Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6:34 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 54 20 6 3212 734 118 Max 57 21 7 3215 763 123 Sum 1961 749 221 115665 26995 4313 bravais-lattice index = 14 lattice parameter (alat) = 7.5532 a.u. unit-cell volume = 760.6096 (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 = 41.0000 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)= 7.553235 celldm(2)= 1.000000 celldm(3)= 1.765074 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 1.765074 ) 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 0.566549 ) PseudoPot. # 1 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 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) In 13.00 114.81800 In( 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 0.1416371), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2832743), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1416371), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2832743), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1416371), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2832743), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1416371), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2832743), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1416371), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2832743), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1416371), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2832743), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1416371), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2832743), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1416371), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2832743), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1416371), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2832743), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1416371), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2832743), 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: 115665 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 26995 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 196, 82) NL pseudopotentials 0.33 Mb ( 98, 218) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3214) G-vector shells 0.01 Mb ( 1490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 196, 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 67.99597, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 3.23E-04, avg # of iterations = 4.2 total cpu time spent up to now is 16.3 secs total energy = -486.47368536 Ry Harris-Foulkes estimate = -486.70455439 Ry estimated scf accuracy < 0.36521684 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.9 total cpu time spent up to now is 21.5 secs total energy = -486.41299367 Ry Harris-Foulkes estimate = -486.70928602 Ry estimated scf accuracy < 0.63074462 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 3.3 total cpu time spent up to now is 26.9 secs total energy = -486.52852283 Ry Harris-Foulkes estimate = -486.69368691 Ry estimated scf accuracy < 0.60736659 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 30.9 secs total energy = -486.59896812 Ry Harris-Foulkes estimate = -486.60082474 Ry estimated scf accuracy < 0.00399769 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.88E-06, avg # of iterations = 7.0 total cpu time spent up to now is 40.3 secs total energy = -486.60194968 Ry Harris-Foulkes estimate = -486.60269848 Ry estimated scf accuracy < 0.00159795 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 2.7 total cpu time spent up to now is 45.2 secs total energy = -486.60225535 Ry Harris-Foulkes estimate = -486.60244778 Ry estimated scf accuracy < 0.00045774 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 49.5 secs total energy = -486.60233364 Ry Harris-Foulkes estimate = -486.60233742 Ry estimated scf accuracy < 0.00000813 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 57.1 secs total energy = -486.60234016 Ry Harris-Foulkes estimate = -486.60234095 Ry estimated scf accuracy < 0.00000210 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.0 secs total energy = -486.60234040 Ry Harris-Foulkes estimate = -486.60234046 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 3.4 total cpu time spent up to now is 67.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3395 PWs) bands (ev): 1.0460 1.0460 1.0776 1.0776 1.7294 1.7294 1.8585 1.8585 1.9058 1.9058 1.9119 1.9119 6.9485 6.9485 7.0288 7.0288 9.0160 9.0160 9.1975 9.1975 10.1218 10.1218 10.1855 10.1855 10.2384 10.2384 10.6045 10.6045 10.6126 10.6126 10.8050 10.8050 11.2903 11.2903 11.3023 11.3023 12.5222 12.5222 13.0384 13.0384 13.2580 13.2580 13.2852 13.2852 13.6400 13.6400 13.8474 13.8474 14.1478 14.1478 14.2726 14.2726 14.5623 14.5623 14.6440 14.6440 14.6846 14.6846 15.0580 15.0580 15.2385 15.2385 15.3868 15.3868 15.4163 15.4163 16.1385 16.1385 16.1473 16.1473 18.3231 18.3231 18.5925 18.5925 20.1443 20.1443 20.6553 20.6553 21.0237 21.0237 21.0400 21.0400 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 0.7528 0.7528 0.6151 0.6151 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 0.1416 ( 3379 PWs) bands (ev): 1.0463 1.0463 1.0775 1.0775 1.7637 1.7637 1.8592 1.8592 1.9052 1.9052 1.9115 1.9115 6.3250 6.3250 7.6203 7.6203 8.9986 8.9986 9.1747 9.1747 9.8704 9.8704 10.2587 10.2587 10.2937 10.2937 10.5792 10.5792 10.8407 10.8407 10.9929 10.9929 11.4821 11.4821 11.5544 11.5544 12.5748 12.5748 12.7884 12.7884 13.0697 13.0697 13.1690 13.1690 13.3934 13.3934 13.4624 13.4624 13.9353 13.9353 14.0596 14.0596 14.2706 14.2706 14.2963 14.2963 14.8201 14.8201 15.0422 15.0422 15.5172 15.5172 16.0490 16.0490 16.1039 16.1039 16.4320 16.4320 16.6849 16.6849 17.5887 17.5887 18.9271 18.9271 19.3454 19.3454 19.7837 19.7837 20.5515 20.5515 21.0265 21.0265 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 0.9995 0.9995 0.9750 0.9750 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2833 ( 3364 PWs) bands (ev): 1.0467 1.0467 1.0774 1.0774 1.7997 1.7997 1.8599 1.8599 1.9042 1.9042 1.9112 1.9112 6.0359 6.0359 7.9058 7.9058 8.9818 8.9818 9.1578 9.1578 9.6013 9.6013 10.2825 10.2825 10.4261 10.4261 10.5506 10.5506 10.9958 10.9958 11.3065 11.3065 11.7297 11.7297 12.1124 12.1124 12.2681 12.2681 12.3945 12.3945 12.7332 12.7332 13.1136 13.1136 13.1181 13.1181 13.4377 13.4377 13.8061 13.8061 14.0096 14.0096 14.0526 14.0526 14.1545 14.1545 14.8593 14.8593 14.9717 14.9717 15.8623 15.8623 16.0821 16.0821 16.1136 16.1136 17.1811 17.1811 17.8656 17.8656 17.9203 17.9203 18.2310 18.2310 18.2522 18.2522 19.1908 19.1908 20.5268 20.5268 20.6068 20.6068 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 0.9948 0.9948 0.9501 0.9501 0.0000 0.0000 0.0000 0.0000 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 ( 3387 PWs) bands (ev): 1.0559 1.0559 1.0815 1.0815 1.8357 1.8357 1.8730 1.8730 1.9130 1.9130 1.9157 1.9157 7.0581 7.0581 7.2575 7.2575 8.9704 8.9704 9.1752 9.1752 10.2085 10.2085 10.3232 10.3232 10.4085 10.4085 10.6677 10.6677 10.7175 10.7175 10.8207 10.8207 11.3161 11.3161 11.3320 11.3320 12.3522 12.3522 12.8602 12.8602 13.1427 13.1427 13.3829 13.3829 13.3999 13.3999 13.8044 13.8044 14.0349 14.0349 14.1757 14.1757 14.3080 14.3080 14.4407 14.4407 14.5535 14.5535 14.7698 14.7698 14.9228 14.9228 15.1376 15.1376 15.1797 15.1797 15.8018 15.8018 16.8163 16.8163 18.0200 18.0200 18.9502 18.9502 19.4136 19.4136 19.8424 19.8424 21.0179 21.0179 21.5706 21.5706 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 0.1416 ( 3367 PWs) bands (ev): 1.0562 1.0562 1.0812 1.0812 1.8560 1.8560 1.8737 1.8737 1.9129 1.9129 1.9246 1.9246 6.5372 6.5372 7.7702 7.7702 8.9393 8.9393 9.1554 9.1554 10.0512 10.0512 10.3840 10.3840 10.3984 10.3984 10.6998 10.6998 10.8527 10.8527 11.0058 11.0058 11.4194 11.4194 11.5581 11.5581 12.3257 12.3257 12.6499 12.6499 12.7337 12.7337 13.1817 13.1817 13.4218 13.4218 13.5934 13.5934 13.7494 13.7494 14.0003 14.0003 14.2192 14.2192 14.4493 14.4493 14.5884 14.5884 14.9541 14.9541 15.1793 15.1793 15.4456 15.4456 15.7299 15.7299 15.8876 15.8876 17.3732 17.3732 17.7181 17.7181 18.2384 18.2384 19.1043 19.1043 20.0276 20.0276 20.6383 20.6383 21.6639 21.6639 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 0.1429-0.2833 ( 3352 PWs) bands (ev): 1.0564 1.0564 1.0809 1.0809 1.8707 1.8707 1.8744 1.8744 1.9128 1.9128 1.9400 1.9400 6.2734 6.2734 8.0704 8.0704 8.8736 8.8736 9.1306 9.1306 9.8479 9.8479 10.4030 10.4030 10.5206 10.5206 10.6639 10.6639 11.0600 11.0600 11.2428 11.2428 11.5976 11.5976 11.8530 11.8530 12.0674 12.0674 12.4055 12.4055 12.5197 12.5197 12.8950 12.8950 13.1620 13.1620 13.4810 13.4810 13.7180 13.7180 14.0674 14.0674 14.2089 14.2089 14.4410 14.4410 14.6312 14.6312 14.9301 14.9301 15.4192 15.4192 15.6601 15.6601 15.7372 15.7372 16.8383 16.8383 17.0428 17.0428 17.4280 17.4280 18.4762 18.4762 18.8556 18.8556 19.4599 19.4599 20.4682 20.4682 21.4605 21.4605 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 ( 3383 PWs) bands (ev): 1.0762 1.0762 1.0914 1.0914 1.8976 1.8976 1.9178 1.9178 1.9350 1.9350 2.1003 2.1003 7.3571 7.3571 7.8855 7.8855 8.9454 8.9454 9.2283 9.2283 10.0974 10.0974 10.4316 10.4316 10.6464 10.6464 10.8418 10.8418 11.0171 11.0171 11.1903 11.1903 11.4299 11.4299 11.4746 11.4746 11.8542 11.8542 12.4910 12.4910 12.8139 12.8139 12.9686 12.9686 13.2879 13.2879 13.5534 13.5534 13.6931 13.6931 13.8031 13.8031 13.9079 13.9079 14.0744 14.0744 14.2304 14.2304 14.4072 14.4072 14.5481 14.5481 14.7689 14.7689 15.0723 15.0723 15.4097 15.4097 17.1308 17.1308 17.6268 17.6268 17.8284 17.8284 19.2003 19.2003 20.1125 20.1125 21.4934 21.4934 21.7551 21.7551 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 0.1416 ( 3375 PWs) bands (ev): 1.0765 1.0765 1.0905 1.0905 1.8966 1.8966 1.9121 1.9121 1.9348 1.9348 2.1273 2.1273 7.1239 7.1239 8.1179 8.1179 8.8452 8.8452 9.2092 9.2092 10.2912 10.2912 10.5069 10.5069 10.6429 10.6429 10.7625 10.7625 11.0351 11.0351 11.1809 11.1809 11.5208 11.5208 11.5966 11.5966 11.9737 11.9737 12.1840 12.1840 12.4887 12.4887 13.0574 13.0574 13.1215 13.1215 13.3215 13.3215 13.5406 13.5406 13.7919 13.7919 13.9281 13.9281 14.1221 14.1221 14.2682 14.2682 14.6055 14.6055 14.6913 14.6913 15.0434 15.0434 15.2087 15.2087 15.4292 15.4292 16.5697 16.5697 18.2224 18.2224 18.3296 18.3296 18.8871 18.8871 20.1192 20.1192 21.0815 21.0815 21.6773 21.6773 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 0.2857-0.2833 ( 3372 PWs) bands (ev): 1.0767 1.0767 1.0897 1.0897 1.8947 1.8947 1.9086 1.9086 1.9348 1.9348 2.1532 2.1532 6.9519 6.9519 8.4662 8.4662 8.5697 8.5697 9.1902 9.1902 10.3316 10.3316 10.7155 10.7155 10.7294 10.7294 10.7765 10.7765 10.9839 10.9839 11.1481 11.1481 11.5643 11.5643 11.6869 11.6869 11.9640 11.9640 12.1048 12.1048 12.3972 12.3972 12.8142 12.8142 12.9398 12.9398 13.0956 13.0956 13.5377 13.5377 13.7941 13.7941 13.8765 13.8765 14.2466 14.2466 14.2870 14.2870 14.7208 14.7208 15.0095 15.0095 15.0430 15.0430 15.2094 15.2094 15.6466 15.6466 16.4283 16.4283 17.8953 17.8953 19.1112 19.1112 19.4597 19.4597 19.5656 19.5656 20.3734 20.3734 21.7418 21.7418 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 ( 3382 PWs) bands (ev): 1.0881 1.0881 1.1028 1.1028 1.9079 1.9079 1.9243 1.9243 1.9640 1.9640 2.3252 2.3252 7.7533 7.7533 8.6309 8.6309 9.0384 9.0384 9.2958 9.2958 9.4344 9.4344 10.4259 10.4259 10.6206 10.6206 11.2309 11.2309 11.2843 11.2843 11.4956 11.4956 11.5767 11.5767 11.7670 11.7670 11.8925 11.8925 12.1627 12.1627 12.5173 12.5173 12.6104 12.6104 12.9705 12.9705 13.0536 13.0536 13.2088 13.2088 13.2828 13.2828 13.8013 13.8013 13.9072 13.9072 13.9382 13.9382 14.1830 14.1830 14.1952 14.1952 14.8814 14.8814 15.0697 15.0697 15.2777 15.2777 16.2050 16.2050 16.8715 16.8715 18.5233 18.5233 19.1301 19.1301 20.9507 20.9507 21.3530 21.3530 21.9929 21.9929 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 0.0225 0.0225 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 0.1416 ( 3383 PWs) bands (ev): 1.0881 1.0881 1.1019 1.1019 1.9052 1.9052 1.9224 1.9224 1.9633 1.9633 2.3435 2.3435 7.8356 7.8356 8.3359 8.3359 9.0054 9.0054 9.2880 9.2880 9.6469 9.6469 10.6220 10.6220 10.7486 10.7486 11.1721 11.1721 11.3004 11.3004 11.5319 11.5319 11.6059 11.6059 11.7127 11.7127 11.8321 11.8321 12.1293 12.1293 12.3491 12.3491 12.6165 12.6165 12.8635 12.8635 13.0026 13.0026 13.0852 13.0852 13.2271 13.2271 13.6136 13.6136 13.8333 13.8333 14.1225 14.1225 14.1892 14.1892 14.3212 14.3212 14.6990 14.6990 14.9657 14.9657 15.2983 15.2983 16.4982 16.4982 17.6720 17.6720 18.8683 18.8683 19.0750 19.0750 20.5070 20.5070 21.0010 21.0010 22.1613 22.1613 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 0.4286-0.2833 ( 3370 PWs) bands (ev): 1.0881 1.0881 1.1011 1.1011 1.9020 1.9020 1.9213 1.9213 1.9628 1.9628 2.3615 2.3615 7.9062 7.9062 8.2115 8.2115 8.8180 8.8180 9.2554 9.2554 9.9637 9.9637 10.7633 10.7633 11.0129 11.0129 11.1544 11.1544 11.2495 11.2495 11.3919 11.3919 11.5378 11.5378 11.5754 11.5754 11.8138 11.8138 12.1402 12.1402 12.3342 12.3342 12.5736 12.5736 12.7837 12.7837 12.9657 12.9657 13.0226 13.0226 13.2450 13.2450 13.5299 13.5299 13.7604 13.7604 14.2089 14.2089 14.2528 14.2528 14.3940 14.3940 14.5084 14.5084 14.6159 14.6159 15.4017 15.4017 17.2291 17.2291 18.4005 18.4005 18.8989 18.8989 19.4263 19.4263 19.5816 19.5816 20.6853 20.6853 22.1214 22.1214 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 ( 3377 PWs) bands (ev): 1.0620 1.0620 1.0856 1.0856 1.8834 1.8834 1.9085 1.9085 1.9150 1.9150 1.9521 1.9521 7.1530 7.1530 7.4754 7.4754 8.8936 8.8936 9.1611 9.1611 10.2881 10.2881 10.4114 10.4114 10.5079 10.5079 10.7733 10.7733 10.8868 10.8868 10.9110 10.9110 11.2932 11.2932 11.4064 11.4064 12.1075 12.1075 12.7692 12.7692 13.0073 13.0073 13.2500 13.2500 13.4463 13.4463 13.6537 13.6537 13.8045 13.8045 14.0382 14.0382 14.1263 14.1263 14.2176 14.2176 14.5782 14.5782 14.6506 14.6506 14.6749 14.6749 15.0235 15.0235 15.2036 15.2036 15.7630 15.7630 16.7926 16.7926 17.9938 17.9938 19.0367 19.0367 19.3054 19.3054 19.9785 19.9785 20.5068 20.5068 21.0850 21.0850 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 0.1416 ( 3379 PWs) bands (ev): 1.0622 1.0622 1.0850 1.0850 1.8838 1.8838 1.9005 1.9005 1.9146 1.9146 1.9855 1.9855 6.7379 6.7379 7.9088 7.9088 8.8501 8.8501 9.1665 9.1665 10.1831 10.1831 10.4127 10.4127 10.5831 10.5831 10.7952 10.7952 10.8690 10.8690 11.0624 11.0624 11.3874 11.3874 11.5733 11.5733 11.9991 11.9991 12.5147 12.5147 12.8125 12.8125 13.0622 13.0622 13.3034 13.3034 13.5004 13.5004 13.7052 13.7052 14.0885 14.0885 14.1363 14.1363 14.2143 14.2143 14.6362 14.6362 14.6963 14.6963 14.8948 14.8948 15.2121 15.2121 15.6517 15.6517 16.0486 16.0486 17.0633 17.0633 17.8244 17.8244 18.4642 18.4642 18.7545 18.7545 19.5164 19.5164 21.0764 21.0764 21.6463 21.6464 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 0.9996 0.9996 0.0000 0.0000 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 0.1429-0.2833 ( 3366 PWs) bands (ev): 1.0625 1.0625 1.0845 1.0845 1.8842 1.8842 1.8965 1.8965 1.9146 1.9146 2.0151 2.0151 6.5060 6.5060 8.2300 8.2300 8.7389 8.7389 9.1693 9.1693 10.0120 10.0120 10.4603 10.4603 10.6941 10.6941 10.7192 10.7192 11.0176 11.0176 11.2383 11.2383 11.5284 11.5284 11.6657 11.6657 12.0345 12.0345 12.1613 12.1613 12.5439 12.5439 12.7611 12.7611 13.0314 13.0314 13.4218 13.4218 13.9172 13.9172 14.0809 14.0809 14.2684 14.2684 14.3193 14.3193 14.6623 14.6623 14.7679 14.7679 15.0064 15.0064 15.3438 15.3438 15.7184 15.7184 17.0270 17.0270 17.2359 17.2359 17.5302 17.5302 17.7565 17.7565 17.9335 17.9335 20.0362 20.0362 20.6090 20.6090 21.8950 21.8950 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 ( 3375 PWs) bands (ev): 1.0755 1.0755 1.0941 1.0941 1.8972 1.8972 1.9205 1.9205 1.9378 1.9378 2.1920 2.1920 7.4080 7.4080 8.0746 8.0746 8.8783 8.8783 9.0557 9.0557 10.3813 10.3813 10.4856 10.4856 10.6740 10.6740 10.8731 10.8731 11.2313 11.2313 11.2878 11.2878 11.3595 11.3595 11.5475 11.5475 11.7782 11.7782 12.3618 12.3618 12.6165 12.6165 12.8484 12.8484 13.2865 13.2865 13.3849 13.3849 13.5533 13.5533 13.6854 13.6854 13.8696 13.8696 14.0070 14.0070 14.2794 14.2794 14.3973 14.3973 14.5965 14.5965 14.8278 14.8278 15.0874 15.0874 15.6046 15.6046 17.1657 17.1657 17.3260 17.3260 17.8469 17.8469 18.9317 18.9317 20.2447 20.2447 21.1589 21.1589 21.6571 21.6571 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 0.1416 ( 3369 PWs) bands (ev): 1.0756 1.0756 1.0932 1.0932 1.8961 1.8961 1.9172 1.9172 1.9366 1.9366 2.2134 2.2134 7.2804 7.2804 8.2165 8.2165 8.8210 8.8210 9.0903 9.0903 10.4352 10.4352 10.5451 10.5451 10.6372 10.6372 10.8896 10.8896 11.0920 11.0920 11.2100 11.2100 11.4635 11.4635 11.6118 11.6118 11.8255 11.8255 12.2471 12.2471 12.5003 12.5003 12.7800 12.7800 13.0881 13.0881 13.2396 13.2396 13.4229 13.4229 13.7129 13.7129 13.9341 13.9341 14.1382 14.1382 14.2865 14.2865 14.5588 14.5588 14.6554 14.6554 15.1043 15.1043 15.3620 15.3620 15.6204 15.6204 16.7560 16.7560 17.4904 17.4904 18.4495 18.4495 18.8441 18.8441 19.5423 19.5423 21.0948 21.0948 21.5166 21.5166 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 0.2857-0.2833 ( 3374 PWs) bands (ev): 1.0757 1.0757 1.0923 1.0923 1.8946 1.8946 1.9144 1.9144 1.9360 1.9360 2.2343 2.2343 7.1682 7.1682 8.4508 8.4508 8.6535 8.6535 9.1255 9.1255 10.3755 10.3755 10.5896 10.5896 10.6998 10.6998 10.9633 10.9633 11.0555 11.0555 11.1568 11.1568 11.5087 11.5087 11.6039 11.6039 11.9086 11.9086 12.1766 12.1766 12.2734 12.2734 12.6726 12.6726 12.8582 12.8582 13.2042 13.2042 13.3865 13.3865 13.7877 13.7877 13.9586 13.9586 14.1969 14.1969 14.2799 14.2799 14.6808 14.6808 14.7973 14.7973 15.2814 15.2814 15.5312 15.5312 15.8300 15.8300 16.6387 16.6387 17.7198 17.7198 18.1297 18.1297 18.8134 18.8134 19.8108 19.8108 19.9845 19.9845 22.1970 22.1970 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 ( 3383 PWs) bands (ev): 1.0867 1.0867 1.0997 1.0997 1.9018 1.9018 1.9275 1.9275 1.9606 1.9606 2.4065 2.4065 7.7730 7.7730 8.6379 8.6379 8.8276 8.8276 9.0938 9.0938 10.0657 10.0657 10.4780 10.4780 10.6265 10.6265 11.2190 11.2190 11.3212 11.3212 11.4537 11.4537 11.5584 11.5584 11.6865 11.6865 11.8825 11.8825 12.0695 12.0695 12.3345 12.3345 12.5586 12.5586 13.0633 13.0633 13.1188 13.1188 13.2280 13.2280 13.5624 13.5624 13.7079 13.7079 13.8523 13.8523 14.1310 14.1310 14.3513 14.3513 14.3759 14.3759 14.8532 14.8532 14.9346 14.9346 15.4480 15.4480 16.2026 16.2026 16.8897 16.8897 17.4781 17.4781 19.6650 19.6650 20.6993 20.6993 21.0171 21.0171 21.5845 21.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0268 0.0268 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 0.1416 ( 3378 PWs) bands (ev): 1.0866 1.0866 1.0988 1.0988 1.8992 1.8992 1.9267 1.9267 1.9596 1.9596 2.4200 2.4200 7.8817 7.8817 8.4484 8.4484 8.9086 8.9086 9.0474 9.0474 10.0457 10.0457 10.6167 10.6167 10.7347 10.7347 11.1283 11.1283 11.2714 11.2714 11.4422 11.4422 11.5825 11.5825 11.7260 11.7260 11.8386 11.8386 12.0344 12.0344 12.2735 12.2735 12.4577 12.4577 12.9249 12.9249 13.0766 13.0766 13.2002 13.2002 13.4823 13.4823 13.7606 13.7606 13.8631 13.8631 14.1653 14.1653 14.3228 14.3228 14.4606 14.4606 14.6863 14.6863 15.0489 15.0489 15.2941 15.2941 16.5262 16.5262 17.6075 17.6075 17.8866 17.8866 19.4518 19.4518 20.1621 20.1621 20.7503 20.7503 21.1780 21.1780 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 0.4286-0.2833 ( 3374 PWs) bands (ev): 1.0865 1.0865 1.0979 1.0979 1.8965 1.8965 1.9261 1.9261 1.9589 1.9589 2.4333 2.4333 8.0973 8.0973 8.2045 8.2045 8.8800 8.8800 9.0637 9.0637 10.0531 10.0531 10.7021 10.7021 10.9810 10.9810 11.0778 11.0778 11.1633 11.1633 11.3871 11.3871 11.4930 11.4930 11.7072 11.7072 11.7929 11.7929 11.9374 11.9374 12.3051 12.3051 12.4734 12.4734 12.9044 12.9044 13.0351 13.0351 13.1305 13.1305 13.4639 13.4639 13.7085 13.7085 13.8356 13.8356 14.2162 14.2162 14.3661 14.3661 14.4255 14.4255 14.6242 14.6242 14.8629 14.8629 15.3561 15.3561 17.4860 17.4860 17.9069 17.9069 18.5672 18.5672 19.0639 19.0639 19.3281 19.3281 20.0131 20.0131 21.3363 21.3363 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 ( 3377 PWs) bands (ev): 1.0767 1.0767 1.0961 1.0961 1.8892 1.8892 1.9341 1.9341 1.9443 1.9443 2.4098 2.4098 7.5475 7.5475 8.5756 8.5756 8.7303 8.7303 8.8676 8.8676 10.4763 10.4763 10.7578 10.7578 10.8473 10.8473 11.0171 11.0171 11.2533 11.2533 11.3736 11.3736 11.4760 11.4760 11.6050 11.6050 11.8641 11.8641 12.0069 12.0069 12.3675 12.3675 12.5152 12.5152 13.1231 13.1231 13.3967 13.3967 13.4968 13.4968 13.6031 13.6031 13.6936 13.6936 13.9587 13.9587 14.1819 14.1819 14.3974 14.3974 14.6395 14.6395 14.8752 14.8752 15.1510 15.1510 15.7492 15.7492 16.9544 16.9544 17.1435 17.1435 17.6784 17.6784 17.9678 17.9678 19.7299 19.7299 20.2808 20.2808 21.7848 21.7848 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 0.1416 ( 3360 PWs) bands (ev): 1.0767 1.0767 1.0951 1.0951 1.8880 1.8880 1.9314 1.9314 1.9444 1.9444 2.4208 2.4208 7.6406 7.6406 8.4447 8.4447 8.7697 8.7697 8.9486 8.9486 10.4763 10.4763 10.6376 10.6376 10.8289 10.8289 10.9706 10.9706 11.1652 11.1652 11.2962 11.2962 11.4272 11.4272 11.6737 11.6737 11.8696 11.8696 11.9881 11.9881 12.3192 12.3192 12.5922 12.5922 13.0497 13.0497 13.1984 13.1984 13.4683 13.4683 13.6347 13.6347 13.7911 13.7911 14.0086 14.0086 14.2957 14.2957 14.4865 14.4865 14.6928 14.6928 14.9516 14.9516 15.3549 15.3549 15.8128 15.8128 17.0277 17.0277 17.1539 17.1539 17.3144 17.3144 18.4960 18.4960 19.8858 19.8858 20.4666 20.4666 20.7547 20.7547 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 0.2857-0.2833 ( 3376 PWs) bands (ev): 1.0767 1.0767 1.0942 1.0942 1.8867 1.8867 1.9289 1.9289 1.9445 1.9445 2.4317 2.4317 7.7665 7.7665 8.3030 8.3030 8.8142 8.8142 9.0099 9.0099 10.3451 10.3451 10.4926 10.4926 10.8607 10.8607 11.0438 11.0438 11.1589 11.1589 11.3743 11.3743 11.4582 11.4582 11.5528 11.5528 11.8736 11.8736 11.9159 11.9159 12.1392 12.1392 12.5835 12.5835 12.9740 12.9740 13.0761 13.0761 13.5088 13.5088 13.6527 13.6527 13.9810 13.9810 14.0650 14.0650 14.3259 14.3259 14.6291 14.6291 14.7538 14.7538 14.9863 14.9863 15.3434 15.3434 16.1476 16.1476 16.9153 16.9153 17.2883 17.2883 17.4626 17.4626 18.4458 18.4458 19.5247 19.5247 19.6291 19.6291 21.5215 21.5215 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 0.6098 0.6098 0.0000 0.0000 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 ( 3363 PWs) bands (ev): 1.0816 1.0816 1.0927 1.0927 1.8822 1.8822 1.9360 1.9360 1.9605 1.9605 2.5971 2.5971 7.8163 7.8163 8.3158 8.3158 8.8414 8.8414 9.2699 9.2699 10.5015 10.5015 10.6439 10.6439 10.7170 10.7170 11.0300 11.0300 11.2160 11.2160 11.4476 11.4476 11.5696 11.5696 11.7767 11.7767 11.9057 11.9057 11.9845 11.9845 12.2506 12.2506 12.5798 12.5798 13.0665 13.0665 13.2662 13.2662 13.3924 13.3924 13.5206 13.5206 13.8399 13.8399 13.9568 13.9568 14.3164 14.3164 14.5586 14.5586 14.6917 14.6917 14.7862 14.7862 15.0316 15.0316 15.5756 15.5756 16.0396 16.0396 16.8399 16.8399 17.0299 17.0299 18.2089 18.2089 19.6075 19.6075 20.1634 20.1634 21.0094 21.0094 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 0.9998 0.9998 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 0.1416 ( 3363 PWs) bands (ev): 1.0815 1.0815 1.0918 1.0918 1.8806 1.8806 1.9351 1.9351 1.9599 1.9599 2.6019 2.6019 7.9471 7.9471 8.3995 8.3995 8.7622 8.7622 9.2321 9.2321 10.3908 10.3908 10.5320 10.5320 10.8018 10.8018 11.0092 11.0092 11.2436 11.2436 11.3263 11.3263 11.4398 11.4398 11.7626 11.7626 11.8474 11.8474 12.1475 12.1475 12.3359 12.3359 12.5683 12.5683 13.0044 13.0044 13.2291 13.2291 13.3487 13.3487 13.6101 13.6101 13.7367 13.7367 14.0029 14.0029 14.2380 14.2380 14.5453 14.5453 14.6353 14.6353 14.7191 14.7191 15.0853 15.0853 15.3978 15.3978 16.4615 16.4615 17.1312 17.1312 17.5262 17.5262 18.3522 18.3522 19.4004 19.4004 20.0348 20.0348 20.6083 20.6083 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 0.4286-0.2833 ( 3372 PWs) bands (ev): 1.0814 1.0814 1.0908 1.0908 1.8790 1.8790 1.9343 1.9343 1.9594 1.9594 2.6067 2.6067 8.1429 8.1429 8.5223 8.5223 8.5844 8.5844 9.1865 9.1865 10.2008 10.2008 10.5585 10.5585 10.7500 10.7500 11.1166 11.1166 11.2640 11.2640 11.3071 11.3071 11.3957 11.3957 11.6347 11.6347 11.7931 11.7931 12.1308 12.1308 12.3213 12.3213 12.6380 12.6380 13.0625 13.0625 13.1614 13.1614 13.2900 13.2900 13.6349 13.6349 13.8367 13.8367 13.9845 13.9845 14.1408 14.1408 14.4659 14.4659 14.5927 14.5927 14.6888 14.6888 15.0577 15.0577 15.4263 15.4263 16.7644 16.7644 17.6649 17.6649 17.9375 17.9375 18.7652 18.7652 19.0932 19.0932 19.3023 19.3023 20.1623 20.1623 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 ( 3383 PWs) bands (ev): 1.0755 1.0755 1.0875 1.0875 1.8650 1.8650 1.9370 1.9370 1.9704 1.9704 2.7588 2.7588 7.9167 7.9167 8.1052 8.1052 8.6779 8.6779 9.8056 9.8056 10.3509 10.3509 10.5237 10.5237 10.6578 10.6578 10.8961 10.8961 11.1127 11.1127 11.5336 11.5336 11.7625 11.7625 11.9500 11.9500 12.1276 12.1276 12.1851 12.1851 12.3383 12.3383 12.6503 12.6503 12.9872 12.9872 13.3933 13.3933 13.5492 13.5492 13.6687 13.6687 13.7552 13.7552 14.0931 14.0931 14.2276 14.2276 14.4822 14.4822 14.7557 14.7557 14.9230 14.9230 15.3251 15.3251 15.4885 15.4885 15.8485 15.8485 16.5911 16.5911 17.0071 17.0071 17.3640 17.3640 18.6996 18.6996 19.6953 19.6953 20.1840 20.1840 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 0.1416 ( 3369 PWs) bands (ev): 1.0756 1.0756 1.0864 1.0864 1.8639 1.8639 1.9362 1.9362 1.9700 1.9700 2.7591 2.7591 7.9973 7.9973 8.1472 8.1472 8.7223 8.7223 9.8033 9.8033 10.3191 10.3191 10.3956 10.3956 10.7481 10.7481 10.9059 10.9059 11.0784 11.0784 11.1844 11.1844 11.8387 11.8387 11.9905 11.9905 12.0912 12.0912 12.3651 12.3651 12.5192 12.5192 12.7848 12.7848 13.0572 13.0572 13.1219 13.1219 13.3099 13.3099 13.4984 13.4984 13.6977 13.6977 13.9227 13.9227 14.1338 14.1338 14.5067 14.5067 14.7483 14.7483 14.7996 14.7996 15.0293 15.0293 15.7712 15.7712 16.3733 16.3733 16.7633 16.7633 17.0760 17.0760 17.4636 17.4636 18.9750 18.9750 20.0472 20.0472 20.2186 20.2186 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 0.4286-0.2833 ( 3358 PWs) bands (ev): 1.0756 1.0756 1.0853 1.0853 1.8627 1.8627 1.9354 1.9354 1.9697 1.9697 2.7594 2.7594 8.0844 8.0844 8.1963 8.1963 8.7625 8.7625 9.8065 9.8065 10.2219 10.2219 10.4219 10.4219 10.5059 10.5059 11.0145 11.0145 11.1345 11.1345 11.2461 11.2461 11.7186 11.7186 11.9774 11.9774 12.0009 12.0009 12.2467 12.2467 12.6299 12.6299 12.8818 12.8818 13.0790 13.0790 13.1040 13.1040 13.2651 13.2651 13.4764 13.4764 13.6323 13.6323 14.0166 14.0166 14.0949 14.0949 14.1608 14.1608 14.5047 14.5047 14.7608 14.7608 15.0407 15.0407 15.9062 15.9062 16.6335 16.6335 16.9362 16.9362 17.1413 17.1413 17.6540 17.6540 19.5275 19.5275 20.3106 20.3106 20.6266 20.6266 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 16.1537 ev ! total energy = -486.60234046 Ry Harris-Foulkes estimate = -486.60234047 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 40.46888710 Ry hartree contribution = 55.67393536 Ry xc contribution = -176.86159202 Ry ewald contribution = -405.88351131 Ry smearing contrib. (-TS) = -0.00005958 Ry convergence has been achieved in 10 iterations Writing output data file InAsPt5.save init_run : 1.96s CPU 2.09s WALL ( 1 calls) electrons : 61.67s CPU 62.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.58s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 52.32s CPU 53.21s WALL ( 11 calls) sum_band : 7.93s CPU 8.03s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.40s CPU 1.45s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 690 calls) cegterg : 50.23s CPU 51.02s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.31s WALL ( 330 calls) addusdens : 1.08s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 24.71s CPU 25.41s WALL ( 1464 calls) s_psi : 3.22s CPU 3.27s WALL ( 1464 calls) g_psi : 0.06s CPU 0.06s WALL ( 1104 calls) cdiaghg : 17.81s CPU 17.98s WALL ( 1404 calls) cegterg:over : 2.22s CPU 2.15s WALL ( 1104 calls) cegterg:upda : 1.54s CPU 1.47s WALL ( 1104 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 338 calls) cdiaghg:chol : 1.04s CPU 1.08s WALL ( 1404 calls) cdiaghg:inve : 0.69s CPU 0.76s WALL ( 1404 calls) cdiaghg:para : 1.20s CPU 1.40s WALL ( 2808 calls) Called by h_psi: h_psi:vloc : 17.79s CPU 18.42s WALL ( 1464 calls) h_psi:vnl : 6.85s CPU 6.90s WALL ( 1464 calls) add_vuspsi : 3.95s CPU 3.90s WALL ( 1464 calls) General routines calbec : 3.87s CPU 3.94s WALL ( 1794 calls) fft : 0.12s CPU 0.14s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 18.25s CPU 19.07s WALL ( 379932 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 9.58s CPU 10.05s WALL ( 380355 calls) PWSCF : 1m 7.57s CPU 1m10.15s WALL This run was terminated on: 13: 7:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=