Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:20:10 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 55 23 6 3279 873 136 Max 57 24 7 3282 890 145 Sum 1993 829 241 118089 31677 5039 bravais-lattice index = 14 lattice parameter (alat) = 7.5759 a.u. unit-cell volume = 776.6803 (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)= 7.575911 celldm(2)= 1.000000 celldm(3)= 1.786231 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 1.786231 ) 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 0.559838 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Tl 13.00 204.38330 Tl( 1.00) Pt 10.00 195.08400 Pt( 1.00) As 5.00 74.92160 As( 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 0.1399595), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2799190), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1399595), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2799190), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1399595), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2799190), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1399595), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2799190), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1399595), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2799190), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1399595), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2799190), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1399595), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2799190), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1399595), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2799190), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1399595), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2799190), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1399595), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2799190), 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: 118089 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 31677 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 224, 82) NL pseudopotentials 0.37 Mb ( 112, 218) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3281) G-vector shells 0.01 Mb ( 1653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 224, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.55 Mb ( 218, 2, 82) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 67.99692, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 4.4 total cpu time spent up to now is 18.4 secs total energy = -462.71854729 Ry Harris-Foulkes estimate = -462.91095086 Ry estimated scf accuracy < 0.31360026 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.4 total cpu time spent up to now is 23.9 secs total energy = -462.74750963 Ry Harris-Foulkes estimate = -462.87708516 Ry estimated scf accuracy < 0.23177098 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.1 secs total energy = -462.78318189 Ry Harris-Foulkes estimate = -462.84906116 Ry estimated scf accuracy < 0.21209031 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -462.81477844 Ry Harris-Foulkes estimate = -462.82371398 Ry estimated scf accuracy < 0.02986346 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 2.2 total cpu time spent up to now is 37.9 secs total energy = -462.81951233 Ry Harris-Foulkes estimate = -462.81966826 Ry estimated scf accuracy < 0.00050556 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 4.7 total cpu time spent up to now is 47.3 secs total energy = -462.81997894 Ry Harris-Foulkes estimate = -462.82003177 Ry estimated scf accuracy < 0.00010871 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.0 secs total energy = -462.81998990 Ry Harris-Foulkes estimate = -462.81999819 Ry estimated scf accuracy < 0.00001768 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.7 total cpu time spent up to now is 57.5 secs total energy = -462.81999334 Ry Harris-Foulkes estimate = -462.81999460 Ry estimated scf accuracy < 0.00000254 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.6 secs total energy = -462.81999404 Ry Harris-Foulkes estimate = -462.81999454 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.3 total cpu time spent up to now is 69.0 secs total energy = -462.81999430 Ry Harris-Foulkes estimate = -462.81999433 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 75.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3993 PWs) bands (ev): 1.8587 1.8587 3.1472 3.1472 3.2169 3.2169 5.1097 5.1097 5.2076 5.2076 5.2805 5.2805 6.3940 6.3940 7.1305 7.1305 9.1663 9.1663 9.3427 9.3427 10.2023 10.2023 10.2397 10.2397 10.3637 10.3637 10.6502 10.6502 10.8782 10.8782 11.1772 11.1772 11.4449 11.4449 11.5575 11.5575 12.4850 12.4850 13.1412 13.1412 13.2757 13.2757 13.4514 13.4514 13.6437 13.6437 13.9838 13.9838 14.1886 14.1886 14.3851 14.3851 14.5387 14.5387 14.6157 14.6157 14.6593 14.6593 15.0289 15.0289 15.2754 15.2754 15.3207 15.3207 15.4494 15.4494 16.1145 16.1145 16.1175 16.1175 17.8198 17.8198 18.3229 18.3229 20.1048 20.1048 20.2978 20.2978 20.6474 20.6474 21.0130 21.0130 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 0.0167 0.0167 0.0135 0.0135 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 0.1400 ( 3965 PWs) bands (ev): 1.8940 1.8940 3.1482 3.1482 3.2164 3.2164 5.1135 5.1135 5.2022 5.2022 5.2776 5.2776 6.0290 6.0290 7.4712 7.4712 9.1751 9.1751 9.3435 9.3435 9.9453 9.9453 10.3600 10.3600 10.3679 10.3679 10.6560 10.6560 11.0775 11.0775 11.2669 11.2669 11.6608 11.6608 11.7278 11.7278 12.5255 12.5255 12.9799 12.9799 13.2074 13.2074 13.2215 13.2215 13.4172 13.4172 13.5712 13.5712 14.0484 14.0484 14.1671 14.1671 14.2488 14.2488 14.3326 14.3326 14.8181 14.8181 15.0670 15.0670 15.4579 15.4579 15.9959 15.9959 16.0686 16.0686 16.4564 16.4564 16.5716 16.5716 17.2479 17.2479 18.5735 18.5735 19.3620 19.3620 19.5654 19.5654 20.3424 20.3424 20.5211 20.5211 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 0.9904 0.9904 0.3312 0.3312 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2799 ( 3940 PWs) bands (ev): 1.9310 1.9310 3.1491 3.1491 3.2160 3.2160 5.1173 5.1173 5.1941 5.1941 5.2747 5.2747 5.7849 5.7849 7.7123 7.7123 9.1836 9.1836 9.3493 9.3493 9.6860 9.6860 10.3557 10.3557 10.4986 10.4986 10.6623 10.6623 11.2328 11.2328 11.3813 11.3813 12.0839 12.0839 12.1450 12.1450 12.3587 12.3587 12.4741 12.4741 12.9456 12.9456 13.0254 13.0254 13.2581 13.2581 13.5888 13.5888 14.0109 14.0109 14.0348 14.0348 14.0847 14.0847 14.1684 14.1684 14.8700 14.8700 14.9849 14.9849 15.7808 15.7808 16.0281 16.0281 16.0836 16.0836 16.9081 16.9081 17.8420 17.8420 17.9291 17.9291 17.9725 17.9725 18.1339 18.1339 19.1365 19.1365 19.6441 19.6441 20.4810 20.4810 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 0.9069 0.9069 0.1412 0.1412 0.0000 0.0000 0.0000 0.0000 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 ( 3960 PWs) bands (ev): 1.9656 1.9656 3.1685 3.1685 3.2267 3.2267 5.1509 5.1509 5.2438 5.2438 5.2853 5.2853 6.5156 6.5156 7.3599 7.3599 9.0866 9.0866 9.3137 9.3137 10.2914 10.2914 10.3842 10.3842 10.5283 10.5283 10.7668 10.7668 10.9557 10.9557 11.1062 11.1062 11.4627 11.4627 11.5271 11.5271 12.3815 12.3815 12.9789 12.9789 13.2123 13.2123 13.3884 13.3884 13.4530 13.4530 13.8811 13.8811 14.0493 14.0493 14.2287 14.2287 14.3205 14.3205 14.4514 14.4514 14.5762 14.5762 14.7456 14.7456 14.9202 14.9202 15.1261 15.1261 15.1667 15.1667 15.7628 15.7628 16.8090 16.8090 17.4661 17.4661 18.7372 18.7372 19.3279 19.3279 19.7161 19.7161 20.8786 20.8786 21.5178 21.5178 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 0.1400 ( 3953 PWs) bands (ev): 1.9953 1.9953 3.1695 3.1695 3.2266 3.2266 5.1546 5.1546 5.2422 5.2422 5.2833 5.2833 6.2125 6.2125 7.6477 7.6477 9.0788 9.0788 9.3141 9.3141 10.1327 10.1327 10.4604 10.4604 10.4977 10.4977 10.7794 10.7794 11.1151 11.1151 11.2289 11.2289 11.5607 11.5607 11.6823 11.6823 12.3665 12.3665 12.7437 12.7437 12.8873 12.8873 13.2410 13.2410 13.4780 13.4780 13.6688 13.6688 13.7855 13.7855 14.1004 14.1004 14.2580 14.2580 14.4595 14.4595 14.5935 14.5935 14.9665 14.9665 15.1537 15.1537 15.4018 15.4018 15.6871 15.6871 15.8052 15.8052 17.2750 17.2750 17.3714 17.3714 18.1015 18.1015 18.8792 18.8792 19.8882 19.8882 20.3701 20.3701 21.5036 21.5036 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 0.1429-0.2799 ( 3928 PWs) bands (ev): 2.0260 2.0260 3.1705 3.1705 3.2266 3.2266 5.1583 5.1583 5.2402 5.2402 5.2815 5.2815 5.9934 5.9934 7.8750 7.8750 9.0484 9.0484 9.3116 9.3116 9.9428 9.9428 10.4776 10.4776 10.5940 10.5940 10.7736 10.7736 11.2690 11.2690 11.3599 11.3599 11.7502 11.7502 12.0459 12.0459 12.1266 12.1266 12.4463 12.4463 12.6576 12.6576 13.0031 13.0031 13.2730 13.2730 13.5840 13.5840 13.8134 13.8134 14.0924 14.0924 14.2549 14.2549 14.4579 14.4579 14.6395 14.6395 14.9479 14.9479 15.3986 15.3986 15.6092 15.6092 15.6820 15.6820 16.5887 16.5887 16.9841 16.9841 17.2319 17.2319 18.3781 18.3781 18.7490 18.7490 19.3863 19.3863 19.7119 19.7119 21.3691 21.3692 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 ( 3972 PWs) bands (ev): 2.2213 2.2213 3.2135 3.2135 3.2490 3.2490 5.2288 5.2288 5.2939 5.2939 5.3357 5.3357 6.8980 6.8980 7.9854 7.9854 8.9451 8.9451 9.3672 9.3672 10.2467 10.2467 10.5645 10.5645 10.6794 10.6794 10.9576 10.9576 11.0794 11.0794 11.3687 11.3687 11.5444 11.5444 11.5987 11.5987 11.9089 11.9089 12.5092 12.5092 12.9169 12.9169 13.0259 13.0259 13.3203 13.3203 13.5843 13.5843 13.7088 13.7088 13.8125 13.8125 13.9900 13.9900 14.0877 14.0877 14.2502 14.2502 14.3772 14.3772 14.5581 14.5581 14.7612 14.7612 15.0759 15.0759 15.3681 15.3681 16.7023 16.7023 17.5538 17.5538 17.8270 17.8270 19.0458 19.0458 19.9413 19.9413 21.3139 21.3139 21.5384 21.5384 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 0.1400 ( 3954 PWs) bands (ev): 2.2377 2.2377 3.2144 3.2144 3.2502 3.2502 5.2322 5.2322 5.2950 5.2950 5.3364 5.3364 6.7615 6.7615 8.1083 8.1083 8.8488 8.8488 9.3601 9.3601 10.4169 10.4169 10.6047 10.6047 10.7243 10.7243 10.8551 10.8551 11.1168 11.1168 11.3393 11.3393 11.6196 11.6196 11.6753 11.6753 12.0472 12.0472 12.2570 12.2570 12.6010 12.6010 13.1077 13.1077 13.2061 13.2061 13.3645 13.3645 13.5895 13.5895 13.8482 13.8482 13.9332 13.9332 14.1487 14.1487 14.2876 14.2876 14.5827 14.5827 14.7078 14.7078 14.9975 14.9975 15.1607 15.1607 15.4224 15.4224 16.4058 16.4058 17.8264 17.8264 18.2525 18.2525 18.7019 18.7019 19.9403 19.9403 20.9794 20.9794 21.4667 21.4667 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 0.2857-0.2799 ( 3948 PWs) bands (ev): 2.2544 2.2544 3.2153 3.2153 3.2515 3.2515 5.2355 5.2355 5.2963 5.2963 5.3372 5.3372 6.6376 6.6376 8.2888 8.2888 8.6830 8.6830 9.3536 9.3536 10.4376 10.4376 10.7849 10.7849 10.8034 10.8034 10.8718 10.8718 11.0614 11.0614 11.3152 11.3152 11.6561 11.6561 11.8267 11.8267 11.9549 11.9549 12.1798 12.1798 12.5207 12.5207 12.9170 12.9170 13.0650 13.0650 13.1843 13.1843 13.5980 13.5980 13.8155 13.8155 13.8966 13.8966 14.2355 14.2355 14.3061 14.3061 14.6977 14.6977 14.9732 14.9732 15.0679 15.0679 15.2095 15.2095 15.5427 15.5427 16.3515 16.3515 17.6281 17.6281 18.7838 18.7838 19.0051 19.0051 19.3770 19.3770 20.3970 20.3970 21.7767 21.7767 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 ( 3930 PWs) bands (ev): 2.4444 2.4444 3.2430 3.2430 3.2709 3.2709 5.2774 5.2774 5.3106 5.3106 5.4056 5.4056 7.4644 7.4644 8.7166 8.7166 8.9389 8.9389 9.3478 9.3478 9.4670 9.4670 10.5409 10.5409 10.6690 10.6690 11.2956 11.2956 11.3627 11.3627 11.5702 11.5702 11.7071 11.7071 11.8199 11.8199 11.9518 11.9518 12.1954 12.1954 12.5718 12.5718 12.7314 12.7314 13.0393 13.0393 13.0876 13.0876 13.2296 13.2296 13.2963 13.2963 13.8143 13.8143 13.8898 13.8898 13.9828 13.9828 14.1572 14.1572 14.2082 14.2082 14.8756 14.8756 15.0882 15.0882 15.2250 15.2250 16.0494 16.0494 16.7604 16.7604 18.4898 18.4898 18.9539 18.9539 20.7677 20.7677 20.8947 20.8947 21.9048 21.9048 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 0.6697 0.6697 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 0.1400 ( 3951 PWs) bands (ev): 2.4501 2.4501 3.2436 3.2436 3.2741 3.2741 5.2796 5.2796 5.3137 5.3137 5.4095 5.4095 7.5339 7.5339 8.4478 8.4478 8.7626 8.7626 9.4226 9.4226 9.7005 9.7005 10.7153 10.7153 10.8149 10.8149 11.2462 11.2462 11.3616 11.3616 11.6226 11.6226 11.6738 11.6738 11.7973 11.7973 11.8781 11.8781 12.2277 12.2277 12.4349 12.4349 12.6925 12.6925 12.9232 12.9232 13.0574 13.0574 13.1383 13.1383 13.2641 13.2641 13.6608 13.6608 13.8793 13.8793 14.1223 14.1223 14.1854 14.1854 14.3036 14.3036 14.6893 14.6893 14.9232 14.9232 15.2680 15.2680 16.4421 16.4421 17.3127 17.3127 18.7011 18.7011 18.9661 18.9661 20.1421 20.1421 20.8261 20.8261 22.1305 22.1305 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 0.4286-0.2799 ( 3954 PWs) bands (ev): 2.4558 2.4558 3.2441 3.2441 3.2774 3.2774 5.2818 5.2818 5.3166 5.3166 5.4137 5.4137 7.6150 7.6150 8.3291 8.3291 8.5210 8.5210 9.3999 9.3999 10.0065 10.0065 10.8339 10.8339 11.0934 11.0934 11.2320 11.2320 11.3243 11.3243 11.5006 11.5006 11.6066 11.6066 11.6319 11.6319 11.8760 11.8760 12.2358 12.2358 12.4261 12.4261 12.6785 12.6785 12.8246 12.8246 13.0329 13.0329 13.1365 13.1365 13.2808 13.2808 13.5526 13.5526 13.8363 13.8363 14.2008 14.2008 14.2599 14.2599 14.3854 14.3854 14.5155 14.5155 14.6017 14.6017 15.3068 15.3068 17.1824 17.1824 17.9809 17.9809 18.3513 18.3513 19.2650 19.2650 19.4395 19.4395 20.6622 20.6622 22.2526 22.2526 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 ( 3941 PWs) bands (ev): 2.0679 2.0679 3.1810 3.1810 3.2365 3.2365 5.1765 5.1765 5.2617 5.2617 5.2997 5.2997 6.6403 6.6403 7.5783 7.5783 8.9509 8.9509 9.3161 9.3161 10.3737 10.3737 10.4783 10.4783 10.6308 10.6308 10.9445 10.9445 11.0629 11.0629 11.1165 11.1165 11.4166 11.4166 11.6040 11.6040 12.1547 12.1547 12.8061 12.8061 13.0845 13.0845 13.3159 13.3159 13.4612 13.4612 13.6969 13.6969 13.8432 13.8432 14.0471 14.0471 14.1519 14.1519 14.2395 14.2395 14.5524 14.5524 14.6341 14.6341 14.7429 14.7429 15.0149 15.0149 15.2394 15.2394 15.6926 15.6926 16.7730 16.7730 17.4186 17.4186 18.9719 18.9719 19.1121 19.1121 19.9246 19.9246 20.4493 20.4493 20.8993 20.8993 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 0.1400 ( 3964 PWs) bands (ev): 2.0922 2.0922 3.1818 3.1818 3.2368 3.2368 5.1794 5.1794 5.2613 5.2613 5.2985 5.2985 6.3970 6.3970 7.8211 7.8211 8.9482 8.9482 9.3212 9.3212 10.2661 10.2661 10.4976 10.4976 10.6819 10.6819 10.8792 10.8792 11.1129 11.1129 11.2463 11.2463 11.4977 11.4977 11.7287 11.7287 12.0420 12.0420 12.6339 12.6339 12.8704 12.8704 13.1391 13.1391 13.3492 13.3492 13.5770 13.5770 13.7558 13.7558 14.1110 14.1110 14.1705 14.1705 14.2512 14.2512 14.6765 14.6765 14.7178 14.7178 14.8817 14.8817 15.1746 15.1746 15.5859 15.5859 15.9702 15.9702 17.0199 17.0199 17.3819 17.3819 18.4308 18.4308 18.5370 18.5370 19.3734 19.3734 20.8725 20.8725 21.3919 21.3919 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 0.9985 0.9985 0.0000 0.0000 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 0.1429-0.2799 ( 3950 PWs) bands (ev): 2.1171 2.1171 3.1827 3.1827 3.2371 3.2371 5.1820 5.1820 5.2610 5.2610 5.2977 5.2977 6.2100 6.2100 8.0352 8.0352 8.9189 8.9189 9.3250 9.3250 10.1054 10.1054 10.5420 10.5420 10.7631 10.7631 10.8170 10.8170 11.1750 11.1750 11.3884 11.3884 11.6527 11.6527 11.8456 11.8456 12.1658 12.1658 12.2070 12.2070 12.6319 12.6319 12.8618 12.8618 13.0929 13.0929 13.5271 13.5271 13.9986 13.9986 14.1327 14.1327 14.2808 14.2808 14.3065 14.3065 14.6775 14.6775 14.8267 14.8267 15.0140 15.0140 15.2974 15.2974 15.6391 15.6391 16.7201 16.7201 17.1241 17.1241 17.4614 17.4614 17.6383 17.6383 17.8644 17.8644 19.9028 19.9028 19.9589 19.9589 21.7658 21.7658 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 ( 3969 PWs) bands (ev): 2.3117 2.3117 3.2109 3.2109 3.2549 3.2549 5.2270 5.2270 5.2934 5.2934 5.3457 5.3457 7.0061 7.0061 8.1748 8.1748 8.8016 8.8016 9.2070 9.2070 10.4914 10.4914 10.6504 10.6504 10.7150 10.7150 11.0090 11.0090 11.2994 11.2994 11.4272 11.4272 11.4583 11.4583 11.6897 11.6897 11.8119 11.8119 12.3995 12.3995 12.6785 12.6785 12.9101 12.9101 13.3232 13.3232 13.4180 13.4180 13.5693 13.5693 13.7504 13.7504 13.8946 13.8946 14.0243 14.0243 14.2728 14.2728 14.4271 14.4271 14.6127 14.6127 14.8484 14.8484 15.0876 15.0876 15.5379 15.5379 16.8690 16.8690 17.2171 17.2171 17.7894 17.7894 18.7630 18.7630 20.1116 20.1116 21.0435 21.0435 21.5525 21.5527 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 0.1400 ( 3958 PWs) bands (ev): 2.3238 2.3238 3.2115 3.2115 3.2562 3.2562 5.2286 5.2286 5.2944 5.2944 5.3459 5.3459 6.9218 6.9218 8.2669 8.2669 8.7593 8.7593 9.2370 9.2370 10.5432 10.5432 10.6346 10.6346 10.7332 10.7332 10.9981 10.9981 11.1873 11.1873 11.3401 11.3401 11.5638 11.5638 11.7283 11.7283 11.8766 11.8766 12.3176 12.3176 12.5636 12.5636 12.8455 12.8455 13.1419 13.1419 13.2688 13.2688 13.4910 13.4910 13.7649 13.7649 13.9892 13.9892 14.1430 14.1430 14.3171 14.3171 14.5481 14.5481 14.6693 14.6693 15.1194 15.1194 15.2808 15.2808 15.5802 15.5802 16.6121 16.6121 17.4352 17.4352 18.0287 18.0287 18.7286 18.7286 19.4499 19.4499 20.8923 20.8923 21.2690 21.2690 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 0.2857-0.2799 ( 3940 PWs) bands (ev): 2.3361 2.3361 3.2120 3.2120 3.2577 3.2577 5.2301 5.2301 5.2954 5.2954 5.3463 5.3463 6.8402 6.8402 8.4295 8.4295 8.6427 8.6427 9.2699 9.2699 10.4763 10.4763 10.6255 10.6255 10.7746 10.7746 11.0699 11.0699 11.1854 11.1854 11.3090 11.3090 11.6125 11.6125 11.7153 11.7153 11.9552 11.9552 12.2408 12.2408 12.3637 12.3637 12.7621 12.7621 12.9242 12.9242 13.2260 13.2260 13.4857 13.4857 13.8437 13.8437 14.0210 14.0210 14.2092 14.2092 14.2809 14.2809 14.6690 14.6690 14.7848 14.7848 15.2386 15.2386 15.5504 15.5504 15.7442 15.7442 16.5622 16.5622 17.5679 17.5679 17.9126 17.9126 18.6225 18.6225 19.3248 19.3248 19.9198 19.9198 22.1181 22.1181 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 ( 3957 PWs) bands (ev): 2.5232 2.5232 3.2382 3.2382 3.2648 3.2648 5.2568 5.2568 5.3182 5.3182 5.3921 5.3921 7.5127 7.5127 8.7534 8.7534 8.8024 8.8024 8.9727 8.9727 10.1603 10.1603 10.5955 10.5955 10.7066 10.7066 11.3244 11.3244 11.4015 11.4015 11.5367 11.5367 11.5982 11.5982 11.7674 11.7674 11.9180 11.9180 12.1163 12.1163 12.3998 12.3998 12.6385 12.6385 13.1053 13.1053 13.1682 13.1682 13.2743 13.2743 13.5852 13.5852 13.7853 13.7853 13.8634 13.8634 14.1054 14.1054 14.3474 14.3474 14.3921 14.3921 14.7971 14.7971 15.0068 15.0068 15.4052 15.4052 16.0706 16.0706 16.7833 16.7833 17.4273 17.4273 19.3810 19.3810 20.6106 20.6106 20.9491 20.9491 21.2763 21.2763 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 0.2999 0.2999 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 0.1400 ( 3955 PWs) bands (ev): 2.5262 2.5262 3.2383 3.2383 3.2675 3.2675 5.2574 5.2574 5.3182 5.3182 5.3958 5.3958 7.6011 7.6011 8.5382 8.5382 8.7311 8.7311 9.1204 9.1204 10.1313 10.1313 10.7021 10.7021 10.8274 10.8274 11.2211 11.2211 11.3642 11.3642 11.5107 11.5107 11.6605 11.6605 11.7873 11.7873 11.8736 11.8736 12.1072 12.1072 12.3315 12.3315 12.5621 12.5621 12.9686 12.9686 13.1315 13.1315 13.2660 13.2660 13.5326 13.5326 13.7993 13.7993 13.9105 13.9105 14.1679 14.1679 14.3188 14.3188 14.4691 14.4691 14.6667 14.6667 15.0406 15.0406 15.2646 15.2646 16.4705 16.4705 17.3546 17.3546 17.7206 17.7206 19.2548 19.2548 19.8807 19.8807 20.6060 20.6060 21.1399 21.1399 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 0.4286-0.2799 ( 3962 PWs) bands (ev): 2.5292 2.5292 3.2384 3.2384 3.2702 3.2702 5.2578 5.2578 5.3181 5.3181 5.3995 5.3995 7.7232 7.7232 8.3449 8.3449 8.6654 8.6654 9.2129 9.2129 10.1217 10.1217 10.7794 10.7794 11.0714 11.0714 11.1648 11.1648 11.2788 11.2788 11.4463 11.4463 11.5679 11.5679 11.7643 11.7643 11.8408 11.8408 12.0309 12.0309 12.3368 12.3368 12.5975 12.5975 12.9954 12.9954 13.0791 13.0791 13.2204 13.2204 13.5005 13.5005 13.7650 13.7650 13.8743 13.8743 14.2234 14.2234 14.3606 14.3606 14.4450 14.4450 14.6198 14.6198 14.8729 14.8729 15.2793 15.2793 17.4706 17.4706 17.7766 17.7766 18.0947 18.0947 18.5530 18.5530 19.2071 19.2071 20.0996 20.0996 21.3007 21.3007 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 ( 3960 PWs) bands (ev): 2.5249 2.5249 3.2137 3.2137 3.2584 3.2584 5.2064 5.2064 5.3293 5.3293 5.3572 5.3572 7.2860 7.2860 8.5567 8.5567 8.6939 8.6939 8.9331 8.9331 10.5923 10.5923 10.8923 10.8923 10.9224 10.9224 11.1336 11.1336 11.4139 11.4139 11.5053 11.5053 11.5598 11.5598 11.6229 11.6229 11.8667 11.8667 12.0837 12.0837 12.4085 12.4085 12.5653 12.5653 13.1631 13.1631 13.4341 13.4341 13.5156 13.5156 13.6613 13.6613 13.7450 13.7450 14.0166 14.0166 14.1712 14.1712 14.4235 14.4235 14.6548 14.6548 14.9638 14.9638 15.1525 15.1525 15.6665 15.6665 16.9577 16.9577 17.0872 17.0872 17.3943 17.3943 17.6929 17.6929 19.6913 19.6913 20.3220 20.3220 21.5427 21.5427 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 0.1400 ( 3968 PWs) bands (ev): 2.5287 2.5287 3.2133 3.2133 3.2598 3.2598 5.2049 5.2049 5.3281 5.3281 5.3575 5.3575 7.3244 7.3244 8.5205 8.5205 8.7486 8.7486 8.9740 8.9740 10.5689 10.5689 10.7410 10.7410 10.8930 10.8930 11.0755 11.0755 11.3191 11.3191 11.4768 11.4768 11.5057 11.5057 11.7317 11.7317 11.8526 11.8526 12.0706 12.0706 12.3692 12.3692 12.6458 12.6458 13.0891 13.0891 13.2342 13.2342 13.5233 13.5233 13.6987 13.6987 13.8601 13.8601 14.0675 14.0675 14.2977 14.2977 14.5006 14.5006 14.7102 14.7102 15.0163 15.0163 15.2748 15.2748 15.7610 15.7610 16.9685 16.9685 17.0385 17.0385 17.2836 17.2836 18.1260 18.1260 19.6429 19.6429 20.3868 20.3868 20.6037 20.6037 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 0.2857-0.2799 ( 3972 PWs) bands (ev): 2.5325 2.5325 3.2129 3.2129 3.2612 3.2612 5.2032 5.2032 5.3269 5.3269 5.3579 5.3579 7.3639 7.3639 8.4950 8.4950 8.8014 8.8014 9.0175 9.0175 10.4023 10.4023 10.5677 10.5677 10.9453 10.9453 11.1469 11.1469 11.3561 11.3561 11.4741 11.4741 11.5745 11.5745 11.6425 11.6425 11.8414 11.8414 12.0026 12.0026 12.2119 12.2119 12.6618 12.6618 13.0275 13.0275 13.1097 13.1097 13.5552 13.5552 13.7259 13.7259 14.0387 14.0387 14.1217 14.1217 14.3290 14.3290 14.6364 14.6364 14.7382 14.7382 15.0250 15.0250 15.3086 15.3086 16.0696 16.0696 16.8693 16.8693 17.2219 17.2219 17.4240 17.4240 18.2644 18.2644 18.8989 18.8989 19.5129 19.5129 21.5275 21.5275 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 0.3159 0.3159 0.0000 0.0000 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 ( 3971 PWs) bands (ev): 2.7065 2.7065 3.2262 3.2262 3.2507 3.2507 5.1917 5.1917 5.3406 5.3406 5.3908 5.3908 7.6469 7.6469 8.3988 8.3988 8.5523 8.5523 9.3696 9.3696 10.6287 10.6287 10.7503 10.7503 10.8937 10.8937 11.1309 11.1309 11.3095 11.3095 11.5031 11.5031 11.6172 11.6172 11.8218 11.8218 11.9021 11.9021 12.0520 12.0520 12.3143 12.3143 12.6526 12.6526 13.1064 13.1064 13.3058 13.3058 13.4316 13.4316 13.5735 13.5735 13.9019 13.9019 14.0283 14.0283 14.3172 14.3172 14.5697 14.5697 14.6817 14.6817 14.8538 14.8538 15.0562 15.0562 15.5268 15.5268 15.9906 15.9906 16.7645 16.7645 16.9877 16.9877 17.9105 17.9105 19.6980 19.6980 20.1317 20.1317 20.4892 20.4892 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 0.9935 0.9935 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 0.1400 ( 3960 PWs) bands (ev): 2.7062 2.7062 3.2247 3.2247 3.2515 3.2515 5.1873 5.1873 5.3357 5.3357 5.3919 5.3919 7.7576 7.7576 8.4345 8.4345 8.5877 8.5877 9.3092 9.3092 10.5019 10.5019 10.6536 10.6536 10.9065 10.9065 11.0899 11.0899 11.3266 11.3266 11.4099 11.4099 11.5299 11.5299 11.8048 11.8048 11.8999 11.8999 12.1843 12.1843 12.4018 12.4018 12.6445 12.6445 13.0412 13.0412 13.2797 13.2797 13.4081 13.4081 13.6581 13.6581 13.7950 13.7950 14.0689 14.0689 14.2738 14.2738 14.5515 14.5515 14.6681 14.6681 14.7574 14.7574 15.0431 15.0431 15.3932 15.3932 16.4027 16.4027 17.0725 17.0725 17.4250 17.4250 18.0545 18.0545 19.4094 19.4094 19.6589 19.6589 20.5397 20.5397 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 0.4286-0.2799 ( 3966 PWs) bands (ev): 2.7059 2.7059 3.2234 3.2234 3.2522 3.2522 5.1827 5.1827 5.3314 5.3314 5.3926 5.3926 7.9116 7.9116 8.3492 8.3492 8.7575 8.7575 9.1883 9.1883 10.3109 10.3109 10.6581 10.6581 10.8186 10.8186 11.1873 11.1873 11.3527 11.3527 11.4078 11.4078 11.4672 11.4672 11.6771 11.6771 11.8704 11.8704 12.2154 12.2154 12.3781 12.3781 12.7385 12.7385 13.1108 13.1108 13.2169 13.2169 13.3493 13.3493 13.6610 13.6610 13.8983 13.8983 14.0459 14.0459 14.1440 14.1440 14.5241 14.5241 14.6229 14.6229 14.7306 14.7306 15.0032 15.0032 15.4117 15.4117 16.7235 16.7235 17.6046 17.6046 17.8744 17.8744 18.3126 18.3126 18.8788 18.8788 19.1230 19.1230 20.0757 20.0757 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 ( 3986 PWs) bands (ev): 2.8572 2.8572 3.2188 3.2188 3.2389 3.2389 5.1407 5.1407 5.3390 5.3390 5.4213 5.4213 7.8473 7.8473 8.2090 8.2090 8.2682 8.2682 9.9135 9.9135 10.5134 10.5134 10.6552 10.6552 10.8357 10.8357 10.9859 10.9859 11.1936 11.1936 11.5449 11.5449 11.7225 11.7225 12.0426 12.0426 12.2113 12.2113 12.2526 12.2526 12.4191 12.4191 12.6836 12.6836 13.0349 13.0349 13.4740 13.4740 13.5778 13.5778 13.6923 13.6923 13.8537 13.8537 14.1540 14.1540 14.2830 14.2830 14.5914 14.5914 14.7291 14.7291 14.9395 14.9395 15.3956 15.3956 15.4474 15.4474 15.7844 15.7844 16.5594 16.5594 16.9244 16.9244 17.2441 17.2441 18.7326 18.7326 19.6108 19.6108 19.6625 19.6625 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 0.1400 ( 3981 PWs) bands (ev): 2.8603 2.8603 3.2140 3.2140 3.2366 3.2366 5.1310 5.1310 5.3324 5.3324 5.4169 5.4169 7.9345 7.9345 8.2597 8.2597 8.3537 8.3537 9.9007 9.9007 10.4331 10.4331 10.5392 10.5392 10.8391 10.8391 11.0143 11.0143 11.1383 11.1383 11.2548 11.2548 11.9072 11.9072 12.0377 12.0377 12.1567 12.1567 12.4387 12.4387 12.5870 12.5870 12.8097 12.8097 13.1057 13.1057 13.1807 13.1807 13.3764 13.3764 13.5214 13.5214 13.7836 13.7836 13.9702 13.9702 14.2275 14.2275 14.6769 14.6769 14.7466 14.7466 14.8034 14.8034 15.0268 15.0268 15.7030 15.7030 16.3187 16.3187 16.7432 16.7432 16.9964 16.9964 17.3050 17.3050 18.9441 18.9441 19.6055 19.6055 20.1673 20.1673 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 0.4286-0.2799 ( 3974 PWs) bands (ev): 2.8635 2.8635 3.2093 3.2093 3.2341 3.2341 5.1213 5.1213 5.3261 5.3261 5.4129 5.4129 8.0301 8.0301 8.3101 8.3101 8.4477 8.4477 9.8788 9.8788 10.3380 10.3380 10.5007 10.5007 10.5950 10.5950 11.1239 11.1239 11.2069 11.2069 11.3134 11.3134 11.7811 11.7811 11.9395 11.9395 12.1093 12.1093 12.3735 12.3735 12.7089 12.7089 12.9974 12.9974 13.1453 13.1453 13.1552 13.1552 13.3122 13.3122 13.4994 13.4994 13.6936 13.6936 14.0322 14.0322 14.1477 14.1477 14.2361 14.2361 14.7188 14.7188 14.7851 14.7851 14.9440 14.9440 15.8179 15.8179 16.6008 16.6008 16.9004 16.9004 17.0900 17.0900 17.4395 17.4395 19.3851 19.3851 20.1148 20.1148 20.2893 20.2893 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 0.0000 0.0000 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 16.0591 ev ! total energy = -462.81999433 Ry Harris-Foulkes estimate = -462.81999433 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 55.60311785 Ry hartree contribution = 47.40010180 Ry xc contribution = -162.81785557 Ry ewald contribution = -403.00523014 Ry smearing contrib. (-TS) = -0.00012826 Ry convergence has been achieved in 11 iterations Writing output data file TlAsPt5.save init_run : 2.26s CPU 2.37s WALL ( 1 calls) electrons : 69.49s CPU 70.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.87s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.06s CPU 59.05s WALL ( 12 calls) sum_band : 9.84s CPU 9.93s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.07s WALL ( 12 calls) newd : 1.55s CPU 1.60s WALL ( 12 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 750 calls) cegterg : 55.59s CPU 56.37s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.54s WALL ( 360 calls) addusdens : 1.19s CPU 1.20s WALL ( 12 calls) Called by *egterg: h_psi : 31.64s CPU 32.21s WALL ( 1406 calls) s_psi : 3.49s CPU 3.49s WALL ( 1406 calls) g_psi : 0.06s CPU 0.07s WALL ( 1016 calls) cdiaghg : 15.96s CPU 16.17s WALL ( 1346 calls) cegterg:over : 2.27s CPU 2.30s WALL ( 1016 calls) cegterg:upda : 1.68s CPU 1.60s WALL ( 1016 calls) cegterg:last : 0.70s CPU 0.64s WALL ( 372 calls) cdiaghg:chol : 1.02s CPU 0.98s WALL ( 1346 calls) cdiaghg:inve : 0.62s CPU 0.67s WALL ( 1346 calls) cdiaghg:para : 1.13s CPU 1.20s WALL ( 2692 calls) Called by h_psi: h_psi:vloc : 24.02s CPU 24.66s WALL ( 1406 calls) h_psi:vnl : 7.48s CPU 7.44s WALL ( 1406 calls) add_vuspsi : 4.15s CPU 4.10s WALL ( 1406 calls) General routines calbec : 4.39s CPU 4.49s WALL ( 1766 calls) fft : 0.13s CPU 0.14s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 25.68s CPU 26.32s WALL ( 397484 calls) interpolate : 0.06s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 10.40s CPU 10.72s WALL ( 397946 calls) PWSCF : 1m15.86s CPU 1m18.53s WALL This run was terminated on: 13:21:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=