5000000 0.0000000 0.1794710), wk = 0.0133333 k( 30) = ( -0.5000000 0.0000000 0.3589420), wk = 0.0133333 k( 31) = ( -0.5000000 0.1969710 0.0000000), wk = 0.0133333 k( 32) = ( -0.5000000 0.1969710 0.1794710), wk = 0.0266667 k( 33) = ( -0.5000000 0.1969710 0.3589420), wk = 0.0266667 k( 34) = ( -0.5000000 0.3939419 0.0000000), wk = 0.0133333 k( 35) = ( -0.5000000 0.3939419 0.1794710), wk = 0.0266667 k( 36) = ( -0.5000000 0.3939419 0.3589420), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0133333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0266667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0133333 k( 11) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0266667 k( 12) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0266667 k( 13) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.1666667 0.2000000 0.2000000), wk = 0.0533333 k( 15) = ( 0.1666667 0.2000000 0.4000000), wk = 0.0533333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0266667 k( 17) = ( 0.1666667 0.4000000 0.2000000), wk = 0.0533333 k( 18) = ( 0.1666667 0.4000000 0.4000000), wk = 0.0533333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0133333 k( 20) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0266667 k( 21) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0266667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0533333 k( 24) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0533333 k( 25) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0533333 k( 27) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0533333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0066667 k( 29) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0133333 k( 30) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0133333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0133333 k( 32) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0266667 k( 33) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0266667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0133333 k( 35) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0266667 k( 36) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0266667 Dense grid: 57133 G-vectors FFT dimensions: ( 45, 48, 54) Smooth grid: 24875 G-vectors FFT dimensions: ( 36, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 182, 76) NL pseudopotentials 0.25 Mb ( 91, 180) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1586) G-vector shells 0.01 Mb ( 799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 182, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99020, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 14.1 secs total energy = -369.24327930 Ry Harris-Foulkes estimate = -370.30485391 Ry estimated scf accuracy < 1.52219264 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 5.6 total cpu time spent up to now is 23.0 secs total energy = -369.65876462 Ry Harris-Foulkes estimate = -370.33249649 Ry estimated scf accuracy < 1.35261608 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 1.1 total cpu time spent up to now is 26.6 secs total energy = -369.69365075 Ry Harris-Foulkes estimate = -369.79095628 Ry estimated scf accuracy < 0.15317141 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.1 secs total energy = -369.96835074 Ry Harris-Foulkes estimate = -370.06791699 Ry estimated scf accuracy < 0.40489097 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -369.91611791 Ry Harris-Foulkes estimate = -369.97575937 Ry estimated scf accuracy < 0.20294425 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.2 total cpu time spent up to now is 43.9 secs total energy = -369.94166455 Ry Harris-Foulkes estimate = -369.94771249 Ry estimated scf accuracy < 0.01728793 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.70E-05, avg # of iterations = 8.4 total cpu time spent up to now is 51.9 secs total energy = -369.94518129 Ry Harris-Foulkes estimate = -369.94547493 Ry estimated scf accuracy < 0.00278762 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 6.8 total cpu time spent up to now is 61.0 secs total energy = -369.94604593 Ry Harris-Foulkes estimate = -369.94623844 Ry estimated scf accuracy < 0.00096237 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 1.5 total cpu time spent up to now is 64.8 secs total energy = -369.94596287 Ry Harris-Foulkes estimate = -369.94608252 Ry estimated scf accuracy < 0.00054525 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-07, avg # of iterations = 2.6 total cpu time spent up to now is 69.4 secs total energy = -369.94599966 Ry Harris-Foulkes estimate = -369.94602543 Ry estimated scf accuracy < 0.00016723 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 74.0 secs total energy = -369.94599284 Ry Harris-Foulkes estimate = -369.94601431 Ry estimated scf accuracy < 0.00008730 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.6 total cpu time spent up to now is 78.4 secs total energy = -369.94599324 Ry Harris-Foulkes estimate = -369.94600172 Ry estimated scf accuracy < 0.00002948 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 3.8 total cpu time spent up to now is 84.1 secs total energy = -369.94599890 Ry Harris-Foulkes estimate = -369.94600006 Ry estimated scf accuracy < 0.00000300 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-09, avg # of iterations = 4.1 total cpu time spent up to now is 91.1 secs total energy = -369.94600038 Ry Harris-Foulkes estimate = -369.94600044 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 96.4 secs total energy = -369.94600040 Ry Harris-Foulkes estimate = -369.94600046 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.8 total cpu time spent up to now is 101.6 secs total energy = -369.94600043 Ry Harris-Foulkes estimate = -369.94600043 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 3.6 total cpu time spent up to now is 107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3103 PWs) bands (ev): -28.5087 -28.5087 -28.4151 -28.4151 -13.7731 -13.7731 -12.8450 -12.8450 -10.6348 -10.6348 -10.5740 -10.5740 -9.8722 -9.8722 -9.7376 -9.7376 -9.6173 -9.6173 -9.3586 -9.3586 -9.3462 -9.3462 -8.9394 -8.9394 -8.7204 -8.7204 -8.5964 -8.5964 1.1515 1.1515 1.1616 1.1616 1.7575 1.7575 2.5688 2.5688 2.5861 2.5861 3.0615 3.0615 4.1821 4.1821 4.7787 4.7787 6.3795 6.3795 6.6719 6.6719 7.4220 7.4220 8.1400 8.1400 8.1402 8.1402 8.1886 8.1886 8.2408 8.2408 9.2714 9.2714 9.3122 9.3122 9.6091 9.6091 15.2935 15.2935 15.4641 15.4641 15.9404 15.9404 16.8212 16.8212 17.5009 17.5010 17.5338 17.5338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1795 ( 3123 PWs) bands (ev): -28.4992 -28.4992 -28.4235 -28.4235 -13.7315 -13.7315 -13.0225 -13.0225 -10.6297 -10.6297 -10.2600 -10.2600 -10.0133 -10.0133 -9.7577 -9.7577 -9.5566 -9.5566 -9.3567 -9.3567 -9.2143 -9.2143 -8.9838 -8.9838 -8.7839 -8.7839 -8.7342 -8.7342 1.2335 1.2335 1.3000 1.3000 1.9120 1.9120 2.6267 2.6267 2.8220 2.8220 3.1535 3.1535 4.0797 4.0797 4.2294 4.2294 6.7659 6.7659 7.1228 7.1228 7.1531 7.1531 7.8436 7.8436 7.9126 7.9126 8.1537 8.1537 8.1661 8.1661 8.9537 8.9537 9.1862 9.1862 9.2536 9.2536 14.9258 14.9258 15.3370 15.3370 16.6107 16.6107 17.2334 17.2334 17.5653 17.5654 17.5953 17.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3589 ( 3130 PWs) bands (ev): -28.4748 -28.4748 -28.4458 -28.4458 -13.5947 -13.5947 -13.3440 -13.3440 -10.4774 -10.4774 -10.2713 -10.2713 -9.7478 -9.7478 -9.6469 -9.6469 -9.5763 -9.5763 -9.2865 -9.2865 -9.1613 -9.1613 -9.1264 -9.1264 -8.9823 -8.9823 -8.8735 -8.8735 1.3865 1.3865 1.4627 1.4627 2.3717 2.3717 2.8809 2.8809 3.0899 3.0899 3.1182 3.1182 3.5787 3.5787 4.1267 4.1267 6.7691 6.7691 7.0410 7.0410 7.0853 7.0853 7.4600 7.4600 8.0745 8.0745 8.1278 8.1278 8.2403 8.2403 8.4389 8.4389 8.5607 8.5607 8.9769 8.9769 14.7816 14.7816 15.0180 15.0180 17.5462 17.5462 17.6705 17.6706 17.6842 17.6842 17.8313 17.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1970-0.0000 ( 3110 PWs) bands (ev): -28.4984 -28.4984 -28.4227 -28.4227 -13.7271 -13.7271 -12.9983 -12.9983 -10.5315 -10.5315 -10.4863 -10.4863 -9.7925 -9.7925 -9.7179 -9.7179 -9.6387 -9.6387 -9.4768 -9.4768 -9.3128 -9.3128 -9.0205 -9.0205 -8.7196 -8.7196 -8.6351 -8.6351 0.9792 0.9792 1.1409 1.1409 1.7268 1.7268 2.3666 2.3666 3.0767 3.0767 3.1420 3.1420 4.0457 4.0457 4.8044 4.8044 6.5561 6.5561 6.7743 6.7743 7.3424 7.3424 7.9379 7.9379 8.3031 8.3031 8.3372 8.3372 8.4263 8.4263 8.8844 8.8844 9.5752 9.5752 9.7091 9.7091 15.0960 15.0960 15.1074 15.1074 16.1527 16.1527 16.9461 16.9461 17.5024 17.5024 17.7356 17.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1970 0.1795 ( 3112 PWs) bands (ev): -28.4905 -28.4905 -28.4292 -28.4292 -13.6981 -13.6981 -13.1359 -13.1359 -10.5564 -10.5564 -10.1830 -10.1830 -9.9732 -9.9732 -9.6971 -9.6971 -9.5555 -9.5555 -9.4168 -9.4168 -9.2551 -9.2551 -9.0622 -9.0622 -8.7971 -8.7971 -8.7618 -8.7618 1.2176 1.2176 1.2506 1.2506 1.7833 1.7833 2.5391 2.5391 3.1122 3.1122 3.2262 3.2262 4.1062 4.1062 4.2605 4.2605 6.7871 6.7871 7.0940 7.0940 7.1629 7.1629 7.9430 7.9430 7.9713 7.9713 8.1697 8.1697 8.3215 8.3215 8.7040 8.7040 9.1686 9.1686 9.4939 9.4939 14.8972 14.8972 15.1094 15.1094 16.6905 16.6905 17.2779 17.2779 17.6461 17.6461 17.7919 17.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1970 0.3589 ( 3112 PWs) bands (ev): -28.4705 -28.4705 -28.4471 -28.4471 -13.5953 -13.5953 -13.3947 -13.3947 -10.4069 -10.4069 -10.2058 -10.2058 -9.7352 -9.7352 -9.6064 -9.6064 -9.5498 -9.5498 -9.3511 -9.3511 -9.2433 -9.2433 -9.1509 -9.1509 -9.0071 -9.0071 -8.8983 -8.8983 1.4422 1.4422 1.5196 1.5196 2.1434 2.1434 2.7193 2.7193 3.2487 3.2487 3.3757 3.3757 3.6803 3.6803 4.0248 4.0248 6.8022 6.8022 7.0564 7.0564 7.1535 7.1535 7.5912 7.5912 7.9036 7.9036 7.9560 7.9560 8.4116 8.4116 8.4906 8.4906 8.5577 8.5577 9.0517 9.0517 14.8350 14.8350 14.9972 14.9972 17.5047 17.5047 17.6597 17.6597 17.7495 17.7495 17.8456 17.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3939-0.0000 ( 3092 PWs) bands (ev): -28.4727 -28.4727 -28.4438 -28.4438 -13.5757 -13.5757 -13.3092 -13.3092 -10.2698 -10.2698 -10.2322 -10.2322 -9.9363 -9.9363 -9.8679 -9.8679 -9.5847 -9.5847 -9.4226 -9.4226 -9.3265 -9.3265 -9.1959 -9.1959 -8.7137 -8.7137 -8.6902 -8.6902 0.8304 0.8304 0.9723 0.9723 1.9098 1.9098 2.1115 2.1115 3.3771 3.3771 3.7205 3.7205 3.8364 3.8364 4.4744 4.4744 6.8994 6.8994 7.1628 7.1628 7.2195 7.2195 7.6724 7.6724 8.4453 8.4453 8.5847 8.5847 8.6140 8.6140 8.6612 8.6612 9.6472 9.6472 9.8263 9.8263 14.7422 14.7422 14.9024 14.9024 16.6148 16.6148 16.9929 16.9929 17.2216 17.2216 17.4799 17.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3939 0.1795 ( 3095 PWs) bands (ev): -28.4692 -28.4692 -28.4458 -28.4458 -13.5831 -13.5831 -13.3751 -13.3751 -10.3341 -10.3341 -10.0577 -10.0577 -9.9628 -9.9628 -9.7053 -9.7053 -9.5603 -9.5603 -9.3996 -9.3996 -9.3519 -9.3519 -9.2237 -9.2237 -8.8227 -8.8227 -8.7945 -8.7945 1.1138 1.1138 1.1979 1.1979 1.9287 1.9287 2.1749 2.1749 3.4320 3.4320 3.6236 3.6236 3.9483 3.9483 4.2535 4.2535 6.8634 6.8634 7.0233 7.0233 7.3744 7.3744 7.6590 7.6590 8.1772 8.1772 8.2641 8.2641 8.5643 8.5643 8.6430 8.6430 9.2783 9.2783 9.5226 9.5226 14.8903 14.8903 14.9756 14.9756 16.8192 16.8192 17.1193 17.1193 17.3132 17.3132 17.5044 17.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3939 0.3589 ( 3110 PWs) bands (ev): -28.4608 -28.4608 -28.4519 -28.4519 -13.5740 -13.5740 -13.4988 -13.4988 -10.2244 -10.2244 -10.1016 -10.1016 -9.7012 -9.7012 -9.5987 -9.5987 -9.5075 -9.5075 -9.4115 -9.4115 -9.3854 -9.3854 -9.2633 -9.2633 -9.0154 -9.0154 -8.9580 -8.9580 1.5565 1.5565 1.5974 1.5974 2.1110 2.1110 2.3627 2.3627 3.5252 3.5252 3.5818 3.5818 3.7995 3.7995 3.8395 3.8395 6.9008 6.9008 7.0211 7.0211 7.1978 7.1978 7.4115 7.4115 8.0045 8.0045 8.0220 8.0220 8.5046 8.5046 8.5728 8.5728 8.7126 8.7126 8.9747 8.9747 15.0758 15.0758 15.0833 15.0833 17.0064 17.0064 17.1804 17.1804 17.5274 17.5274 17.6705 17.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 3111 PWs) bands (ev): -28.5065 -28.5065 -28.4153 -28.4153 -13.7926 -13.7926 -12.8050 -12.8050 -10.5723 -10.5723 -10.5316 -10.5316 -9.8715 -9.8715 -9.7612 -9.7612 -9.6233 -9.6233 -9.4231 -9.4231 -9.3454 -9.3454 -8.9660 -8.9660 -8.9132 -8.9132 -8.5476 -8.5476 1.3028 1.3028 1.4286 1.4286 1.7016 1.7016 2.6757 2.6757 2.7500 2.7500 3.0542 3.0542 4.1633 4.1633 4.7530 4.7530 6.4453 6.4453 6.6812 6.6812 7.4290 7.4290 7.6564 7.6564 7.8375 7.8375 8.1864 8.1864 8.2570 8.2570 9.1643 9.1643 9.4480 9.4480 9.7379 9.7379 15.3782 15.3782 15.6451 15.6451 15.9094 15.9094 16.8376 16.8376 17.3634 17.3634 17.6150 17.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667-0.0000 0.1795 ( 3106 PWs) bands (ev): -28.4971 -28.4971 -28.4233 -28.4233 -13.7380 -13.7380 -12.9732 -12.9732 -10.6506 -10.6506 -10.2727 -10.2727 -10.0206 -10.0206 -9.7534 -9.7534 -9.5723 -9.5723 -9.3941 -9.3941 -9.2154 -9.2154 -9.0725 -9.0725 -8.8940 -8.8940 -8.5959 -8.5959 1.4646 1.4646 1.5137 1.5137 1.8604 1.8604 2.7298 2.7298 2.8822 2.8822 3.1271 3.1271 4.0655 4.0655 4.1751 4.1751 6.7693 6.7693 7.0759 7.0759 7.1917 7.1917 7.6383 7.6383 7.8477 7.8477 7.9266 7.9266 8.0029 8.0029 9.1338 9.1338 9.1932 9.1932 9.3635 9.3635 15.0966 15.0966 15.5183 15.5183 16.5224 16.5224 17.0304 17.0304 17.4542 17.4542 17.7002 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667-0.0000 0.3589 ( 3104 PWs) bands (ev): -28.4733 -28.4733 -28.4451 -28.4451 -13.5719 -13.5719 -13.2970 -13.2970 -10.5718 -10.5718 -10.3750 -10.3750 -9.8482 -9.8482 -9.6664 -9.6664 -9.6117 -9.6117 -9.4120 -9.4120 -9.1861 -9.1861 -8.9927 -8.9927 -8.8852 -8.8852 -8.7311 -8.7311 1.6536 1.6536 1.7032 1.7032 2.3320 2.3320 2.8492 2.8492 2.9949 2.9949 3.0944 3.0944 3.5701 3.5701 4.0530 4.0530 6.7222 6.7222 7.0320 7.0320 7.0537 7.0537 7.4435 7.4435 7.7596 7.7596 7.9169 7.9169 8.2622 8.2622 8.7077 8.7077 8.8125 8.8125 8.9688 8.9688 15.0174 15.0174 15.2517 15.2517 17.1987 17.1987 17.4106 17.4106 17.5192 17.5192 17.8707 17.8710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.1970-0.0000 ( 3111 PWs) bands (ev): -28.4964 -28.4964 -28.4226 -28.4226 -13.7326 -13.7326 -12.9518 -12.9518 -10.5479 -10.5479 -10.4374 -10.4374 -9.9860 -9.9860 -9.6829 -9.6829 -9.5848 -9.5848 -9.4298 -9.4298 -9.3014 -9.3014 -9.0176 -9.0176 -8.9085 -8.9085 -8.6085 -8.6085 1.0589 1.0589 1.3656 1.3656 1.9047 1.9047 2.4973 2.4973 3.1021 3.1021 3.1309 3.1309 4.0214 4.0214 4.8154 4.8154 6.6032 6.6032 6.6881 6.6881 7.3395 7.3395 7.6305 7.6305 7.9062 7.9062 8.3413 8.3413 8.3648 8.3648 8.9576 8.9576 9.6932 9.6932 9.7287 9.7287 15.1483 15.1483 15.2891 15.2891 16.0303 16.0303 17.0610 17.0610 17.5824 17.5824 17.6300 17.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.1970 0.1795 ( 3108 PWs) bands (ev): -28.4887 -28.4887 -28.4290 -28.4290 -13.6900 -13.6900 -13.0797 -13.0797 -10.6375 -10.6375 -10.2614 -10.2614 -10.0273 -10.0273 -9.6760 -9.6760 -9.5568 -9.5568 -9.3839 -9.3839 -9.2127 -9.2127 -9.1427 -9.1427 -8.8848 -8.8848 -8.6408 -8.6408 1.3059 1.3059 1.4897 1.4897 1.9572 1.9572 2.6221 2.6221 3.0917 3.0917 3.1917 3.1917 4.0462 4.0462 4.2684 4.2684 6.7038 6.7038 7.0537 7.0537 7.2106 7.2106 7.6626 7.6626 7.9049 7.9049 8.0579 8.0579 8.1257 8.1257 8.8360 8.8360 9.3272 9.3272 9.5100 9.5100 15.0542 15.0542 15.2935 15.2935 16.5055 16.5055 17.1699 17.1699 17.6229 17.6234 17.7073 17.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.1970 0.3589 ( 3106 PWs) bands (ev): -28.4692 -28.4692 -28.4463 -28.4463 -13.5583 -13.5583 -13.3369 -13.3369 -10.5746 -10.5746 -10.3844 -10.3844 -9.8755 -9.8755 -9.6440 -9.6440 -9.5496 -9.5496 -9.4317 -9.4317 -9.1846 -9.1846 -9.0019 -9.0019 -8.9001 -8.9001 -8.7557 -8.7557 1.6962 1.6962 1.7434 1.7434 2.1883 2.1883 2.7074 2.7074 3.1570 3.1570 3.3046 3.3046 3.6518 3.6518 3.9499 3.9499 6.7256 6.7256 6.9867 6.9867 7.1966 7.1966 7.5653 7.5653 7.7173 7.7173 7.7777 7.7777 8.3801 8.3801 8.6078 8.6078 8.7934 8.7934 9.0658 9.0658 15.0748 15.0748 15.2451 15.2451 17.2469 17.2470 17.3030 17.3030 17.5466 17.5467 17.6779 17.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.3939-0.0000 ( 3113 PWs) bands (ev): -28.4713 -28.4713 -28.4431 -28.4431 -13.5519 -13.5519 -13.2639 -13.2639 -10.4323 -10.4323 -10.2371 -10.2371 -10.1278 -10.1278 -9.8327 -9.8327 -9.5194 -9.5194 -9.3790 -9.3790 -9.2099 -9.2099 -9.1142 -9.1142 -8.8465 -8.8465 -8.7333 -8.7333 0.9425 0.9425 1.1304 1.1304 2.1410 2.1410 2.3031 2.3031 3.3555 3.3555 3.6918 3.6918 3.8163 3.8163 4.4819 4.4819 6.9098 6.9098 7.0266 7.0266 7.1573 7.1573 7.4000 7.4000 8.2209 8.2209 8.4572 8.4572 8.5475 8.5475 8.7514 8.7514 9.7241 9.7241 9.8631 9.8631 14.8980 14.8980 14.9840 14.9840 16.4263 16.4263 16.9807 16.9807 17.0997 17.0997 17.1942 17.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.3939 0.1795 ( 3110 PWs) bands (ev): -28.4679 -28.4679 -28.4451 -28.4451 -13.5456 -13.5456 -13.3177 -13.3177 -10.5298 -10.5298 -10.3462 -10.3462 -9.8991 -9.8991 -9.6912 -9.6912 -9.5628 -9.5628 -9.4369 -9.4369 -9.1905 -9.1905 -9.1638 -9.1638 -8.8364 -8.8364 -8.7404 -8.7404 1.2219 1.2219 1.3636 1.3636 2.1532 2.1532 2.3403 2.3403 3.3573 3.3573 3.5418 3.5418 3.9232 3.9232 4.2573 4.2573 6.7775 6.7775 7.0393 7.0393 7.2799 7.2799 7.4495 7.4495 8.1194 8.1194 8.2422 8.2422 8.3806 8.3806 8.6082 8.6082 9.3863 9.3863 9.5714 9.5714 15.0798 15.0798 15.0907 15.0907 16.6820 16.6820 16.9131 16.9132 17.2055 17.2055 17.3158 17.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.3939 0.3589 ( 3114 PWs) bands (ev): -28.4597 -28.4597 -28.4510 -28.4510 -13.5123 -13.5123 -13.4284 -13.4284 -10.5050 -10.5050 -10.3991 -10.3991 -9.9265 -9.9265 -9.8002 -9.8002 -9.4313 -9.4313 -9.3742 -9.3742 -9.1372 -9.1372 -9.0435 -9.0435 -8.8957 -8.8957 -8.8229 -8.8229 1.7770 1.7770 1.7898 1.7898 2.2189 2.2189 2.4226 2.4226 3.4068 3.4068 3.4448 3.4448 3.7642 3.7642 3.7982 3.7982 6.8504 6.8504 7.0669 7.0669 7.1518 7.1518 7.3638 7.3638 7.8699 7.8699 7.8863 7.8863 8.4973 8.4973 8.5351 8.5351 8.8292 8.8292 9.0049 9.0049 15.2667 15.2667 15.2979 15.2979 16.9397 16.9397 17.0936 17.0936 17.2487 17.2487 17.5464 17.5464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3100 PWs) bands (ev): -28.5019 -28.5019 -28.4156 -28.4156 -13.8314 -13.8314 -12.7191 -12.7191 -10.5336 -10.5336 -10.2898 -10.2898 -9.9453 -9.9453 -9.8217 -9.8217 -9.6383 -9.6383 -9.4499 -9.4499 -9.4091 -9.4091 -9.1615 -9.1615 -9.0397 -9.0397 -8.5859 -8.5859 1.5927 1.5927 1.7132 1.7132 1.9573 1.9573 2.9572 2.9572 3.0432 3.0432 3.1112 3.1112 4.1276 4.1276 4.7009 4.7009 6.5931 6.5931 6.6832 6.6832 6.7085 6.7085 7.0112 7.0112 7.4218 7.4218 8.2555 8.2555 8.2637 8.2637 8.9349 8.9349 9.7645 9.7645 10.0648 10.0648 15.6013 15.6013 15.8544 15.8544 16.0994 16.0994 16.6679 16.6679 17.1511 17.1511 17.4153 17.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000 0.1795 ( 3103 PWs) bands (ev): -28.4930 -28.4930 -28.4232 -28.4232 -13.7517 -13.7517 -12.8651 -12.8651 -10.6768 -10.6768 -10.3590 -10.3590 -10.0066 -10.0066 -9.7493 -9.7493 -9.6249 -9.6249 -9.4559 -9.4559 -9.2736 -9.2736 -9.1503 -9.1503 -8.9287 -8.9287 -8.5241 -8.5241 1.7595 1.7595 1.8766 1.8766 2.0779 2.0779 2.8859 2.8859 3.0412 3.0412 3.1935 3.1935 4.0359 4.0359 4.0674 4.0674 6.7705 6.7705 6.7792 6.7792 6.8308 6.8308 7.2923 7.2923 7.4620 7.4620 7.9083 7.9083 7.9257 7.9257 9.0762 9.0762 9.4831 9.4831 9.7501 9.7501 15.5004 15.5004 15.9948 15.9948 16.3236 16.3236 16.7244 16.7244 17.2501 17.2501 17.5843 17.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000 0.3589 ( 3109 PWs) bands (ev): -28.4705 -28.4705 -28.4438 -28.4438 -13.5253 -13.5253 -13.1948 -13.1948 -10.7103 -10.7103 -10.5819 -10.5819 -10.0333 -10.0333 -9.8110 -9.8110 -9.6440 -9.6440 -9.5421 -9.5421 -9.0508 -9.0508 -8.9320 -8.9320 -8.6959 -8.6959 -8.5446 -8.5446 2.1551 2.1551 2.2537 2.2537 2.2651 2.2651 2.7939 2.7939 2.9135 2.9135 3.0469 3.0469 3.5626 3.5626 3.9065 3.9065 6.6967 6.6967 6.9779 6.9779 7.0174 7.0174 7.1873 7.1873 7.3551 7.3551 7.4109 7.4109 8.3066 8.3066 8.9504 8.9504 9.1201 9.1201 9.2533 9.2533 15.6008 15.6008 15.8461 15.8461 16.9879 16.9879 17.0615 17.0615 17.4180 17.4181 17.7187 17.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.1970-0.0000 ( 3112 PWs) bands (ev): -28.4923 -28.4923 -28.4225 -28.4225 -13.7442 -13.7442 -12.8500 -12.8500 -10.6350 -10.6350 -10.3012 -10.3012 -10.1684 -10.1684 -9.6783 -9.6783 -9.5170 -9.5170 -9.3948 -9.3948 -9.2595 -9.2595 -9.1702 -9.1702 -9.0466 -9.0466 -8.6868 -8.6868 1.2522 1.2522 1.8127 1.8127 2.2881 2.2881 2.8453 2.8453 3.1120 3.1120 3.2012 3.2012 3.9761 3.9761 4.8201 4.8201 6.4429 6.4429 6.7098 6.7098 6.8810 6.8810 7.1304 7.1304 7.2992 7.2992 8.2551 8.2551 8.3784 8.3784 9.0211 9.0211 9.8813 9.8813 10.0189 10.0189 15.3232 15.3232 15.6498 15.6498 15.7929 15.7929 17.0248 17.0248 17.1525 17.1525 17.3849 17.3849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.1970 0.1795 ( 3105 PWs) bands (ev): -28.4850 -28.4850 -28.4285 -28.4285 -13.6743 -13.6743 -12.9541 -12.9541 -10.7671 -10.7671 -10.5041 -10.5041 -10.0281 -10.0281 -9.6950 -9.6950 -9.5807 -9.5807 -9.3611 -9.3611 -9.2214 -9.2214 -9.0924 -9.0924 -8.9308 -8.9308 -8.5850 -8.5850 1.4818 1.4818 1.9801 1.9801 2.3685 2.3685 2.8103 2.8103 3.1201 3.1201 3.1369 3.1369 3.9351 3.9351 4.2791 4.2791 6.4872 6.4872 6.8337 6.8337 7.0666 7.0666 7.2849 7.2849 7.3621 7.3621 7.9904 7.9904 8.0802 8.0802 8.9941 8.9941 9.6210 9.6210 9.7165 9.7165 15.3922 15.3922 15.6985 15.6985 16.1777 16.1777 16.8996 16.8996 17.3213 17.3213 17.4415 17.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.1970 0.3589 ( 3097 PWs) bands (ev): -28.4665 -28.4665 -28.4449 -28.4449 -13.4797 -13.4797 -13.2074 -13.2074 -10.8176 -10.8176 -10.7037 -10.7037 -10.0975 -10.0975 -9.8992 -9.8992 -9.5146 -9.5146 -9.4203 -9.4203 -8.9955 -8.9955 -8.8868 -8.8868 -8.7056 -8.7056 -8.5694 -8.5694 2.0382 2.0382 2.2705 2.2705 2.4995 2.4995 2.6438 2.6438 2.9913 2.9913 3.1902 3.1902 3.6228 3.6228 3.8139 3.8139 6.6795 6.6795 6.8581 6.8581 7.1667 7.1667 7.2340 7.2340 7.2938 7.2938 7.5137 7.5137 8.3048 8.3048 8.8027 8.8027 9.1864 9.1864 9.2569 9.2569 15.6286 15.6286 15.8214 15.8214 16.7944 16.7944 17.0647 17.0647 17.3644 17.3644 17.4490 17.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3939-0.0000 ( 3117 PWs) bands (ev): -28.4686 -28.4686 -28.4419 -28.4419 -13.5018 -13.5018 -13.1642 -13.1642 -10.6984 -10.6984 -10.5748 -10.5748 -9.9477 -9.9477 -9.7142 -9.7142 -9.4961 -9.4961 -9.3974 -9.3974 -9.1344 -9.1344 -9.0006 -9.0006 -8.9710 -8.9710 -8.8929 -8.8929 1.2167 1.2167 1.4672 1.4672 2.6835 2.6835 2.7780 2.7780 3.3187 3.3187 3.6407 3.6407 3.7090 3.7090 4.4432 4.4432 6.6270 6.6270 6.7931 6.7931 6.9284 6.9284 7.1143 7.1143 7.5567 7.5567 8.0312 8.0312 8.7063 8.7063 8.9870 8.9870 9.9753 9.9753 10.0106 10.0106 15.0175 15.0175 15.2006 15.2006 16.0445 16.0445 16.7563 16.7563 16.9450 16.9451 17.2451 17.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3939 0.1795 ( 3116 PWs) bands (ev): -28.4653 -28.4653 -28.4437 -28.4437 -13.4647 -13.4647 -13.1886 -13.1886 -10.8263 -10.8263 -10.7194 -10.7194 -9.9466 -9.9466 -9.7775 -9.7775 -9.5284 -9.5284 -9.4119 -9.4119 -9.0354 -9.0354 -8.9918 -8.9918 -8.8386 -8.8386 -8.7093 -8.7093 1.4727 1.4727 1.7041 1.7041 2.6956 2.6956 2.7619 2.7619 3.2218 3.2218 3.3506 3.3506 3.8443 3.8443 4.2374 4.2374 6.5367 6.5367 6.8726 6.8726 7.0364 7.0364 7.2156 7.2156 7.5582 7.5582 7.9317 7.9317 8.4377 8.4377 8.7676 8.7676 9.6734 9.6734 9.7344 9.7344 15.2837 15.2837 15.4111 15.4111 16.2675 16.2675 16.6788 16.6788 17.0027 17.0027 17.3263 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3939 0.3589 ( 3104 PWs) bands (ev): -28.4575 -28.4575 -28.4493 -28.4493 -13.3722 -13.3722 -13.2653 -13.2653 -10.9084 -10.9084 -10.8540 -10.8540 -10.1864 -10.1864 -10.0981 -10.0981 -9.3547 -9.3547 -9.3080 -9.3080 -8.8680 -8.8680 -8.8106 -8.8106 -8.6944 -8.6944 -8.6257 -8.6257 2.0729 2.0729 2.2232 2.2232 2.5634 2.5634 2.6212 2.6212 3.1759 3.1759 3.2440 3.2440 3.6931 3.6931 3.7293 3.7293 6.7218 6.7218 6.9039 6.9039 7.1226 7.1226 7.2866 7.2866 7.4986 7.4986 7.6010 7.6010 8.2641 8.2641 8.4768 8.4768 9.1997 9.1997 9.2459 9.2459 15.6826 15.6826 15.7655 15.7655 16.7341 16.7341 16.7978 16.7978 16.9894 16.9894 17.2998 17.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3118 PWs) bands (ev): -28.4995 -28.4995 -28.4158 -28.4158 -13.8507 -13.8507 -12.6727 -12.6727 -10.5151 -10.5151 -10.0478 -10.0478 -9.9743 -9.9743 -9.9443 -9.9443 -9.6722 -9.6722 -9.5450 -9.5450 -9.4206 -9.4206 -9.2009 -9.2009 -9.0830 -9.0830 -8.6343 -8.6343 1.5398 1.5398 1.9376 1.9376 2.2581 2.2581 3.0394 3.0394 3.2073 3.2073 3.3019 3.3019 4.1106 4.1106 4.6746 4.6746 6.1347 6.1347 6.5170 6.5170 6.6781 6.6781 6.7260 6.7260 7.4082 7.4082 8.2414 8.2414 8.2952 8.2952 8.8096 8.8096 9.9556 9.9556 10.2533 10.2533 15.7417 15.7417 15.8298 15.8298 16.5021 16.5021 16.5144 16.5144 16.8760 16.8760 17.3235 17.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0000 0.1795 ( 3096 PWs) bands (ev): -28.4909 -28.4909 -28.4232 -28.4232 -13.7591 -13.7591 -12.8053 -12.8053 -10.6824 -10.6824 -10.4341 -10.4341 -9.9769 -9.9769 -9.7521 -9.7521 -9.6609 -9.6609 -9.4696 -9.4696 -9.2976 -9.2976 -9.2312 -9.2312 -8.8769 -8.8769 -8.5248 -8.5248 1.7104 1.7104 2.0726 2.0726 2.4335 2.4335 2.8652 2.8652 3.1481 3.1481 3.3948 3.3948 4.0174 4.0174 4.0236 4.0236 6.2698 6.2698 6.5114 6.5114 6.7870 6.7870 7.3389 7.3389 7.3574 7.3574 7.9046 7.9046 7.9080 7.9080 9.0183 9.0183 9.6676 9.6676 9.9513 9.9513 15.8406 15.8406 16.0536 16.0536 16.4687 16.4687 16.7473 16.7473 16.8620 16.8620 17.3384 17.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0000 0.3589 ( 3110 PWs) bands (ev): -28.4690 -28.4690 -28.4432 -28.4432 -13.5015 -13.5015 -13.1386 -13.1386 -10.7588 -10.7588 -10.6891 -10.6891 -10.1064 -10.1064 -9.9404 -9.9404 -9.6418 -9.6418 -9.5528 -9.5528 -8.9734 -8.9734 -8.9429 -8.9429 -8.6018 -8.6018 -8.4736 -8.4736 2.2153 2.2153 2.3121 2.3121 2.5181 2.5181 2.8472 2.8472 3.0231 3.0231 3.0336 3.0336 3.5872 3.5872 3.8320 3.8320 6.6167 6.6167 6.6309 6.6309 7.0119 7.0119 7.0864 7.0864 7.1683 7.1683 7.3945 7.3945 8.3296 8.3296 8.9409 8.9409 9.2889 9.2889 9.4392 9.4392 16.0877 16.0877 16.3294 16.3294 16.7061 16.7061 17.1715 17.1715 17.2273 17.2273 17.3246 17.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1970 0.0000 ( 3108 PWs) bands (ev): -28.4902 -28.4902 -28.4225 -28.4225 -13.7503 -13.7503 -12.7935 -12.7935 -10.6713 -10.6713 -10.4211 -10.4211 -9.8615 -9.8615 -9.8508 -9.8508 -9.5113 -9.5113 -9.4706 -9.4706 -9.2632 -9.2632 -9.1168 -9.1168 -9.1077 -9.1077 -8.7639 -8.7639 1.3466 1.3466 2.0454 2.0454 2.4868 2.4868 3.1049 3.1049 3.1935 3.1935 3.2272 3.2272 3.9550 3.9550 4.7949 4.7949 6.1649 6.1649 6.4571 6.4571 6.7731 6.7731 6.8365 6.8365 7.2604 7.2604 8.2035 8.2035 8.3827 8.3827 9.0078 9.0078 10.0268 10.0268 10.2165 10.2165 15.4270 15.4270 15.6720 15.6720 15.8865 15.8865 16.8733 16.8733 16.9227 16.9227 16.9670 16.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1970 0.1795 ( 3116 PWs) bands (ev): -28.4831 -28.4831 -28.4283 -28.4283 -13.6668 -13.6668 -12.8826 -12.8826 -10.8194 -10.8194 -10.6420 -10.6420 -10.0069 -10.0069 -9.7230 -9.7230 -9.5990 -9.5990 -9.3772 -9.3772 -9.2122 -9.2122 -9.0878 -9.0878 -8.8743 -8.8743 -8.6028 -8.6028 1.5608 1.5608 2.2534 2.2534 2.5569 2.5569 2.8818 2.8818 3.1393 3.1393 3.2721 3.2721 3.8879 3.8879 4.2798 4.2798 6.2298 6.2298 6.5147 6.5147 6.8792 6.8792 7.1731 7.1731 7.3370 7.3370 7.9316 7.9316 8.0980 8.0980 9.0177 9.0177 9.7499 9.7499 9.9182 9.9182 15.6376 15.6376 15.7804 15.7804 16.1524 16.1524 16.8691 16.8691 17.0279 17.0279 17.0414 17.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1970 0.3589 ( 3098 PWs) bands (ev): -28.4652 -28.4652 -28.4442 -28.4442 -13.4376 -13.4376 -13.1335 -13.1335 -10.9167 -10.9167 -10.8595 -10.8595 -10.1811 -10.1811 -10.0278 -10.0278 -9.4978 -9.4978 -9.4102 -9.4102 -8.9137 -8.9137 -8.8592 -8.8592 -8.6046 -8.6046 -8.5033 -8.5033 2.0942 2.0942 2.5421 2.5421 2.6905 2.6905 2.6960 2.6960 2.9839 2.9839 3.1405 3.1405 3.6567 3.6567 3.7473 3.7473 6.5695 6.5695 6.6918 6.6918 6.9513 6.9513 7.0023 7.0023 7.3176 7.3176 7.4643 7.4643 8.2992 8.2992 8.8275 8.8275 9.3347 9.3347 9.4210 9.4210 16.0556 16.0556 16.1688 16.1688 16.5491 16.5491 17.0832 17.0832 17.2171 17.2171 17.3179 17.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3939 0.0000 ( 3110 PWs) bands (ev): -28.4671 -28.4671 -28.4412 -28.4412 -13.4755 -13.4755 -13.1086 -13.1086 -10.8110 -10.8110 -10.7307 -10.7307 -9.7475 -9.7475 -9.6880 -9.6880 -9.4585 -9.4585 -9.4285 -9.4285 -9.2788 -9.2788 -9.0785 -9.0785 -8.9140 -8.9140 -8.8960 -8.8960 1.3773 1.3773 1.6510 1.6510 3.0890 3.0890 3.1304 3.1304 3.3031 3.3031 3.5205 3.5205 3.6181 3.6181 4.3482 4.3482 6.4019 6.4019 6.4479 6.4479 6.9391 6.9391 7.0798 7.0798 7.2470 7.2470 7.8223 7.8223 8.7623 8.7623 9.0732 9.0732 10.1331 10.1331 10.1578 10.1578 15.0340 15.0340 15.2662 15.2662 15.8403 15.8403 16.5382 16.5382 17.0508 17.0508 17.1843 17.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3939 0.1795 ( 3126 PWs) bands (ev): -28.4640 -28.4640 -28.4430 -28.4430 -13.4209 -13.4209 -13.1144 -13.1144 -10.9543 -10.9543 -10.8891 -10.8891 -9.9789 -9.9789 -9.8387 -9.8387 -9.4960 -9.4960 -9.3913 -9.3913 -9.0056 -9.0056 -8.8883 -8.8883 -8.8070 -8.8070 -8.7433 -8.7433 1.6187 1.6187 1.8887 1.8887 2.9860 2.9860 3.0822 3.0822 3.2080 3.2080 3.2488 3.2488 3.7465 3.7465 4.1825 4.1825 6.3532 6.3532 6.5699 6.5699 7.0036 7.0036 7.2025 7.2025 7.2592 7.2592 7.7304 7.7304 8.4904 8.4904 8.8448 8.8448 9.8454 9.8454 9.8635 9.8635 15.3785 15.3785 15.5209 15.5209 16.0454 16.0454 16.5444 16.5444 17.0465 17.0466 17.2938 17.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.3939 0.3589 ( 3106 PWs) bands (ev): -28.4564 -28.4564 -28.4484 -28.4484 -13.2908 -13.2908 -13.1675 -13.1675 -11.0915 -11.0915 -11.0650 -11.0650 -10.2820 -10.2820 -10.2142 -10.2142 -9.3352 -9.3352 -9.2942 -9.2942 -8.7656 -8.7656 -8.7178 -8.7178 -8.5986 -8.5986 -8.5570 -8.5570 2.1723 2.1723 2.3791 2.3791 2.7023 2.7023 2.8438 2.8438 3.1495 3.1495 3.2361 3.2361 3.6308 3.6308 3.6997 3.6997 6.5436 6.5436 6.6982 6.6982 7.0709 7.0709 7.2688 7.2688 7.3904 7.3904 7.4580 7.4580 8.1767 8.1767 8.4524 8.4524 9.3686 9.3686 9.3832 9.3832 16.0256 16.0256 16.0285 16.0285 16.4621 16.4621 16.6373 16.6373 16.9647 16.9647 17.1539 17.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 12.0939 ev ! total energy = -369.94600043 Ry Harris-Foulkes estimate = -369.94600043 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.60264763 Ry hartree contribution = 70.79477808 Ry xc contribution = -79.80200677 Ry ewald contribution = -302.33612411 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CaCO3.save init_run : 1.92s CPU 2.24s WALL ( 1 calls) electrons : 100.40s CPU 103.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.72s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 88.64s CPU 91.47s WALL ( 17 calls) sum_band : 10.85s CPU 11.01s WALL ( 17 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 18 calls) v_h : 0.01s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.05s WALL ( 18 calls) newd : 0.81s CPU 0.81s WALL ( 18 calls) mix_rho : 0.04s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 1260 calls) cegterg : 86.54s CPU 87.83s WALL ( 612 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.87s WALL ( 612 calls) addusdens : 0.49s CPU 0.49s WALL ( 17 calls) Called by *egterg: h_psi : 44.05s CPU 44.92s WALL ( 3042 calls) s_psi : 3.07s CPU 3.11s WALL ( 3042 calls) g_psi : 0.07s CPU 0.09s WALL ( 2394 calls) cdiaghg : 32.93s CPU 33.20s WALL ( 3006 calls) cegterg:over : 2.86s CPU 2.88s WALL ( 2394 calls) cegterg:upda : 2.20s CPU 2.23s WALL ( 2394 calls) cegterg:last : 0.80s CPU 0.82s WALL ( 643 calls) cdiaghg:chol : 1.86s CPU 1.92s WALL ( 3006 calls) cdiaghg:inve : 1.36s CPU 1.33s WALL ( 3006 calls) cdiaghg:para : 2.34s CPU 2.39s WALL ( 6012 calls) Called by h_psi: h_psi:vloc : 35.96s CPU 36.86s WALL ( 3042 calls) h_psi:vnl : 7.96s CPU 7.93s WALL ( 3042 calls) add_vuspsi : 3.95s CPU 3.99s WALL ( 3042 calls) General routines calbec : 5.22s CPU 5.20s WALL ( 3654 calls) fft : 0.15s CPU 0.13s WALL ( 542 calls) ffts : 0.01s CPU 0.02s WALL ( 140 calls) fftw : 39.91s CPU 40.93s WALL ( 607424 calls) interpolate : 0.05s CPU 0.06s WALL ( 140 calls) Parallel routines fft_scatter : 15.74s CPU 16.67s WALL ( 608106 calls) PWSCF : 1m45.72s CPU 1m51.92s WALL This run was terminated on: 16:53: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=