Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:16: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 36 10 2675 2010 290 Max 44 37 11 2686 2032 298 Sum 3149 2609 725 193071 145235 21183 bravais-lattice index = 14 lattice parameter (alat) = 11.0738 a.u. unit-cell volume = 1960.3859 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.073794 celldm(2)= 1.000000 celldm(3)= 1.443618 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.443618 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.692704 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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: /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. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 4 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 5 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) ( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2309014), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2309014), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2309014), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2309014), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2309014), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2309014), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 193071 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 145235 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 518, 172) NL pseudopotentials 1.31 Mb ( 259, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2682) G-vector shells 0.01 Mb ( 1363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.44 Mb ( 518, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.74 Mb ( 332, 2, 172) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.94795, renormalised to 144.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 84.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 20.3 secs total energy = -1108.19651289 Ry Harris-Foulkes estimate = -1113.20825603 Ry estimated scf accuracy < 6.22429093 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 3.6 total cpu time spent up to now is 38.3 secs total energy = -1104.42453001 Ry Harris-Foulkes estimate = -1122.84620791 Ry estimated scf accuracy < 68.95739127 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 4.2 total cpu time spent up to now is 54.4 secs total energy = -1111.52632798 Ry Harris-Foulkes estimate = -1112.72679137 Ry estimated scf accuracy < 3.80701049 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 2.1 total cpu time spent up to now is 64.7 secs total energy = -1111.80461530 Ry Harris-Foulkes estimate = -1112.00071586 Ry estimated scf accuracy < 1.06066161 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 3.3 total cpu time spent up to now is 76.0 secs total energy = -1111.84756405 Ry Harris-Foulkes estimate = -1111.91099977 Ry estimated scf accuracy < 0.42381359 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.5 total cpu time spent up to now is 88.3 secs total energy = -1111.83460560 Ry Harris-Foulkes estimate = -1111.86891020 Ry estimated scf accuracy < 0.16733237 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.2 total cpu time spent up to now is 99.6 secs total energy = -1111.83288822 Ry Harris-Foulkes estimate = -1111.84439078 Ry estimated scf accuracy < 0.03864555 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 5.5 total cpu time spent up to now is 112.9 secs total energy = -1111.83786182 Ry Harris-Foulkes estimate = -1111.83906028 Ry estimated scf accuracy < 0.00403146 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 3.4 total cpu time spent up to now is 125.7 secs total energy = -1111.83816411 Ry Harris-Foulkes estimate = -1111.83912774 Ry estimated scf accuracy < 0.00328861 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 136.8 secs total energy = -1111.83837401 Ry Harris-Foulkes estimate = -1111.83888871 Ry estimated scf accuracy < 0.00227352 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.0 total cpu time spent up to now is 148.1 secs total energy = -1111.83868708 Ry Harris-Foulkes estimate = -1111.83877038 Ry estimated scf accuracy < 0.00020250 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 161.8 secs total energy = -1111.83871633 Ry Harris-Foulkes estimate = -1111.83871945 Ry estimated scf accuracy < 0.00001156 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-09, avg # of iterations = 3.9 total cpu time spent up to now is 175.9 secs total energy = -1111.83872154 Ry Harris-Foulkes estimate = -1111.83872268 Ry estimated scf accuracy < 0.00000263 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 188.8 secs total energy = -1111.83872202 Ry Harris-Foulkes estimate = -1111.83872204 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.4 total cpu time spent up to now is 203.7 secs total energy = -1111.83872203 Ry Harris-Foulkes estimate = -1111.83872204 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 214.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18217 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2335 -33.2335 -33.1036 -33.1036 -33.1035 -33.1035 -24.2415 -24.2415 -24.2152 -24.2152 -20.2927 -20.2927 -20.2758 -20.2758 -20.1527 -20.1527 -20.1485 -20.1485 -19.7711 -19.7711 -19.7633 -19.7633 -19.7031 -19.7031 -19.6953 -19.6953 -17.9760 -17.9760 -17.9747 -17.9747 -17.8026 -17.8026 -17.8017 -17.8017 -17.7976 -17.7976 -17.7975 -17.7975 -14.3476 -14.3476 -14.3310 -14.3310 -10.9484 -10.9484 -10.9305 -10.9305 -8.0191 -8.0191 -7.9425 -7.9425 -7.7717 -7.7717 -7.6961 -7.6961 -7.6804 -7.6804 -7.5919 -7.5919 -3.5888 -3.5888 -3.5822 -3.5822 -3.3934 -3.3934 -3.2744 -3.2744 -3.0764 -3.0764 -2.8813 -2.8813 -2.5774 -2.5774 -2.5592 -2.5592 -2.4499 -2.4499 -2.4276 -2.4276 -1.7256 -1.7256 -1.6490 -1.6490 -1.6108 -1.6108 -1.6054 -1.6054 -1.5591 -1.5591 -1.3818 -1.3818 -0.9486 -0.9486 -0.9188 -0.9188 -0.9069 -0.9069 -0.8803 -0.8803 -0.8568 -0.8568 -0.8339 -0.8339 -0.7876 -0.7876 -0.7491 -0.7491 -0.3503 -0.3503 -0.3399 -0.3399 0.0850 0.0850 0.1148 0.1148 0.1975 0.1975 0.2260 0.2260 3.1493 3.1493 3.3068 3.3068 3.7106 3.7106 3.7309 3.7309 3.8097 3.8097 3.8339 3.8339 4.0288 4.0288 4.0598 4.0598 5.7358 5.7358 5.8245 5.8245 5.9737 5.9737 6.0652 6.0652 7.9097 7.9097 7.9988 7.9988 8.0418 8.0418 8.7154 8.7154 10.2765 10.2765 11.0533 11.0533 11.3532 11.3532 12.0407 12.2360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9990 0.9990 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 ( 18186 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2335 -33.2335 -33.1036 -33.1036 -33.1035 -33.1035 -24.2415 -24.2415 -24.2152 -24.2152 -20.2937 -20.2937 -20.2749 -20.2749 -20.1523 -20.1523 -20.1488 -20.1488 -19.7708 -19.7708 -19.7635 -19.7635 -19.7029 -19.7029 -19.6955 -19.6955 -17.9763 -17.9763 -17.9749 -17.9749 -17.8029 -17.8029 -17.8024 -17.8024 -17.7976 -17.7976 -17.7974 -17.7974 -14.3428 -14.3428 -14.3261 -14.3261 -10.9546 -10.9546 -10.9403 -10.9403 -8.0191 -8.0191 -7.9425 -7.9425 -7.7716 -7.7716 -7.6960 -7.6960 -7.6804 -7.6804 -7.5920 -7.5920 -3.5894 -3.5894 -3.5817 -3.5817 -3.3624 -3.3624 -3.2963 -3.2963 -3.0699 -3.0699 -2.8877 -2.8877 -2.5800 -2.5800 -2.5591 -2.5591 -2.4480 -2.4480 -2.4287 -2.4287 -1.6824 -1.6824 -1.6403 -1.6403 -1.6204 -1.6204 -1.5955 -1.5955 -1.5697 -1.5697 -1.3934 -1.3934 -0.9582 -0.9582 -0.9461 -0.9461 -0.9166 -0.9166 -0.9084 -0.9084 -0.8781 -0.8781 -0.8429 -0.8429 -0.7637 -0.7637 -0.6485 -0.6485 -0.3499 -0.3499 -0.3404 -0.3404 0.0787 0.0787 0.1081 0.1081 0.2061 0.2061 0.2350 0.2350 3.1147 3.1147 3.2063 3.2063 3.7321 3.7321 3.7540 3.7540 3.7829 3.7829 3.8057 3.8057 4.0261 4.0261 4.0625 4.0625 5.7828 5.7828 5.8720 5.8720 5.9270 5.9270 6.0177 6.0177 8.0082 8.0082 8.0335 8.0335 8.1040 8.1040 8.7599 8.7599 10.0805 10.0805 10.9921 10.9921 11.1061 11.1061 12.0670 12.0671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 18175 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2335 -33.2335 -33.1036 -33.1036 -33.1035 -33.1035 -24.2373 -24.2373 -24.2187 -24.2187 -20.2968 -20.2968 -20.2850 -20.2850 -20.1866 -20.1866 -20.1843 -20.1843 -19.7439 -19.7439 -19.7385 -19.7385 -19.6698 -19.6698 -19.6646 -19.6646 -17.9829 -17.9829 -17.9806 -17.9806 -17.8084 -17.8084 -17.8078 -17.8078 -17.8051 -17.8051 -17.8033 -17.8033 -14.3453 -14.3453 -14.3335 -14.3335 -10.9635 -10.9635 -10.9513 -10.9513 -7.9991 -7.9991 -7.9456 -7.9456 -7.7475 -7.7475 -7.6828 -7.6828 -7.6555 -7.6555 -7.5827 -7.5827 -3.6265 -3.6265 -3.6231 -3.6231 -3.3124 -3.3124 -3.2084 -3.2084 -2.9872 -2.9872 -2.8449 -2.8449 -2.5855 -2.5855 -2.5301 -2.5301 -2.5199 -2.5199 -2.4242 -2.4242 -1.6940 -1.6940 -1.6756 -1.6756 -1.5843 -1.5843 -1.5363 -1.5363 -1.5137 -1.5137 -1.3869 -1.3869 -1.0982 -1.0982 -1.0718 -1.0718 -0.9145 -0.9145 -0.9058 -0.9058 -0.8404 -0.8404 -0.8107 -0.8107 -0.7813 -0.7813 -0.7710 -0.7710 -0.4161 -0.4161 -0.4123 -0.4123 0.0919 0.0919 0.1299 0.1299 0.1727 0.1727 0.2078 0.2078 3.1802 3.1802 3.2929 3.2929 3.6308 3.6308 3.6942 3.6942 3.7330 3.7330 3.8052 3.8052 4.0810 4.0810 4.1012 4.1012 5.7511 5.7511 5.8488 5.8488 5.9188 5.9188 6.0172 6.0172 7.9482 7.9482 7.9801 7.9801 8.2994 8.2994 8.9494 8.9494 10.1068 10.1068 10.5214 10.5214 11.6840 11.6840 12.1026 12.1026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2309 ( 18177 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2335 -33.2335 -33.1036 -33.1036 -33.1035 -33.1035 -24.2373 -24.2373 -24.2187 -24.2187 -20.2975 -20.2975 -20.2843 -20.2843 -20.1864 -20.1864 -20.1845 -20.1845 -19.7437 -19.7437 -19.7387 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8.4408 9.0400 9.0400 10.0826 10.0826 10.5611 10.5611 11.0762 11.0762 12.1315 12.1315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 18132 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1035 -33.1035 -33.1035 -33.1035 -24.2277 -24.2277 -24.2277 -24.2277 -20.2973 -20.2973 -20.2973 -20.2973 -20.2151 -20.2151 -20.2151 -20.2151 -19.7218 -19.7218 -19.7218 -19.7218 -19.6338 -19.6338 -19.6338 -19.6338 -17.9884 -17.9884 -17.9884 -17.9884 -17.8177 -17.8177 -17.8177 -17.8177 -17.8072 -17.8072 -17.8072 -17.8072 -14.3394 -14.3394 -14.3394 -14.3394 -10.9750 -10.9750 -10.9750 -10.9750 -7.9650 -7.9650 -7.9650 -7.9650 -7.7086 -7.7086 -7.7086 -7.7086 -7.5887 -7.5887 -7.5887 -7.5887 -3.6610 -3.6610 -3.6610 -3.6610 -3.1862 -3.1862 -3.1862 -3.1862 -2.8299 -2.8299 -2.8299 -2.8299 -2.6132 -2.6132 -2.6132 -2.6132 -2.4473 -2.4473 -2.4473 -2.4473 -1.7220 -1.7220 -1.7220 -1.7220 -1.4463 -1.4463 -1.4463 -1.4463 -1.4375 -1.4375 -1.4375 -1.4375 -1.2750 -1.2750 -1.2750 -1.2750 -0.8904 -0.8904 -0.8904 -0.8904 -0.8349 -0.8349 -0.8349 -0.8349 -0.7783 -0.7783 -0.7783 -0.7783 -0.4942 -0.4942 -0.4942 -0.4942 0.1195 0.1195 0.1195 0.1195 0.1717 0.1717 0.1717 0.1717 3.2456 3.2456 3.2456 3.2456 3.5607 3.5607 3.5607 3.5607 3.7647 3.7647 3.7647 3.7647 4.1340 4.1340 4.1340 4.1340 5.8109 5.8109 5.8109 5.8109 5.9283 5.9283 5.9283 5.9283 7.9098 7.9098 7.9098 7.9098 9.1636 9.1636 9.1636 9.1636 9.7176 9.7176 9.7176 9.7176 12.1966 12.1966 12.1966 12.1966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2309 ( 18130 PWs) bands (ev): -59.7097 -59.7097 -59.7097 -59.7097 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1035 -33.1035 -33.1035 -33.1035 -24.2277 -24.2277 -24.2277 -24.2277 -20.2973 -20.2973 -20.2973 -20.2973 -20.2151 -20.2151 -20.2151 -20.2151 -19.7218 -19.7218 -19.7218 -19.7218 -19.6338 -19.6338 -19.6338 -19.6338 -17.9887 -17.9887 -17.9887 -17.9887 -17.8177 -17.8177 -17.8177 -17.8177 -17.8078 -17.8078 -17.8078 -17.8078 -14.3346 -14.3346 -14.3346 -14.3346 -10.9829 -10.9829 -10.9829 -10.9829 -7.9651 -7.9651 -7.9651 -7.9651 -7.7086 -7.7086 -7.7086 -7.7086 -7.5887 -7.5887 -7.5887 -7.5887 -3.6610 -3.6610 -3.6610 -3.6610 -3.1778 -3.1778 -3.1778 -3.1778 -2.8339 -2.8339 -2.8339 -2.8339 -2.6089 -2.6089 -2.6089 -2.6089 -2.4464 -2.4464 -2.4464 -2.4464 -1.7358 -1.7358 -1.7358 -1.7358 -1.4424 -1.4424 -1.4424 -1.4424 -1.4129 -1.4129 -1.4129 -1.4129 -1.2680 -1.2680 -1.2680 -1.2680 -0.8880 -0.8880 -0.8880 -0.8880 -0.8468 -0.8468 -0.8468 -0.8468 -0.7875 -0.7875 -0.7875 -0.7875 -0.4944 -0.4944 -0.4944 -0.4944 0.1301 0.1301 0.1301 0.1301 0.1782 0.1782 0.1782 0.1782 3.1725 3.1725 3.1725 3.1725 3.5782 3.5782 3.5782 3.5782 3.7694 3.7694 3.7694 3.7694 4.1322 4.1322 4.1322 4.1322 5.8004 5.8004 5.8004 5.8004 5.9169 5.9169 5.9169 5.9169 7.9155 7.9155 7.9155 7.9155 9.1803 9.1803 9.1803 9.1803 9.9508 9.9508 9.9508 9.9508 11.3983 11.3983 11.3983 11.3983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 18168 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1035 -33.1035 -24.2342 -24.2342 -24.2211 -24.2211 -20.2881 -20.2881 -20.2782 -20.2782 -20.1940 -20.1940 -20.1911 -20.1911 -19.7492 -19.7492 -19.7473 -19.7473 -19.6643 -19.6643 -19.6585 -19.6585 -17.9819 -17.9819 -17.9812 -17.9812 -17.8119 -17.8119 -17.8116 -17.8116 -17.8010 -17.8010 -17.8001 -17.8001 -14.3436 -14.3436 -14.3353 -14.3353 -10.9797 -10.9797 -10.9713 -10.9713 -7.9821 -7.9821 -7.9447 -7.9447 -7.7195 -7.7195 -7.6732 -7.6732 -7.6278 -7.6278 -7.5762 -7.5762 -3.6996 -3.6996 -3.6967 -3.6967 -3.2275 -3.2275 -3.1548 -3.1548 -2.9096 -2.9096 -2.8069 -2.8069 -2.5791 -2.5791 -2.5488 -2.5488 -2.4964 -2.4964 -2.4112 -2.4112 -1.6522 -1.6522 -1.6001 -1.6001 -1.5526 -1.5526 -1.5391 -1.5391 -1.5105 -1.5105 -1.3866 -1.3866 -1.1048 -1.1048 -1.0904 -1.0904 -1.0394 -1.0394 -1.0112 -1.0112 -0.8847 -0.8847 -0.8489 -0.8489 -0.7584 -0.7584 -0.7390 -0.7390 -0.4889 -0.4889 -0.4866 -0.4866 0.0983 0.0983 0.1351 0.1351 0.1567 0.1567 0.1901 0.1901 3.1967 3.1967 3.2762 3.2762 3.6247 3.6247 3.6564 3.6564 3.6718 3.6718 3.7349 3.7349 4.1281 4.1281 4.1413 4.1413 5.7364 5.7364 5.8429 5.8429 5.8947 5.8947 6.0227 6.0227 7.8390 7.8390 7.8650 7.8650 8.6637 8.6637 9.1786 9.1786 10.0575 10.0575 10.4941 10.4941 11.6971 11.6971 12.0296 12.0296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2309 ( 18149 PWs) bands (ev): -59.7098 -59.7098 -59.7097 -59.7097 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1035 -33.1035 -24.2342 -24.2342 -24.2211 -24.2211 -20.2884 -20.2884 -20.2779 -20.2779 -20.1937 -20.1937 -20.1914 -20.1914 -19.7490 -19.7490 -19.7475 -19.7475 -19.6643 -19.6643 -19.6586 -19.6586 -17.9822 -17.9822 -17.9815 -17.9815 -17.8122 -17.8122 -17.8118 -17.8118 -17.8012 -17.8012 -17.8005 -17.8005 -14.3387 -14.3387 -14.3304 -14.3304 -10.9868 -10.9868 -10.9801 -10.9801 -7.9822 -7.9822 -7.9448 -7.9448 -7.7195 -7.7195 -7.6733 -7.6733 -7.6278 -7.6278 -7.5762 -7.5762 -3.6973 -3.6973 -3.6937 -3.6937 -3.2072 -3.2072 -3.1681 -3.1681 -2.9056 -2.9056 -2.8163 -2.8163 -2.5559 -2.5559 -2.5352 -2.5352 -2.5081 -2.5081 -2.4307 -2.4307 -1.6312 -1.6312 -1.6135 -1.6135 -1.5718 -1.5718 -1.5363 -1.5363 -1.4853 -1.4853 -1.3893 -1.3893 -1.1025 -1.1025 -1.0881 -1.0881 -1.0327 -1.0327 -1.0118 -1.0118 -0.8987 -0.8987 -0.8573 -0.8573 -0.7928 -0.7928 -0.6759 -0.6759 -0.4894 -0.4894 -0.4876 -0.4876 0.0760 0.0760 0.1408 0.1408 0.1666 0.1666 0.2185 0.2185 3.1420 3.1420 3.1890 3.1890 3.6469 3.6469 3.6673 3.6673 3.6800 3.6800 3.7077 3.7077 4.1263 4.1263 4.1415 4.1415 5.7795 5.7795 5.8374 5.8374 5.8853 5.8853 5.9716 5.9716 7.8614 7.8614 7.8746 7.8746 8.7638 8.7638 9.2853 9.2853 10.1048 10.1048 10.5515 10.5515 11.1519 11.1519 11.7470 11.7471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 18142 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1035 -33.1035 -24.2274 -24.2274 -24.2273 -24.2273 -20.2697 -20.2697 -20.2679 -20.2679 -20.2087 -20.2087 -20.2084 -20.2084 -19.7409 -19.7409 -19.7390 -19.7390 -19.6694 -19.6694 -19.6684 -19.6684 -17.9818 -17.9818 -17.9792 -17.9792 -17.8091 -17.8091 -17.8086 -17.8086 -17.8051 -17.8051 -17.8028 -17.8028 -14.3395 -14.3395 -14.3395 -14.3395 -10.9933 -10.9933 -10.9932 -10.9932 -7.9571 -7.9571 -7.9546 -7.9546 -7.6850 -7.6850 -7.6828 -7.6828 -7.5774 -7.5774 -7.5774 -7.5774 -3.7601 -3.7601 -3.7598 -3.7598 -3.1302 -3.1302 -3.1297 -3.1297 -2.7811 -2.7811 -2.7787 -2.7787 -2.5879 -2.5879 -2.5868 -2.5868 -2.4331 -2.4331 -2.4300 -2.4300 -1.6288 -1.6288 -1.6235 -1.6235 -1.4624 -1.4624 -1.4619 -1.4619 -1.4357 -1.4357 -1.4262 -1.4262 -1.2542 -1.2542 -1.2503 -1.2503 -1.0256 -1.0256 -1.0207 -1.0207 -0.8967 -0.8967 -0.8901 -0.8901 -0.7351 -0.7351 -0.7338 -0.7338 -0.5742 -0.5742 -0.5724 -0.5724 0.1163 0.1163 0.1179 0.1179 0.1618 0.1618 0.1620 0.1620 3.2359 3.2359 3.2363 3.2363 3.5652 3.5652 3.5663 3.5663 3.6929 3.6929 3.6936 3.6936 4.1758 4.1758 4.1761 4.1761 5.7544 5.7544 5.7544 5.7544 5.9745 5.9745 5.9789 5.9789 7.7544 7.7544 7.7584 7.7584 9.4010 9.4010 9.4070 9.4070 9.9008 9.9008 9.9026 9.9026 11.9356 11.9356 11.9423 11.9423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2309 ( 18126 PWs) bands (ev): -59.7097 -59.7097 -59.7097 -59.7097 -45.9530 -45.9530 -45.9530 -45.9530 -35.6121 -35.6121 -35.6121 -35.6121 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1035 -33.1035 -24.2274 -24.2274 -24.2273 -24.2273 -20.2696 -20.2696 -20.2679 -20.2679 -20.2087 -20.2087 -20.2084 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7.7792 7.7792 7.7827 7.7827 9.4228 9.4228 9.4289 9.4289 10.0903 10.0903 10.0916 10.0916 11.4949 11.4949 11.5076 11.5076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 18152 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6122 -35.6122 -35.6122 -35.6122 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1036 -33.1036 -24.2270 -24.2270 -24.2270 -24.2270 -20.2364 -20.2364 -20.2364 -20.2364 -20.2014 -20.2014 -20.2014 -20.2014 -19.7639 -19.7639 -19.7639 -19.7639 -19.7024 -19.7024 -19.7024 -19.7024 -17.9730 -17.9730 -17.9730 -17.9730 -17.8011 -17.8011 -17.8011 -17.8011 -17.7995 -17.7995 -17.7995 -17.7995 -14.3396 -14.3396 -14.3396 -14.3396 -11.0111 -11.0111 -11.0111 -11.0111 -7.9480 -7.9480 -7.9480 -7.9480 -7.6643 -7.6643 -7.6643 -7.6643 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2309 ( 18164 PWs) bands (ev): -59.7098 -59.7098 -59.7098 -59.7098 -45.9530 -45.9530 -45.9530 -45.9530 -35.6122 -35.6122 -35.6122 -35.6122 -33.2336 -33.2336 -33.2336 -33.2336 -33.1036 -33.1036 -33.1036 -33.1036 -24.2270 -24.2270 -24.2270 -24.2270 -20.2363 -20.2363 -20.2363 -20.2363 -20.2015 -20.2015 -20.2015 -20.2015 -19.7640 -19.7640 -19.7640 -19.7640 -19.7024 -19.7024 -19.7024 -19.7024 -17.9733 -17.9733 -17.9733 -17.9733 -17.8016 -17.8016 -17.8016 -17.8016 -17.7996 -17.7996 -17.7996 -17.7996 -14.3347 -14.3347 -14.3347 -14.3347 -11.0191 -11.0191 -11.0191 -11.0191 -7.9480 -7.9480 -7.9480 -7.9480 -7.6643 -7.6643 -7.6643 -7.6643 -7.5598 -7.5598 -7.5598 -7.5598 -3.8376 -3.8376 -3.8376 -3.8376 -3.0805 -3.0805 -3.0805 -3.0805 -2.7093 -2.7093 -2.7093 -2.7093 -2.5645 -2.5645 -2.5645 -2.5645 -2.4331 -2.4331 -2.4331 -2.4331 -1.5230 -1.5230 -1.5230 -1.5230 -1.4593 -1.4593 -1.4593 -1.4593 -1.4440 -1.4440 -1.4440 -1.4440 -1.2700 -1.2700 -1.2700 -1.2700 -1.1279 -1.1279 -1.1279 -1.1279 -0.9257 -0.9257 -0.9257 -0.9257 -0.6779 -0.6779 -0.6779 -0.6779 -0.6674 -0.6674 -0.6674 -0.6674 0.0598 0.0598 0.0598 0.0598 0.2144 0.2144 0.2144 0.2144 3.1517 3.1517 3.1517 3.1517 3.5648 3.5648 3.5648 3.5648 3.6222 3.6222 3.6222 3.6222 4.2164 4.2164 4.2164 4.2164 5.7747 5.7747 5.7747 5.7747 5.9491 5.9491 5.9491 5.9491 7.6579 7.6579 7.6579 7.6579 9.7480 9.7480 9.7480 9.7480 10.2750 10.2750 10.2750 10.2750 11.3349 11.3349 11.3349 11.3349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9276 ev ! total energy = -1111.83872203 Ry Harris-Foulkes estimate = -1111.83872204 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -781.92817905 Ry hartree contribution = 447.60289027 Ry xc contribution = -197.52915725 Ry ewald contribution = -579.98427417 Ry smearing contrib. (-TS) = -0.00000183 Ry convergence has been achieved in 16 iterations Writing output data file KNaMoxOF2x2.save init_run : 4.48s CPU 4.59s WALL ( 1 calls) electrons : 204.49s CPU 206.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.89s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 175.86s CPU 177.27s WALL ( 16 calls) sum_band : 26.43s CPU 26.71s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.12s WALL ( 17 calls) newd : 1.92s CPU 1.95s WALL ( 17 calls) mix_rho : 0.15s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.33s WALL ( 396 calls) cegterg : 172.28s CPU 173.55s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.46s WALL ( 192 calls) addusdens : 1.47s CPU 1.48s WALL ( 16 calls) Called by *egterg: h_psi : 109.01s CPU 110.33s WALL ( 870 calls) s_psi : 8.07s CPU 8.04s WALL ( 870 calls) g_psi : 0.18s CPU 0.15s WALL ( 666 calls) cdiaghg : 37.30s CPU 37.47s WALL ( 858 calls) cegterg:over : 7.35s CPU 7.34s WALL ( 666 calls) cegterg:upda : 5.87s CPU 5.90s WALL ( 666 calls) cegterg:last : 2.43s CPU 2.41s WALL ( 192 calls) cdiaghg:chol : 1.54s CPU 1.66s WALL ( 858 calls) cdiaghg:inve : 1.32s CPU 1.31s WALL ( 858 calls) cdiaghg:para : 2.74s CPU 2.78s WALL ( 1716 calls) Called by h_psi: h_psi:vloc : 93.76s CPU 94.98s WALL ( 870 calls) h_psi:vnl : 14.96s CPU 15.00s WALL ( 870 calls) add_vuspsi : 7.33s CPU 7.35s WALL ( 870 calls) General routines calbec : 10.73s CPU 10.76s WALL ( 1062 calls) fft : 0.36s CPU 0.35s WALL ( 511 calls) ffts : 0.09s CPU 0.08s WALL ( 132 calls) fftw : 109.40s CPU 110.48s WALL ( 385580 calls) interpolate : 0.18s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 64.35s CPU 64.62s WALL ( 386223 calls) PWSCF : 3m38.62s CPU 3m42.68s WALL This run was terminated on: 17:19:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=