Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:23:38 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 45 37 10 2777 2081 300 Max 46 38 11 2784 2102 305 Sum 3241 2701 749 200069 150553 21785 bravais-lattice index = 14 lattice parameter (alat) = 11.2159 a.u. unit-cell volume = 2032.2040 (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)= 11.215902 celldm(2)= 1.000000 celldm(3)= 1.440339 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 1.440339 ) 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 0.694281 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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. # 4 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. # 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) Nb 13.00 92.90640 Nb( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 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 0.2314270), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2314270), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2314270), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2314270), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2314270), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2314270), 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: 200069 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 150553 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 532, 172) NL pseudopotentials 1.35 Mb ( 266, 332) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2779) G-vector shells 0.01 Mb ( 1402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.58 Mb ( 532, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.74 Mb ( 332, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.94710, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 86.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 21.4 secs total energy = -1100.29604706 Ry Harris-Foulkes estimate = -1103.25331446 Ry estimated scf accuracy < 3.81617371 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 3.8 total cpu time spent up to now is 38.6 secs total energy = -1096.57006359 Ry Harris-Foulkes estimate = -1105.65113037 Ry estimated scf accuracy < 32.04438811 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 3.5 total cpu time spent up to now is 54.5 secs total energy = -1102.18885369 Ry Harris-Foulkes estimate = -1102.84118207 Ry estimated scf accuracy < 1.98714247 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.2 total cpu time spent up to now is 67.0 secs total energy = -1102.33874688 Ry Harris-Foulkes estimate = -1102.40853773 Ry estimated scf accuracy < 0.35605737 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 3.6 total cpu time spent up to now is 79.4 secs total energy = -1102.31682267 Ry Harris-Foulkes estimate = -1102.35739974 Ry estimated scf accuracy < 0.13179134 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-05, avg # of iterations = 4.6 total cpu time spent up to now is 92.7 secs total energy = -1102.32975651 Ry Harris-Foulkes estimate = -1102.33146482 Ry estimated scf accuracy < 0.00480219 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 7.4 total cpu time spent up to now is 114.0 secs total energy = -1102.33065298 Ry Harris-Foulkes estimate = -1102.33088145 Ry estimated scf accuracy < 0.00041680 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 127.9 secs total energy = -1102.33077142 Ry Harris-Foulkes estimate = -1102.33080757 Ry estimated scf accuracy < 0.00008847 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 2.7 total cpu time spent up to now is 140.9 secs total energy = -1102.33078563 Ry Harris-Foulkes estimate = -1102.33078745 Ry estimated scf accuracy < 0.00000510 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 2.7 total cpu time spent up to now is 153.3 secs total energy = -1102.33078673 Ry Harris-Foulkes estimate = -1102.33078678 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.1 total cpu time spent up to now is 168.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18883 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3201 -46.3201 -46.3200 -46.3200 -30.3345 -30.3345 -30.3343 -30.3343 -28.3590 -28.3590 -28.3584 -28.3584 -28.3416 -28.3416 -28.3413 -28.3413 -25.3640 -25.3640 -25.3438 -25.3438 -20.0913 -20.0913 -20.0845 -20.0845 -19.9969 -19.9969 -19.9925 -19.9925 -19.5358 -19.5358 -19.5281 -19.5281 -19.4359 -19.4359 -19.4279 -19.4279 -18.5722 -18.5722 -18.5648 -18.5648 -18.2823 -18.2823 -18.2783 -18.2783 -18.1233 -18.1233 -18.1228 -18.1228 -18.1180 -18.1180 -18.1130 -18.1130 -13.2088 -13.2088 -13.1918 -13.1918 -9.0920 -9.0920 -9.0225 -9.0225 -8.8347 -8.8347 -8.8311 -8.8311 -8.7695 -8.7695 -8.7428 -8.7428 -3.0067 -3.0067 -2.9989 -2.9989 -2.9769 -2.9769 -2.8599 -2.8599 -2.6703 -2.6703 -2.4921 -2.4921 -2.1955 -2.1955 -2.1860 -2.1860 -2.1114 -2.1114 -2.0928 -2.0928 -1.8735 -1.8735 -1.6683 -1.6683 -1.4316 -1.4316 -1.4024 -1.4024 -1.3258 -1.3258 -1.2923 -1.2923 -0.9010 -0.9010 -0.8830 -0.8830 -0.8516 -0.8516 -0.8347 -0.8347 -0.8108 -0.8108 -0.8006 -0.8006 -0.7822 -0.7822 -0.6147 -0.6147 -0.3326 -0.3326 -0.3206 -0.3206 0.3367 0.3367 0.3685 0.3685 0.3765 0.3765 0.4046 0.4046 0.7143 0.7143 0.7523 0.7523 0.8197 0.8197 0.8534 0.8534 0.9039 0.9039 0.9302 0.9302 5.6538 5.6538 5.6694 5.6694 6.9228 6.9228 7.0019 7.0019 7.1366 7.1366 7.2166 7.2166 7.6846 7.6846 9.1232 9.1232 9.4709 9.4709 9.5998 9.5998 10.0439 10.0439 11.0210 11.0210 11.0575 11.0575 11.0916 11.0916 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 0.0000 0.2314 ( 18838 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3343 -30.3343 -28.3589 -28.3589 -28.3584 -28.3584 -28.3415 -28.3415 -28.3413 -28.3413 -25.3639 -25.3639 -25.3438 -25.3438 -20.0921 -20.0921 -20.0837 -20.0837 -19.9967 -19.9967 -19.9927 -19.9927 -19.5358 -19.5358 -19.5281 -19.5281 -19.4359 -19.4359 -19.4279 -19.4279 -18.5858 -18.5858 -18.5777 -18.5777 -18.2789 -18.2789 -18.2728 -18.2728 -18.1232 -18.1232 -18.1229 -18.1229 -18.1074 -18.1074 -18.1009 -18.1009 -13.2136 -13.2136 -13.1965 -13.1965 -9.0920 -9.0920 -9.0226 -9.0226 -8.8347 -8.8347 -8.8310 -8.8310 -8.7695 -8.7695 -8.7428 -8.7428 -3.0070 -3.0070 -2.9985 -2.9985 -2.9411 -2.9411 -2.8817 -2.8817 -2.6643 -2.6643 -2.4982 -2.4982 -2.1960 -2.1960 -2.1814 -2.1814 -2.1068 -2.1068 -2.0943 -2.0943 -1.8367 -1.8367 -1.6677 -1.6677 -1.4219 -1.4219 -1.3938 -1.3938 -1.3474 -1.3474 -1.3123 -1.3123 -0.9102 -0.9102 -0.8886 -0.8886 -0.8705 -0.8705 -0.8498 -0.8498 -0.8348 -0.8348 -0.8102 -0.8102 -0.7944 -0.7944 -0.4762 -0.4762 -0.3323 -0.3323 -0.3210 -0.3210 0.3443 0.3443 0.3814 0.3814 0.3890 0.3890 0.4267 0.4267 0.7183 0.7183 0.7550 0.7550 0.7610 0.7610 0.8058 0.8058 0.8304 0.8304 0.9334 0.9334 5.6540 5.6540 5.6693 5.6693 6.9327 6.9327 7.0122 7.0122 7.1215 7.1215 7.2009 7.2009 7.9874 7.9874 8.7067 8.7067 9.4952 9.4952 9.5801 9.5801 10.1901 10.1901 10.4864 10.4864 11.1446 11.1446 11.2844 11.2845 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 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10.8798 11.2592 11.2592 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 0.2500 0.2314 ( 18832 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3344 -30.3344 -28.3588 -28.3588 -28.3585 -28.3585 -28.3415 -28.3415 -28.3414 -28.3414 -25.3606 -25.3606 -25.3463 -25.3463 -20.1003 -20.1003 -20.0945 -20.0945 -20.0357 -20.0357 -20.0335 -20.0335 -19.4976 -19.4976 -19.4923 -19.4923 -19.3926 -19.3926 -19.3873 -19.3873 -18.5857 -18.5857 -18.5790 -18.5790 -18.2912 -18.2912 -18.2864 -18.2864 -18.1410 -18.1410 -18.1401 -18.1401 -18.1087 -18.1087 -18.1045 -18.1045 -13.2110 -13.2110 -13.1989 -13.1989 -9.0765 -9.0765 -9.0275 -9.0275 -8.8233 -8.8233 -8.8080 -8.8080 -8.7758 -8.7758 -8.7461 -8.7461 -3.0594 -3.0594 -3.0529 -3.0529 -2.8571 -2.8571 -2.7991 -2.7991 -2.5689 -2.5689 -2.4513 -2.4513 -2.2313 -2.2313 -2.1806 -2.1806 -2.1333 -2.1333 -2.0701 -2.0701 -1.7988 -1.7988 -1.7091 -1.7091 -1.4241 -1.4241 -1.3683 -1.3683 -1.3045 -1.3045 -1.2586 -1.2586 -1.0485 -1.0485 -1.0219 -1.0219 -0.9058 -0.9058 -0.8536 -0.8536 -0.8232 -0.8232 -0.8118 -0.8118 -0.7786 -0.7786 -0.4991 -0.4991 -0.3999 -0.3999 -0.3945 -0.3945 0.3154 0.3154 0.3497 0.3497 0.3776 0.3776 0.4075 0.4075 0.7181 0.7181 0.7583 0.7583 0.7712 0.7712 0.8115 0.8115 0.8282 0.8282 0.9240 0.9240 5.6912 5.6912 5.7028 5.7028 6.9494 6.9494 7.0352 7.0352 7.0742 7.0742 7.1661 7.1661 8.3890 8.3890 9.0544 9.0544 9.4205 9.4205 9.4802 9.4802 10.3920 10.3920 10.4493 10.4493 10.6706 10.6706 11.2766 11.2766 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 ( 18778 PWs) bands (ev): -52.5237 -52.5237 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-0.6147 -0.4829 -0.4829 -0.4829 -0.4829 0.2806 0.2806 0.2806 0.2806 0.3817 0.3817 0.3817 0.3817 0.7221 0.7221 0.7221 0.7221 0.7868 0.7868 0.7868 0.7868 0.9525 0.9525 0.9525 0.9525 5.7309 5.7309 5.7309 5.7309 6.9998 6.9998 6.9998 6.9998 7.1103 7.1103 7.1103 7.1103 9.1652 9.1652 9.1652 9.1652 9.3615 9.3615 9.3615 9.3615 10.0435 10.0435 10.0435 10.0435 11.1308 11.1308 11.1308 11.1308 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 0.2314 ( 18828 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3344 -30.3344 -30.3344 -30.3344 -28.3587 -28.3587 -28.3587 -28.3587 -28.3416 -28.3416 -28.3416 -28.3416 -25.3530 -25.3530 -25.3530 -25.3530 -20.1064 -20.1064 -20.1064 -20.1064 -20.0685 -20.0685 -20.0685 -20.0685 -19.4647 -19.4647 -19.4647 -19.4647 -19.3466 -19.3466 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10.0136 10.0136 10.0136 10.7953 10.7953 10.7953 10.7954 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 ( 18803 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3344 -30.3344 -28.3589 -28.3589 -28.3585 -28.3585 -28.3417 -28.3417 -28.3415 -28.3415 -25.3580 -25.3580 -25.3480 -25.3480 -20.0980 -20.0980 -20.0912 -20.0912 -20.0389 -20.0389 -20.0331 -20.0331 -19.5066 -19.5066 -19.5035 -19.5035 -19.3846 -19.3846 -19.3786 -19.3786 -18.5720 -18.5720 -18.5687 -18.5687 -18.2941 -18.2941 -18.2922 -18.2922 -18.1435 -18.1435 -18.1428 -18.1428 -18.1173 -18.1173 -18.1145 -18.1145 -13.2044 -13.2044 -13.1959 -13.1959 -9.0642 -9.0642 -9.0297 -9.0297 -8.8151 -8.8151 -8.7877 -8.7877 -8.7805 -8.7805 -8.7438 -8.7438 -3.1511 -3.1511 -3.1498 -3.1498 -2.7894 -2.7894 -2.7092 -2.7092 -2.4904 -2.4904 -2.3935 -2.3935 -2.2124 -2.2124 -2.2050 -2.2050 -2.1274 -2.1274 -2.0652 -2.0652 -1.7807 -1.7807 -1.6864 -1.6864 -1.3816 -1.3816 -1.3517 -1.3517 -1.2844 -1.2844 -1.2603 -1.2603 -1.0459 -1.0459 -1.0370 -1.0370 -0.9977 -0.9977 -0.9514 -0.9514 -0.9107 -0.9107 -0.8488 -0.8488 -0.6681 -0.6681 -0.5927 -0.5927 -0.4736 -0.4736 -0.4690 -0.4690 0.3055 0.3055 0.3246 0.3246 0.3410 0.3410 0.3595 0.3595 0.7235 0.7235 0.7571 0.7571 0.7639 0.7639 0.8309 0.8309 0.9342 0.9342 0.9464 0.9464 5.7298 5.7298 5.7391 5.7391 6.9540 6.9540 7.0365 7.0365 7.0713 7.0713 7.1893 7.1893 8.4678 8.4678 9.1970 9.1970 9.2698 9.2698 9.7836 9.7836 10.4146 10.4146 10.5088 10.5088 10.9664 10.9664 11.2892 11.2893 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 0.2314 ( 18817 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3344 -30.3344 -28.3588 -28.3588 -28.3585 -28.3585 -28.3416 -28.3416 -28.3416 -28.3416 -25.3580 -25.3580 -25.3480 -25.3480 -20.0981 -20.0981 -20.0910 -20.0910 -20.0385 -20.0385 -20.0335 -20.0335 -19.5066 -19.5066 -19.5034 -19.5034 -19.3846 -19.3846 -19.3786 -19.3786 -18.5854 -18.5854 -18.5817 -18.5817 -18.2906 -18.2906 -18.2878 -18.2878 -18.1427 -18.1427 -18.1413 -18.1413 -18.1072 -18.1072 -18.1034 -18.1034 -13.2092 -13.2092 -13.2006 -13.2006 -9.0642 -9.0642 -9.0298 -9.0298 -8.8151 -8.8151 -8.7877 -8.7877 -8.7805 -8.7805 -8.7438 -8.7438 -3.1486 -3.1486 -3.1430 -3.1430 -2.7655 -2.7655 -2.7238 -2.7238 -2.4870 -2.4870 -2.4025 -2.4025 -2.1864 -2.1864 -2.1726 -2.1726 -2.1386 -2.1386 -2.0946 -2.0946 -1.7676 -1.7676 -1.7057 -1.7057 -1.3730 -1.3730 -1.3337 -1.3337 -1.2841 -1.2841 -1.2818 -1.2818 -1.0419 -1.0419 -1.0331 -1.0331 -0.9958 -0.9958 -0.9515 -0.9515 -0.9125 -0.9125 -0.8639 -0.8639 -0.7073 -0.7073 -0.5161 -0.5161 -0.4733 -0.4733 -0.4699 -0.4699 0.3141 0.3141 0.3288 0.3288 0.3553 0.3553 0.3815 0.3815 0.7293 0.7293 0.7558 0.7558 0.7684 0.7684 0.8114 0.8114 0.8417 0.8417 0.9093 0.9093 5.7298 5.7298 5.7389 5.7389 6.9631 6.9631 7.0355 7.0355 7.0634 7.0634 7.1717 7.1717 8.7055 8.7055 9.1619 9.1619 9.3187 9.3187 9.5249 9.5249 10.5336 10.5336 10.6080 10.6080 10.6843 10.6843 11.4013 11.4014 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 ( 18782 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3345 -30.3345 -28.3588 -28.3588 -28.3586 -28.3586 -28.3417 -28.3417 -28.3417 -28.3417 -25.3526 -25.3526 -25.3525 -25.3525 -20.0757 -20.0757 -20.0729 -20.0729 -20.0588 -20.0588 -20.0579 -20.0579 -19.4941 -19.4941 -19.4902 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9.5324 9.5380 9.5380 10.3657 10.3657 10.3704 10.3704 11.3476 11.3476 11.3477 11.3477 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 0.2314 ( 18808 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3345 -30.3345 -28.3588 -28.3588 -28.3586 -28.3586 -28.3417 -28.3417 -28.3417 -28.3417 -25.3526 -25.3526 -25.3525 -25.3525 -20.0756 -20.0756 -20.0728 -20.0728 -20.0589 -20.0589 -20.0581 -20.0581 -19.4941 -19.4941 -19.4901 -19.4901 -19.3951 -19.3951 -19.3926 -19.3926 -18.5863 -18.5863 -18.5835 -18.5835 -18.2865 -18.2865 -18.2849 -18.2849 -18.1443 -18.1443 -18.1431 -18.1431 -18.1079 -18.1079 -18.1050 -18.1050 -13.2049 -13.2049 -13.2049 -13.2049 -9.0429 -9.0429 -9.0417 -9.0417 -8.7987 -8.7987 -8.7952 -8.7952 -8.7543 -8.7543 -8.7520 -8.7520 -3.2177 -3.2177 -3.2170 -3.2170 -2.6722 -2.6722 -2.6712 -2.6712 -2.3485 -2.3485 -2.3476 -2.3476 -2.2033 -2.2033 -2.2024 -2.2024 -2.0977 -2.0977 -2.0945 -2.0945 -1.7217 -1.7217 -1.7215 -1.7215 -1.3660 -1.3660 -1.3572 -1.3572 -1.2324 -1.2324 -1.2312 -1.2312 -1.1835 -1.1835 -1.1827 -1.1827 -0.9667 -0.9667 -0.9659 -0.9659 -0.9168 -0.9168 -0.9129 -0.9129 -0.5938 -0.5938 -0.5934 -0.5934 -0.5627 -0.5627 -0.5573 -0.5573 0.2924 0.2924 0.2924 0.2924 0.3615 0.3615 0.3622 0.3622 0.7406 0.7406 0.7421 0.7421 0.7906 0.7906 0.7962 0.7962 0.8736 0.8736 0.8773 0.8773 5.7694 5.7694 5.7701 5.7701 6.9882 6.9882 6.9883 6.9883 7.1317 7.1317 7.1360 7.1360 9.0591 9.0591 9.0654 9.0654 9.6608 9.6608 9.6672 9.6672 10.3446 10.3446 10.3484 10.3484 10.9378 10.9378 10.9459 10.9459 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 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=-0.5000-0.5000 0.0000 ( 18792 PWs) bands (ev): -52.5237 -52.5237 -52.5237 -52.5237 -46.3200 -46.3200 -46.3200 -46.3200 -30.3345 -30.3345 -30.3345 -30.3345 -28.3587 -28.3587 -28.3587 -28.3587 -28.3419 -28.3419 -28.3419 -28.3419 -25.3521 -25.3521 -25.3521 -25.3521 -20.0523 -20.0523 -20.0523 -20.0523 -20.0323 -20.0323 -20.0323 -20.0323 -19.5254 -19.5254 -19.5254 -19.5254 -19.4398 -19.4398 -19.4398 -19.4398 -18.5738 -18.5738 -18.5738 -18.5738 -18.2751 -18.2751 -18.2751 -18.2751 -18.1292 -18.1292 -18.1292 -18.1292 -18.1143 -18.1143 -18.1143 -18.1143 -13.2001 -13.2001 -13.2001 -13.2001 -9.0379 -9.0379 -9.0379 -9.0379 -8.7959 -8.7959 -8.7959 -8.7959 -8.7401 -8.7401 -8.7401 -8.7401 -3.3186 -3.3186 -3.3186 -3.3186 -2.6044 -2.6044 -2.6044 -2.6044 -2.2631 -2.2631 -2.2631 -2.2631 -2.2380 -2.2380 -2.2380 -2.2380 -2.0511 -2.0511 -2.0511 -2.0511 -1.6824 -1.6824 -1.6824 -1.6824 -1.3176 -1.3176 -1.3176 -1.3176 -1.2268 -1.2268 -1.2268 -1.2268 -1.1822 -1.1822 -1.1822 -1.1822 -1.0819 -1.0819 -1.0819 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-20.0326 -19.5253 -19.5253 -19.5253 -19.5253 -19.4398 -19.4398 -19.4398 -19.4398 -18.5869 -18.5869 -18.5869 -18.5869 -18.2703 -18.2703 -18.2703 -18.2703 -18.1293 -18.1293 -18.1293 -18.1293 -18.1034 -18.1034 -18.1034 -18.1034 -13.2048 -13.2048 -13.2048 -13.2048 -9.0379 -9.0379 -9.0379 -9.0379 -8.7959 -8.7959 -8.7959 -8.7959 -8.7401 -8.7401 -8.7401 -8.7401 -3.3095 -3.3095 -3.3095 -3.3095 -2.6054 -2.6054 -2.6054 -2.6054 -2.2581 -2.2581 -2.2581 -2.2581 -2.1957 -2.1957 -2.1957 -2.1957 -2.0989 -2.0989 -2.0989 -2.0989 -1.6862 -1.6862 -1.6862 -1.6862 -1.3177 -1.3177 -1.3177 -1.3177 -1.2253 -1.2253 -1.2253 -1.2253 -1.1951 -1.1951 -1.1951 -1.1951 -1.0821 -1.0821 -1.0821 -1.0821 -0.9395 -0.9395 -0.9395 -0.9395 -0.6612 -0.6612 -0.6612 -0.6612 -0.5773 -0.5773 -0.5773 -0.5773 0.2811 0.2811 0.2811 0.2811 0.3473 0.3473 0.3473 0.3473 0.7445 0.7445 0.7445 0.7445 0.8040 0.8040 0.8040 0.8040 0.8625 0.8625 0.8625 0.8625 5.8072 5.8072 5.8072 5.8072 6.9833 6.9833 6.9833 6.9833 7.1650 7.1650 7.1650 7.1650 8.8764 8.8764 8.8764 8.8764 10.2131 10.2131 10.2131 10.2131 10.5366 10.5366 10.5366 10.5366 10.9615 10.9615 10.9615 10.9615 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 3.4311 ev ! total energy = -1102.33078678 Ry Harris-Foulkes estimate = -1102.33078679 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -777.84789211 Ry hartree contribution = 447.23947096 Ry xc contribution = -200.60821209 Ry ewald contribution = -571.11415354 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNaNbOF5.save init_run : 4.91s CPU 5.02s WALL ( 1 calls) electrons : 158.43s CPU 159.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 4.35s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 137.76s CPU 138.81s WALL ( 11 calls) sum_band : 19.08s CPU 19.26s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.13s WALL ( 12 calls) newd : 1.36s CPU 1.41s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.24s WALL ( 276 calls) cegterg : 135.21s CPU 136.20s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.00s WALL ( 132 calls) addusdens : 1.04s CPU 1.05s WALL ( 11 calls) Called by *egterg: h_psi : 85.21s CPU 86.11s WALL ( 638 calls) s_psi : 5.76s CPU 5.85s WALL ( 638 calls) g_psi : 0.12s CPU 0.11s WALL ( 494 calls) cdiaghg : 31.76s CPU 31.84s WALL ( 626 calls) cegterg:over : 5.90s CPU 5.86s WALL ( 494 calls) cegterg:upda : 4.65s CPU 4.64s WALL ( 494 calls) cegterg:last : 1.82s CPU 1.80s WALL ( 132 calls) cdiaghg:chol : 1.33s CPU 1.37s WALL ( 626 calls) cdiaghg:inve : 1.12s CPU 1.09s WALL ( 626 calls) cdiaghg:para : 2.29s CPU 2.33s WALL ( 1252 calls) Called by h_psi: h_psi:vloc : 73.92s CPU 74.79s WALL ( 638 calls) h_psi:vnl : 11.00s CPU 11.04s WALL ( 638 calls) add_vuspsi : 5.24s CPU 5.28s WALL ( 638 calls) General routines calbec : 7.94s CPU 7.96s WALL ( 770 calls) fft : 0.34s CPU 0.34s WALL ( 356 calls) ffts : 0.08s CPU 0.06s WALL ( 92 calls) fftw : 84.88s CPU 85.76s WALL ( 277496 calls) interpolate : 0.13s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 52.12s CPU 52.71s WALL ( 277944 calls) PWSCF : 2m53.91s CPU 2m57.45s WALL This run was terminated on: 17:26:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=