Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:36 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 53 22 6 3153 832 132 Max 54 23 7 3158 863 139 Sum 1917 793 241 113565 30433 4855 bravais-lattice index = 14 lattice parameter (alat) = 7.4682 a.u. unit-cell volume = 746.1090 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 433.0000 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)= 7.468197 celldm(2)= 1.000000 celldm(3)= 1.791245 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 1.791245 ) 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 0.558271 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1395677), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2791355), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1395677), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2791355), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1395677), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2791355), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1395677), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2791355), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1395677), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2791355), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1395677), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2791355), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1395677), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2791355), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1395677), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2791355), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1395677), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2791355), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1395677), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2791355), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 113565 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 30433 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 240, 82) NL pseudopotentials 0.44 Mb ( 120, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 240, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.60 Mb ( 238, 2, 82) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 67.99699, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 4.1 total cpu time spent up to now is 17.0 secs total energy = -456.34446177 Ry Harris-Foulkes estimate = -456.58587693 Ry estimated scf accuracy < 0.37588631 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.6 secs total energy = -456.38637945 Ry Harris-Foulkes estimate = -456.56846857 Ry estimated scf accuracy < 0.34435355 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -456.46213316 Ry Harris-Foulkes estimate = -456.48760640 Ry estimated scf accuracy < 0.05355232 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs total energy = -456.46594171 Ry Harris-Foulkes estimate = -456.48974305 Ry estimated scf accuracy < 0.09321630 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 2.5 total cpu time spent up to now is 36.9 secs total energy = -456.47818974 Ry Harris-Foulkes estimate = -456.47952923 Ry estimated scf accuracy < 0.00372685 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 4.0 total cpu time spent up to now is 43.2 secs total energy = -456.47915043 Ry Harris-Foulkes estimate = -456.47936344 Ry estimated scf accuracy < 0.00050843 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.3 total cpu time spent up to now is 48.2 secs total energy = -456.47925565 Ry Harris-Foulkes estimate = -456.47926443 Ry estimated scf accuracy < 0.00003953 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.9 total cpu time spent up to now is 53.3 secs total energy = -456.47926176 Ry Harris-Foulkes estimate = -456.47926326 Ry estimated scf accuracy < 0.00000437 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 3.8 total cpu time spent up to now is 60.3 secs total energy = -456.47926378 Ry Harris-Foulkes estimate = -456.47926383 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.8 total cpu time spent up to now is 66.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3781 PWs) bands (ev): 2.8966 2.8966 3.6457 3.6457 3.7284 3.7284 5.5700 5.5700 5.6779 5.6779 5.7714 5.7714 6.7573 6.7573 7.5880 7.5880 9.5978 9.5978 9.8286 9.8286 10.5923 10.5923 10.6075 10.6075 10.7446 10.7446 11.0687 11.0687 11.2961 11.2961 11.6448 11.6448 11.8705 11.8705 11.9931 11.9931 13.0079 13.0079 13.6525 13.6525 13.8223 13.8223 14.0115 14.0115 14.1421 14.1421 14.5394 14.5394 14.7828 14.7828 15.0054 15.0054 15.1627 15.1627 15.1773 15.1773 15.2255 15.2255 15.6700 15.6700 15.8736 15.8736 15.8901 15.8901 16.0386 16.0386 16.8604 16.8604 16.8624 16.8624 18.6945 18.6945 18.7153 18.7153 20.6666 20.6666 20.8885 20.8885 21.6381 21.6381 21.8424 21.8429 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 0.0000 0.0000 0.0000 0.0000 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 0.1396 ( 3749 PWs) bands (ev): 2.9517 2.9517 3.6470 3.6470 3.7278 3.7278 5.5747 5.5747 5.6667 5.6667 5.7676 5.7676 6.3943 6.3943 7.8909 7.8909 9.6098 9.6098 9.8310 9.8310 10.3050 10.3050 10.7372 10.7372 10.7784 10.7784 11.0786 11.0786 11.5006 11.5006 11.7296 11.7296 12.0893 12.0893 12.1745 12.1745 13.0536 13.0536 13.4899 13.4899 13.7042 13.7042 13.7692 13.7692 13.9229 13.9229 14.1303 14.1303 14.6056 14.6056 14.7447 14.7447 14.8115 14.8115 14.9401 14.9401 15.4919 15.4919 15.6885 15.6885 16.1042 16.1042 16.6956 16.6956 16.8127 16.8127 17.0362 17.0362 17.2011 17.2011 17.8721 17.8721 19.2852 19.2852 19.9255 19.9255 20.1773 20.1773 21.1542 21.1542 21.2794 21.2794 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 0.8560 0.8560 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2791 ( 3804 PWs) bands (ev): 3.0111 3.0111 3.6481 3.6481 3.7272 3.7272 5.5794 5.5794 5.6466 5.6466 5.7638 5.7638 6.1405 6.1405 8.1108 8.1108 9.6213 9.6213 9.8431 9.8431 10.0460 10.0460 10.7292 10.7292 10.9087 10.9087 11.0890 11.0890 11.6645 11.6645 11.8383 11.8383 12.5024 12.5024 12.6453 12.6453 12.8033 12.8033 12.9882 12.9882 13.4199 13.4199 13.5623 13.5623 13.8387 13.8387 14.1635 14.1635 14.5379 14.5379 14.5792 14.5792 14.6709 14.6709 14.7597 14.7597 15.5513 15.5513 15.6031 15.6031 16.4635 16.4635 16.7490 16.7490 16.8309 16.8309 17.5311 17.5311 18.4721 18.4721 18.5054 18.5054 18.5241 18.5241 18.7815 18.7815 19.8808 19.8808 20.5404 20.5404 21.1100 21.1100 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 0.1053 0.1053 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 3786 PWs) bands (ev): 3.0213 3.0213 3.6715 3.6715 3.7408 3.7408 5.6184 5.6184 5.7234 5.7234 5.7779 5.7779 6.8753 6.8753 7.8210 7.8210 9.5277 9.5277 9.7966 9.7966 10.6977 10.6977 10.7488 10.7488 10.9211 10.9211 11.1914 11.1914 11.3814 11.3814 11.5609 11.5609 11.8914 11.8914 11.9576 11.9576 12.8893 12.8893 13.4837 13.4837 13.7231 13.7231 13.9277 13.9277 13.9723 13.9723 14.4395 14.4395 14.6385 14.6385 14.8270 14.8270 14.9103 14.9103 15.0376 15.0376 15.1473 15.1473 15.3365 15.3365 15.5338 15.5338 15.7561 15.7561 15.8016 15.8016 16.4731 16.4731 17.4683 17.4683 18.3029 18.3029 19.1893 19.1893 19.9478 19.9478 20.3814 20.3814 21.5100 21.5100 22.0075 22.0075 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 0.0000 0.0000 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 0.1429 0.1396 ( 3786 PWs) bands (ev): 3.0672 3.0672 3.6729 3.6729 3.7410 3.7410 5.6228 5.6228 5.7197 5.7197 5.7752 5.7752 6.5705 6.5705 8.0749 8.0749 9.5307 9.5307 9.8004 9.8004 10.4946 10.4946 10.8727 10.8727 10.8891 10.8891 11.2088 11.2088 11.5517 11.5517 11.6754 11.6754 11.9972 11.9972 12.1151 12.1151 12.8692 12.8692 13.2343 13.2343 13.3795 13.3795 13.7792 13.7792 14.0232 14.0232 14.2330 14.2330 14.3255 14.3255 14.6437 14.6437 14.8572 14.8572 15.0428 15.0428 15.2311 15.2311 15.5807 15.5807 15.7892 15.7892 16.0535 16.0535 16.3783 16.3783 16.4537 16.4537 17.9414 17.9414 18.0863 18.0863 18.6546 18.6546 19.5513 19.5513 20.5089 20.5089 21.1000 21.1000 22.0699 22.0699 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 0.0000 0.0000 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 0.1429-0.2791 ( 3792 PWs) bands (ev): 3.1159 3.1159 3.6743 3.6743 3.7413 3.7413 5.6270 5.6270 5.7142 5.7142 5.7727 5.7727 6.3379 6.3379 8.2789 8.2789 9.5136 9.5136 9.7983 9.7983 10.3086 10.3086 10.8594 10.8594 11.0111 11.0111 11.2037 11.2037 11.7141 11.7141 11.8037 11.8037 12.1986 12.1986 12.4891 12.4891 12.6010 12.6010 12.9261 12.9261 13.1544 13.1544 13.5226 13.5226 13.8381 13.8381 14.1288 14.1288 14.3460 14.3460 14.6479 14.6479 14.8533 14.8533 15.0311 15.0311 15.2888 15.2888 15.5648 15.5648 16.0685 16.0685 16.2924 16.2924 16.3767 16.3767 17.2307 17.2307 17.6420 17.6420 17.8275 17.8275 19.0004 19.0004 19.4014 19.4014 20.1282 20.1282 20.4604 20.4604 21.9101 21.9101 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 0.0000 0.0000 0.0000 0.0000 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 0.2857-0.0000 ( 3796 PWs) bands (ev): 3.3215 3.3215 3.7264 3.7264 3.7687 3.7687 5.7112 5.7112 5.7899 5.7899 5.8359 5.8359 7.2611 7.2611 8.4559 8.4559 9.4152 9.4152 9.8528 9.8528 10.6646 10.6646 10.9738 10.9738 11.0538 11.0538 11.3822 11.3822 11.5142 11.5142 11.8164 11.8164 11.9819 11.9819 12.0471 12.0471 12.3618 12.3618 13.0088 13.0088 13.4307 13.4307 13.5107 13.5107 13.8644 13.8644 14.1423 14.1423 14.2570 14.2570 14.3830 14.3830 14.5837 14.5837 14.6277 14.6277 14.8360 14.8360 14.9485 14.9485 15.1502 15.1502 15.3745 15.3745 15.7095 15.7095 16.0166 16.0166 17.4455 17.4455 18.2027 18.2027 18.4171 18.4171 19.7824 19.7824 20.3548 20.3548 22.0215 22.0215 22.1642 22.1642 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 0.0000 0.0000 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 0.2857 0.1396 ( 3796 PWs) bands (ev): 3.3443 3.3443 3.7277 3.7277 3.7726 3.7726 5.7154 5.7154 5.7912 5.7912 5.8365 5.8365 7.1192 7.1192 8.5600 8.5600 9.3341 9.3341 9.8443 9.8443 10.8104 10.8104 11.0071 11.0071 11.1398 11.1398 11.2652 11.2652 11.5610 11.5610 11.7759 11.7759 12.0643 12.0643 12.1285 12.1285 12.5205 12.5205 12.7309 12.7309 13.0724 13.0724 13.6465 13.6465 13.7338 13.7338 13.9043 13.9043 14.1227 14.1227 14.3877 14.3877 14.5020 14.5020 14.7303 14.7303 14.8816 14.8816 15.1809 15.1809 15.2994 15.2994 15.6263 15.6263 15.7989 15.7989 16.0599 16.0599 17.0872 17.0872 18.5614 18.5614 18.8243 18.8243 19.3225 19.3225 20.5883 20.5883 21.6612 21.6612 22.0829 22.0829 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 0.0000 0.0000 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 0.2857-0.2791 ( 3782 PWs) bands (ev): 3.3674 3.3674 3.7289 3.7289 3.7774 3.7774 5.7195 5.7195 5.7928 5.7928 5.8374 5.8374 6.9866 6.9866 8.7095 8.7095 9.1976 9.1976 9.8356 9.8356 10.8129 10.8129 11.2058 11.2058 11.2104 11.2104 11.2945 11.2945 11.4922 11.4922 11.7595 11.7595 12.1224 12.1224 12.2878 12.2878 12.4092 12.4092 12.6373 12.6373 13.0004 13.0004 13.4538 13.4538 13.5941 13.5941 13.6992 13.6992 14.1095 14.1095 14.3671 14.3671 14.4586 14.4586 14.8184 14.8184 14.9045 14.9045 15.3036 15.3036 15.6041 15.6041 15.6908 15.6908 15.8249 15.8249 16.1718 16.1718 17.0566 17.0566 18.2514 18.2514 19.4470 19.4470 19.6068 19.6068 20.1362 20.1362 21.1042 21.1042 22.3572 22.3573 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 0.0000 0.0000 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 0.4286-0.0000 ( 3814 PWs) bands (ev): 3.5862 3.5862 3.7627 3.7627 3.7950 3.7950 5.7724 5.7724 5.8100 5.8100 5.9174 5.9174 7.8726 7.8726 9.1936 9.1936 9.4386 9.4386 9.7078 9.7078 9.9756 9.9756 10.9372 10.9372 11.0454 11.0454 11.7205 11.7205 11.7774 11.7774 12.0324 12.0324 12.2006 12.2006 12.3011 12.3011 12.4406 12.4406 12.6659 12.6659 13.0802 13.0802 13.2437 13.2437 13.5535 13.5535 13.6178 13.6178 13.7115 13.7115 13.7927 13.7927 14.3694 14.3694 14.4456 14.4456 14.5525 14.5525 14.7095 14.7095 14.7720 14.7720 15.5073 15.5073 15.7163 15.7163 15.8548 15.8548 16.7075 16.7075 17.4087 17.4087 18.9664 18.9664 19.7450 19.7450 21.2610 21.2610 21.4630 21.4630 22.6535 22.6535 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 0.7130 0.7130 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 0.4286 0.1396 ( 3805 PWs) bands (ev): 3.5833 3.5833 3.7637 3.7637 3.8097 3.8097 5.7755 5.7755 5.8139 5.8139 5.9218 5.9218 7.9309 7.9309 8.9284 8.9284 9.2444 9.2444 9.8973 9.8973 10.0977 10.0977 11.1087 11.1087 11.2162 11.2162 11.6745 11.6745 11.7815 11.7815 12.0895 12.0895 12.1423 12.1423 12.2775 12.2775 12.3585 12.3585 12.7109 12.7109 12.9260 12.9260 13.2063 13.2063 13.4403 13.4403 13.5459 13.5459 13.6544 13.6544 13.7566 13.7566 14.2094 14.2094 14.4435 14.4435 14.6813 14.6813 14.7513 14.7513 14.8708 14.8708 15.2878 15.2878 15.5247 15.5247 15.9064 15.9064 17.1220 17.1220 18.0274 18.0274 19.3136 19.3136 19.5826 19.5826 20.8114 20.8114 21.3128 21.3128 22.8882 22.8882 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 0.0000 0.0000 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 0.4286-0.2791 ( 3790 PWs) bands (ev): 3.5807 3.5807 3.7646 3.7646 3.8244 3.8244 5.7785 5.7785 5.8177 5.8177 5.9268 5.9268 7.9946 7.9946 8.8291 8.8291 8.9933 8.9933 9.8787 9.8787 10.3885 10.3885 11.2179 11.2179 11.5344 11.5344 11.6725 11.6725 11.7419 11.7419 11.9608 11.9608 12.0628 12.0628 12.0735 12.0735 12.3579 12.3579 12.7136 12.7136 12.9469 12.9469 13.1930 13.1930 13.3383 13.3383 13.5117 13.5117 13.6506 13.6506 13.7696 13.7696 14.0964 14.0964 14.3962 14.3962 14.7683 14.7683 14.8222 14.8222 14.9483 14.9483 15.1025 15.1025 15.1825 15.1825 15.9532 15.9532 17.9608 17.9608 18.7068 18.7068 19.0068 19.0068 19.8256 19.8256 20.0864 20.0864 21.2172 21.2172 22.9892 22.9892 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 0.0000 0.0000 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 = 0.1429 0.1429-0.0000 ( 3813 PWs) bands (ev): 3.1396 3.1396 3.6865 3.6865 3.7532 3.7532 5.6473 5.6473 5.7478 5.7478 5.7952 5.7952 7.0004 7.0004 8.0408 8.0408 9.3852 9.3852 9.8173 9.8173 10.7842 10.7842 10.8516 10.8516 11.0298 11.0298 11.3742 11.3742 11.5070 11.5070 11.5477 11.5477 11.8350 11.8350 12.0515 12.0515 12.6347 12.6347 13.3004 13.3004 13.6026 13.6026 13.8256 13.8256 13.9959 13.9959 14.2499 14.2499 14.4240 14.4240 14.6025 14.6025 14.7565 14.7565 14.8037 14.8037 15.1496 15.1496 15.2231 15.2231 15.3665 15.3665 15.6310 15.6310 15.8667 15.8667 16.3918 16.3918 17.4749 17.4749 18.2651 18.2651 19.4793 19.4793 19.7466 19.7466 20.5638 20.5638 21.0415 21.0415 21.5146 21.5146 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 0.0000 0.0000 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 = 0.1429 0.1429 0.1396 ( 3796 PWs) bands (ev): 3.1766 3.1766 3.6877 3.6877 3.7544 3.7544 5.6503 5.6503 5.7471 5.7471 5.7936 5.7936 6.7532 6.7532 8.2546 8.2546 9.4000 9.4000 9.8241 9.8241 10.6330 10.6330 10.9098 10.9098 11.0870 11.0870 11.3093 11.3093 11.5517 11.5517 11.6775 11.6775 11.9364 11.9364 12.1785 12.1785 12.5081 12.5081 13.1269 13.1269 13.3723 13.3723 13.6564 13.6564 13.8774 13.8774 14.1452 14.1452 14.2973 14.2973 14.6668 14.6668 14.7582 14.7582 14.8413 14.8413 15.2603 15.2603 15.3504 15.3504 15.5086 15.5086 15.7952 15.7952 16.2691 16.2691 16.6082 16.6082 17.7195 17.7195 18.1795 18.1795 18.9909 18.9909 19.1831 19.1831 19.9876 19.9876 21.5938 21.5938 22.0562 22.0562 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 0.9997 0.9997 0.0000 0.0000 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 = 0.1429 0.1429-0.2791 ( 3782 PWs) bands (ev): 3.2153 3.2153 3.6888 3.6888 3.7561 3.7561 5.6529 5.6529 5.7463 5.7463 5.7927 5.7927 6.5535 6.5535 8.4440 8.4440 9.3933 9.3933 9.8290 9.8290 10.4716 10.4716 10.9418 10.9418 11.1773 11.1773 11.2418 11.2418 11.6124 11.6124 11.8281 11.8281 12.1120 12.1120 12.3040 12.3040 12.6183 12.6183 12.6923 12.6923 13.1196 13.1196 13.3741 13.3741 13.6073 13.6073 14.0957 14.0957 14.5571 14.5571 14.6875 14.6875 14.8687 14.8687 14.9050 14.9050 15.3126 15.3126 15.3874 15.3874 15.6420 15.6420 15.9492 15.9492 16.3042 16.3042 17.3806 17.3806 17.8324 17.8324 18.1223 18.1223 18.2605 18.2605 18.5747 18.5747 20.5245 20.5245 20.6998 20.6998 22.2416 22.2416 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 3807 PWs) bands (ev): 3.4233 3.4233 3.7230 3.7230 3.7761 3.7761 5.7088 5.7088 5.7879 5.7879 5.8491 5.8491 7.3756 7.3756 8.6399 8.6399 9.2407 9.2407 9.7259 9.7259 10.9083 10.9083 11.0572 11.0572 11.1055 11.1055 11.4408 11.4408 11.7404 11.7404 11.8570 11.8570 11.9005 11.9005 12.1535 12.1535 12.2653 12.2653 12.8978 12.8978 13.1706 13.1706 13.3981 13.3981 13.8415 13.8415 13.9394 13.9394 14.1209 14.1209 14.3215 14.3215 14.4733 14.4733 14.5956 14.5956 14.8566 14.8566 15.0013 15.0013 15.2205 15.2205 15.4733 15.4733 15.6992 15.6992 16.2179 16.2179 17.6212 17.6212 17.8956 17.8956 18.4500 18.4500 19.4848 19.4848 20.6316 20.6316 21.6112 21.6112 22.1462 22.1462 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 0.0000 0.0000 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 = 0.1429 0.2857 0.1396 ( 3804 PWs) bands (ev): 3.4379 3.4379 3.7237 3.7237 3.7818 3.7818 5.7108 5.7108 5.7893 5.7893 5.8494 5.8494 7.2839 7.2839 8.7214 8.7214 9.2218 9.2218 9.7517 9.7517 10.9309 10.9309 11.0545 11.0545 11.1410 11.1410 11.4241 11.4241 11.6157 11.6157 11.7761 11.7761 12.0155 12.0155 12.1940 12.1940 12.3371 12.3371 12.8029 12.8029 13.0457 13.0457 13.3507 13.3507 13.6551 13.6551 13.7670 13.7670 14.0397 14.0397 14.3368 14.3368 14.5640 14.5640 14.7216 14.7216 14.9100 14.9100 15.1337 15.1337 15.2606 15.2606 15.7424 15.7424 15.9208 15.9208 16.2243 16.2243 17.3097 17.3097 18.1102 18.1102 18.7915 18.7915 19.3493 19.3493 20.0651 20.0651 21.5870 21.5870 21.9247 21.9248 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 0.0000 0.0000 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 = 0.1429 0.2857-0.2791 ( 3804 PWs) bands (ev): 3.4523 3.4523 3.7244 3.7244 3.7884 3.7884 5.7128 5.7128 5.7908 5.7908 5.8499 5.8499 7.1941 7.1941 8.8523 8.8523 9.1502 9.1502 9.7816 9.7816 10.8551 10.8551 11.0242 11.0242 11.1959 11.1959 11.5088 11.5088 11.6140 11.6140 11.7477 11.7477 12.0701 12.0701 12.1681 12.1681 12.4288 12.4288 12.7145 12.7145 12.8451 12.8451 13.2742 13.2742 13.4238 13.4238 13.7109 13.7109 14.0477 14.0477 14.4114 14.4114 14.5832 14.5832 14.7897 14.7897 14.8793 14.8793 15.2687 15.2687 15.3705 15.3705 15.8664 15.8664 16.1637 16.1637 16.3832 16.3832 17.2538 17.2538 18.2048 18.2048 18.6056 18.6056 19.3818 19.3818 19.9702 19.9702 20.6467 20.6467 22.6644 22.6645 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 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 3800 PWs) bands (ev): 3.6696 3.6696 3.7583 3.7583 3.7880 3.7880 5.7490 5.7490 5.8173 5.8173 5.9017 5.9017 7.9179 7.9179 9.1750 9.1750 9.2659 9.2659 9.4933 9.4933 10.5854 10.5854 11.0016 11.0016 11.0981 11.0981 11.7819 11.7819 11.8390 11.8390 11.9809 11.9809 12.0545 12.0545 12.2362 12.2362 12.4082 12.4082 12.5817 12.5817 12.8732 12.8732 13.1323 13.1323 13.6090 13.6090 13.6913 13.6913 13.8057 13.8057 14.1230 14.1230 14.3377 14.3377 14.4176 14.4176 14.6741 14.6741 14.9187 14.9187 14.9771 14.9771 15.4155 15.4155 15.6446 15.6446 16.0458 16.0458 16.7239 16.7239 17.4321 17.4321 18.1073 18.1073 20.1709 20.1709 21.2326 21.2326 21.4483 21.4483 21.8071 21.8071 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 0.4261 0.4261 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 = 0.1429 0.4286 0.1396 ( 3803 PWs) bands (ev): 3.6561 3.6561 3.7576 3.7576 3.8097 3.8097 5.7501 5.7501 5.8178 5.8178 5.9060 5.9060 7.9958 7.9958 9.0197 9.0197 9.1811 9.1811 9.6216 9.6216 10.5394 10.5394 11.0922 11.0922 11.2460 11.2460 11.6544 11.6544 11.8030 11.8030 11.9733 11.9733 12.1188 12.1188 12.2469 12.2469 12.3586 12.3586 12.5821 12.5821 12.8019 12.8019 13.0463 13.0463 13.4527 13.4527 13.6476 13.6476 13.8082 13.8082 14.0728 14.0728 14.3583 14.3583 14.4748 14.4748 14.7275 14.7275 14.8916 14.8916 15.0504 15.0504 15.2681 15.2681 15.6675 15.6675 15.8926 15.8926 17.1103 17.1103 18.0485 18.0485 18.4346 18.4346 19.9296 19.9296 20.5840 20.5840 21.2560 21.2561 21.8560 21.8560 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 0.0000 0.0000 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 = 0.1429 0.4286-0.2791 ( 3796 PWs) bands (ev): 3.6454 3.6454 3.7575 3.7575 3.8279 3.8279 5.7512 5.7512 5.8180 5.8180 5.9106 5.9106 8.0961 8.0961 8.8577 8.8577 9.1213 9.1213 9.7161 9.7161 10.5128 10.5128 11.1647 11.1647 11.5078 11.5078 11.5979 11.5979 11.7184 11.7184 11.9009 11.9009 12.0248 12.0248 12.2160 12.2160 12.3103 12.3103 12.5009 12.5009 12.8168 12.8168 13.0937 13.0937 13.4989 13.4989 13.5714 13.5714 13.7487 13.7487 14.0401 14.0401 14.3246 14.3246 14.4330 14.4330 14.7852 14.7852 14.9170 14.9170 15.0354 15.0354 15.2160 15.2160 15.4785 15.4785 15.9236 15.9236 18.0421 18.0421 18.5146 18.5146 18.8494 18.8494 19.2437 19.2437 19.8934 19.8934 20.8418 20.8418 22.0804 22.0805 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 0.0000 0.0000 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 = 0.2857 0.2857-0.0000 ( 3805 PWs) bands (ev): 3.6579 3.6579 3.7323 3.7323 3.7801 3.7801 5.6873 5.6873 5.8297 5.8297 5.8619 5.8619 7.6686 7.6686 8.9674 8.9674 9.1507 9.1507 9.4740 9.4740 11.0062 11.0062 11.3091 11.3091 11.3486 11.3486 11.5730 11.5730 11.8338 11.8338 11.9655 11.9655 12.0273 12.0273 12.0708 12.0708 12.3235 12.3235 12.5654 12.5654 12.8638 12.8638 13.0376 13.0376 13.6553 13.6553 13.9781 13.9781 14.0726 14.0726 14.2233 14.2233 14.3000 14.3000 14.5910 14.5910 14.7633 14.7633 15.0092 15.0092 15.2740 15.2740 15.5989 15.5989 15.7661 15.7661 16.3606 16.3606 17.6655 17.6655 17.7304 17.7304 18.1754 18.1754 18.3620 18.3620 20.4936 20.4936 20.9945 20.9945 22.0769 22.0770 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 0.0000 0.0000 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 = 0.2857 0.2857 0.1396 ( 3814 PWs) bands (ev): 3.6511 3.6511 3.7275 3.7275 3.7984 3.7984 5.6860 5.6860 5.8292 5.8292 5.8622 5.8622 7.6959 7.6959 8.9760 8.9760 9.1879 9.1879 9.5189 9.5189 10.9708 10.9708 11.1700 11.1700 11.2986 11.2986 11.5144 11.5144 11.7538 11.7538 11.9338 11.9338 11.9630 11.9630 12.1895 12.1895 12.3013 12.3013 12.5492 12.5492 12.8365 12.8365 13.1227 13.1227 13.5779 13.5779 13.7605 13.7605 14.0787 14.0787 14.2694 14.2694 14.4122 14.4122 14.6481 14.6481 14.8755 14.8755 15.0915 15.0915 15.3245 15.3245 15.6267 15.6267 15.9134 15.9134 16.3929 16.3929 17.6524 17.6524 17.7676 17.7676 18.0011 18.0011 18.8507 18.8507 20.2144 20.2144 21.1612 21.1612 21.3026 21.3026 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 0.0000 0.0000 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 = 0.2857 0.2857-0.2791 ( 3814 PWs) bands (ev): 3.6451 3.6451 3.7250 3.7250 3.8138 3.8138 5.6845 5.6845 5.8287 5.8287 5.8627 5.8627 7.7232 7.7232 8.9863 8.9863 9.2368 9.2368 9.5679 9.5679 10.7983 10.7983 10.9487 10.9487 11.3900 11.3900 11.5904 11.5904 11.8034 11.8034 11.9212 11.9212 12.0174 12.0174 12.1021 12.1021 12.2824 12.2824 12.4864 12.4864 12.6796 12.6796 13.1559 13.1559 13.5209 13.5209 13.6036 13.6036 14.1202 14.1202 14.3086 14.3086 14.6001 14.6001 14.7041 14.7041 14.9049 14.9049 15.2303 15.2303 15.3343 15.3343 15.5919 15.5919 15.9201 15.9201 16.7209 16.7209 17.5346 17.5346 17.9437 17.9437 18.1620 18.1620 18.9033 18.9033 19.6059 19.6059 20.3076 20.3076 22.3383 22.3383 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 0.4817 0.4817 0.0000 0.0000 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 = 0.2857 0.4286-0.0000 ( 3807 PWs) bands (ev): 3.7286 3.7286 3.7693 3.7693 3.8826 3.8826 5.6738 5.6738 5.8430 5.8430 5.9010 5.9010 8.0418 8.0418 8.8269 8.8269 9.0443 9.0443 9.8410 9.8410 11.0473 11.0473 11.1680 11.1680 11.3369 11.3369 11.5888 11.5888 11.7501 11.7501 11.9464 11.9464 12.0716 12.0716 12.2807 12.2807 12.3602 12.3602 12.5097 12.5097 12.7862 12.7862 13.1254 13.1254 13.5812 13.5812 13.8638 13.8638 13.9846 13.9846 14.1193 14.1193 14.4543 14.4543 14.6034 14.6034 14.9336 14.9336 15.1840 15.1840 15.2986 15.2986 15.4498 15.4498 15.6775 15.6775 16.1894 16.1894 16.6215 16.6215 17.4119 17.4119 17.7116 17.7116 18.7172 18.7172 20.4816 20.4816 20.8703 20.8703 21.1980 21.1980 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 0.9993 0.9993 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 = 0.2857 0.4286 0.1396 ( 3813 PWs) bands (ev): 3.7295 3.7295 3.7559 3.7559 3.8932 3.8932 5.6691 5.6691 5.8375 5.8375 5.9028 5.9028 8.1410 8.1410 8.8861 8.8861 9.0929 9.0929 9.7855 9.7855 10.9234 10.9234 11.0620 11.0620 11.3378 11.3378 11.5104 11.5104 11.7810 11.7810 11.8732 11.8732 11.9918 11.9918 12.2583 12.2583 12.3612 12.3612 12.6446 12.6446 12.8721 12.8721 13.1155 13.1155 13.5442 13.5442 13.8245 13.8245 13.9497 13.9497 14.1881 14.1881 14.3494 14.3494 14.6479 14.6479 14.8670 14.8670 15.1493 15.1493 15.2756 15.2756 15.3649 15.3649 15.6621 15.6621 16.0257 16.0257 17.0348 17.0348 17.7834 17.7834 18.1197 18.1197 18.8682 18.8682 20.1930 20.1930 20.3700 20.3700 21.2015 21.2015 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 0.0000 0.0000 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 = 0.2857 0.4286-0.2791 ( 3816 PWs) bands (ev): 3.7318 3.7318 3.7428 3.7428 3.9021 3.9021 5.6642 5.6642 5.8327 5.8327 5.9041 5.9041 8.2655 8.2655 8.8632 8.8632 9.2717 9.2717 9.6527 9.6527 10.7294 10.7294 11.0383 11.0383 11.2306 11.2306 11.6562 11.6562 11.8004 11.8004 11.8689 11.8689 11.9339 11.9339 12.1192 12.1192 12.3263 12.3263 12.6683 12.6683 12.8594 12.8594 13.2291 13.2291 13.6102 13.6102 13.7362 13.7362 13.8842 13.8842 14.2106 14.2106 14.4513 14.4513 14.6190 14.6190 14.7131 14.7131 15.0943 15.0943 15.2296 15.2296 15.3361 15.3361 15.6328 15.6328 16.0598 16.0598 17.3369 17.3369 18.3155 18.3155 18.5507 18.5507 19.0906 19.0906 19.6149 19.6149 19.9194 19.9194 20.8300 20.8300 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 0.0000 0.0000 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 = 0.4286 0.4286-0.0000 ( 3830 PWs) bands (ev): 3.7092 3.7092 3.7557 3.7557 4.0514 4.0514 5.6170 5.6170 5.8404 5.8404 5.9387 5.9387 8.2181 8.2181 8.6515 8.6515 8.7791 8.7791 10.3520 10.3520 10.9268 10.9268 11.0879 11.0879 11.2784 11.2784 11.4474 11.4474 11.6512 11.6512 11.9829 11.9829 12.1510 12.1510 12.5217 12.5217 12.6896 12.6896 12.7258 12.7258 12.8995 12.8995 13.1318 13.1318 13.5020 13.5020 14.0118 14.0118 14.1355 14.1355 14.2670 14.2670 14.4034 14.4034 14.7382 14.7382 14.9205 14.9205 15.2075 15.2075 15.3383 15.3383 15.5330 15.5330 16.0347 16.0347 16.0879 16.0879 16.4591 16.4591 17.2076 17.2076 17.6484 17.6484 18.0072 18.0072 19.5932 19.5932 20.3940 20.3940 20.4575 20.4575 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 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 = 0.4286 0.4286 0.1396 ( 3820 PWs) bands (ev): 3.7138 3.7138 3.7503 3.7503 4.0471 4.0471 5.6052 5.6052 5.8329 5.8329 5.9338 5.9338 8.2916 8.2916 8.7267 8.7267 8.8837 8.8837 10.3365 10.3365 10.8599 10.8599 10.9473 10.9473 11.2444 11.2444 11.4570 11.4570 11.6029 11.6029 11.7224 11.7224 12.3831 12.3831 12.4983 12.4983 12.6340 12.6340 12.9110 12.9110 13.0578 13.0578 13.2858 13.2858 13.5923 13.5923 13.7448 13.7448 13.9011 13.9011 14.0650 14.0650 14.3170 14.3170 14.5310 14.5310 14.8281 14.8281 15.2856 15.2856 15.3725 15.3725 15.4288 15.4288 15.6208 15.6208 16.3764 16.3764 16.9986 16.9986 17.4190 17.4190 17.7205 17.7205 18.0727 18.0727 19.7842 19.7842 20.3794 20.3794 20.9442 20.9442 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 0.0000 0.0000 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 = 0.4286 0.4286-0.2791 ( 3818 PWs) bands (ev): 3.7190 3.7190 3.7444 3.7444 4.0428 4.0428 5.5935 5.5935 5.8257 5.8257 5.9292 5.9292 8.3688 8.3688 8.8093 8.8093 9.0001 9.0001 10.3062 10.3062 10.7688 10.7688 10.8975 10.8975 10.9653 10.9653 11.5834 11.5834 11.6916 11.6916 11.7961 11.7961 12.2604 12.2604 12.3849 12.3849 12.5602 12.5602 12.8446 12.8446 13.2300 13.2300 13.5143 13.5143 13.6424 13.6424 13.7067 13.7067 13.8158 13.8158 14.0092 14.0092 14.1995 14.1995 14.5973 14.5973 14.7272 14.7272 14.7772 14.7772 15.3280 15.3280 15.4126 15.4126 15.6104 15.6104 16.5055 16.5055 17.2651 17.2651 17.6563 17.6563 17.7708 17.7708 18.2118 18.2118 20.1162 20.1162 20.8979 20.8979 21.0891 21.0891 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 0.0000 0.0000 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 16.7199 ev ! total energy = -456.47926383 Ry Harris-Foulkes estimate = -456.47926383 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 62.36939402 Ry hartree contribution = 45.31099216 Ry xc contribution = -155.73906384 Ry ewald contribution = -408.42046500 Ry smearing contrib. (-TS) = -0.00012117 Ry convergence has been achieved in 10 iterations Writing output data file TlPPt5.save init_run : 2.12s CPU 2.22s WALL ( 1 calls) electrons : 59.71s CPU 60.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.67s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 49.20s CPU 50.07s WALL ( 11 calls) sum_band : 8.73s CPU 8.84s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.78s CPU 1.81s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 690 calls) cegterg : 46.42s CPU 47.27s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.64s WALL ( 330 calls) addusdens : 1.44s CPU 1.45s WALL ( 11 calls) Called by *egterg: h_psi : 24.26s CPU 24.69s WALL ( 1364 calls) s_psi : 3.66s CPU 3.63s WALL ( 1364 calls) g_psi : 0.08s CPU 0.07s WALL ( 1004 calls) cdiaghg : 15.08s CPU 15.04s WALL ( 1304 calls) cegterg:over : 1.87s CPU 2.02s WALL ( 1004 calls) cegterg:upda : 1.30s CPU 1.42s WALL ( 1004 calls) cegterg:last : 0.48s CPU 0.53s WALL ( 330 calls) cdiaghg:chol : 0.95s CPU 0.89s WALL ( 1304 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 1304 calls) cdiaghg:para : 1.01s CPU 1.12s WALL ( 2608 calls) Called by h_psi: h_psi:vloc : 16.70s CPU 17.13s WALL ( 1364 calls) h_psi:vnl : 7.47s CPU 7.46s WALL ( 1364 calls) add_vuspsi : 4.28s CPU 4.27s WALL ( 1364 calls) General routines calbec : 4.44s CPU 4.30s WALL ( 1694 calls) fft : 0.11s CPU 0.12s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 17.58s CPU 18.10s WALL ( 361648 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 8.97s CPU 9.31s WALL ( 362071 calls) PWSCF : 1m 6.38s CPU 1m 9.06s WALL This run was terminated on: 21: 2:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=