Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 52 22 6 3080 840 132 Max 53 23 7 3091 867 139 Sum 1893 797 241 111043 30725 4895 bravais-lattice index = 14 lattice parameter (alat) = 7.4191 a.u. unit-cell volume = 729.5631 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 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)= 7.419064 celldm(2)= 1.000000 celldm(3)= 1.786551 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 1.786551 ) 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 0.559738 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ag 11.00 107.86820 Ag( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1399344), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2798688), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1399344), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2798688), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1399344), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2798688), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1399344), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2798688), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1399344), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2798688), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1399344), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2798688), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1399344), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2798688), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1399344), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2798688), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1399344), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2798688), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1399344), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2798688), 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: 111043 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 30725 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 214, 80) NL pseudopotentials 0.39 Mb ( 107, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3082) G-vector shells 0.01 Mb ( 1485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 214, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.58 Mb ( 238, 2, 80) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 65.99858, renormalised to 66.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.5 secs total energy = -424.04846995 Ry Harris-Foulkes estimate = -424.43356542 Ry estimated scf accuracy < 0.54833951 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 3.4 total cpu time spent up to now is 23.2 secs total energy = -423.64232037 Ry Harris-Foulkes estimate = -424.62017918 Ry estimated scf accuracy < 3.03884422 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 3.3 total cpu time spent up to now is 29.8 secs total energy = -424.16949621 Ry Harris-Foulkes estimate = -424.43741448 Ry estimated scf accuracy < 0.98405639 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.3 total cpu time spent up to now is 34.5 secs total energy = -424.26256436 Ry Harris-Foulkes estimate = -424.31124914 Ry estimated scf accuracy < 0.14902501 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -424.28407502 Ry Harris-Foulkes estimate = -424.29167179 Ry estimated scf accuracy < 0.03585720 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 1.8 total cpu time spent up to now is 43.2 secs total energy = -424.28598924 Ry Harris-Foulkes estimate = -424.28808899 Ry estimated scf accuracy < 0.00728878 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.6 total cpu time spent up to now is 49.4 secs total energy = -424.28751657 Ry Harris-Foulkes estimate = -424.28756784 Ry estimated scf accuracy < 0.00011111 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 4.0 total cpu time spent up to now is 58.0 secs total energy = -424.28766764 Ry Harris-Foulkes estimate = -424.28768706 Ry estimated scf accuracy < 0.00003800 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 63.1 secs total energy = -424.28767115 Ry Harris-Foulkes estimate = -424.28767674 Ry estimated scf accuracy < 0.00001401 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.8 total cpu time spent up to now is 69.1 secs total energy = -424.28767293 Ry Harris-Foulkes estimate = -424.28767604 Ry estimated scf accuracy < 0.00000607 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 74.3 secs total energy = -424.28767425 Ry Harris-Foulkes estimate = -424.28767449 Ry estimated scf accuracy < 0.00000090 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.8 total cpu time spent up to now is 78.6 secs total energy = -424.28767430 Ry Harris-Foulkes estimate = -424.28767434 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 85.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3817 PWs) bands (ev): 2.0140 2.0140 6.7174 6.7174 8.2534 8.2534 8.7244 8.7244 8.9786 8.9786 9.4989 9.4989 9.5228 9.5228 9.5635 9.5635 9.7855 9.7855 10.1834 10.1834 10.1915 10.1915 10.2491 10.2491 10.2517 10.2517 10.8712 10.8712 11.8968 11.8968 12.3186 12.3186 12.6212 12.6212 12.6499 12.6499 12.7086 12.7086 13.1280 13.1280 13.7945 13.7945 13.8752 13.8752 14.1277 14.1277 14.3842 14.3842 14.4475 14.4475 14.5494 14.5494 14.5652 14.5652 14.7338 14.7338 15.0348 15.0348 15.4477 15.4477 15.5620 15.5620 15.6319 15.6319 15.7986 15.7986 16.1836 16.1836 16.2485 16.2485 18.2751 18.2751 19.0490 19.0490 20.1194 20.1194 21.1545 21.1545 22.2466 22.2466 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 0.9986 0.9986 0.0034 0.0034 0.0000 0.0000 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 0.1399 ( 3813 PWs) bands (ev): 2.0490 2.0490 6.4310 6.4310 8.4901 8.4901 8.6276 8.6276 8.8633 8.8633 9.5577 9.5577 9.6260 9.6260 9.6892 9.6892 9.8833 9.8833 10.0525 10.0525 10.0957 10.0957 10.5159 10.5159 10.6032 10.6032 10.9492 10.9492 11.8276 11.8276 11.8919 11.8919 12.4234 12.4234 12.5733 12.5733 12.9796 12.9796 13.4191 13.4191 13.4575 13.4575 13.5590 13.5590 13.7130 13.7130 14.0909 14.0909 14.2869 14.2869 14.4580 14.4580 14.5493 14.5493 14.7984 14.7984 15.0961 15.0961 15.3670 15.3670 15.6808 15.6808 16.1010 16.1010 16.1546 16.1546 16.6816 16.6816 17.0344 17.0344 17.5169 17.5169 19.5592 19.5592 19.6152 19.6152 20.5886 20.5886 20.6969 20.6969 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 0.9515 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3812 PWs) bands (ev): 2.0855 2.0855 6.1988 6.1988 8.5487 8.5487 8.6746 8.6746 8.8346 8.8346 9.5914 9.5914 9.7521 9.7521 9.7787 9.7787 9.8843 9.8843 9.8983 9.8983 10.0793 10.0793 10.9447 10.9447 10.9914 10.9914 11.1605 11.1605 11.1844 11.1844 12.0873 12.0873 12.1671 12.1671 12.2822 12.2822 13.0133 13.0133 13.0916 13.0916 13.3447 13.3447 13.7138 13.7138 14.0299 14.0299 14.0945 14.0945 14.1013 14.1013 14.1362 14.1362 14.2498 14.2498 14.8758 14.8758 14.9201 14.9201 15.3699 15.3699 15.9780 15.9780 16.0983 16.0983 16.1622 16.1622 17.1804 17.1804 18.0018 18.0018 18.3080 18.3080 18.3988 18.3988 19.2677 19.2677 19.7618 19.7618 20.5810 20.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3842 PWs) bands (ev): 2.1333 2.1333 6.9462 6.9462 8.1181 8.1181 8.8215 8.8215 9.0409 9.0409 9.6471 9.6471 9.6768 9.6768 9.7291 9.7291 9.9448 9.9448 10.2480 10.2480 10.3108 10.3108 10.3766 10.3766 10.3887 10.3887 10.9714 10.9714 11.8471 11.8471 12.2178 12.2178 12.3086 12.3086 12.5686 12.5686 12.8053 12.8053 13.2362 13.2362 13.4258 13.4258 13.7877 13.7877 13.9680 13.9680 14.0864 14.0864 14.2738 14.2738 14.3474 14.3474 14.4169 14.4169 14.6446 14.6446 14.8574 14.8574 15.0020 15.0020 15.1667 15.1667 15.3842 15.3842 15.5739 15.5739 15.8549 15.8549 17.0608 17.0608 18.8039 18.8039 19.1695 19.1695 19.6704 19.6704 20.4086 20.4086 21.7258 21.7258 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1399 ( 3834 PWs) bands (ev): 2.1632 2.1632 6.6631 6.6631 8.3473 8.3473 8.7573 8.7573 8.9970 8.9970 9.7251 9.7251 9.7782 9.7782 9.8085 9.8085 9.9756 9.9756 10.2185 10.2185 10.2464 10.2464 10.5157 10.5157 10.6149 10.6149 11.0667 11.0667 11.7210 11.7210 11.8669 11.8669 12.2885 12.2885 12.4321 12.4321 12.8743 12.8743 13.2035 13.2035 13.3909 13.3909 13.4699 13.4699 13.6412 13.6412 14.0257 14.0257 14.1372 14.1372 14.3701 14.3701 14.5243 14.5243 14.7065 14.7065 14.9619 14.9619 15.1817 15.1817 15.2773 15.2773 15.6138 15.6138 15.7749 15.7749 16.1796 16.1796 17.6206 17.6206 17.9082 17.9082 18.7236 18.7236 19.7420 19.7420 20.6770 20.6770 21.3090 21.3090 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 0.9996 0.9996 0.0191 0.0191 0.0000 0.0000 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 ( 3824 PWs) bands (ev): 2.1942 2.1942 6.4427 6.4427 8.5043 8.5043 8.7305 8.7305 8.9674 8.9674 9.8027 9.8027 9.9076 9.9076 9.9199 9.9199 10.0235 10.0235 10.0360 10.0360 10.2078 10.2078 10.6305 10.6305 10.9727 10.9727 11.1261 11.1261 11.3898 11.3898 11.9000 11.9000 12.1229 12.1229 12.4486 12.4486 12.6577 12.6577 12.9498 12.9498 13.1344 13.1344 13.5158 13.5158 13.8669 13.8669 13.9158 13.9158 14.1625 14.1625 14.2307 14.2307 14.5659 14.5659 14.6568 14.6568 15.0499 15.0499 15.1949 15.1949 15.4526 15.4526 15.7047 15.7047 15.8409 15.8409 17.1324 17.1324 17.3492 17.3492 17.6546 17.6546 18.4900 18.4900 19.7601 19.7601 20.0535 20.0535 21.4309 21.4309 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 0.7721 0.7721 0.0002 0.0002 0.0000 0.0000 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 ( 3838 PWs) bands (ev): 2.4200 2.4200 7.5626 7.5626 7.9392 7.9392 8.9372 8.9372 9.4149 9.4149 9.7801 9.7801 10.0808 10.0808 10.1809 10.1809 10.3053 10.3053 10.4258 10.4258 10.5186 10.5186 10.7510 10.7510 10.8095 10.8095 11.2343 11.2343 11.7235 11.7235 11.8796 11.8796 12.0442 12.0442 12.4020 12.4020 12.4452 12.4452 12.6108 12.6108 13.1702 13.1702 13.3252 13.3252 13.4994 13.4994 13.5520 13.5520 13.7679 13.7679 13.8663 13.8663 14.2265 14.2265 14.3090 14.3090 14.5293 14.5293 14.6722 14.6722 14.8691 14.8691 14.9754 14.9754 15.2888 15.2888 15.6322 15.6322 17.8659 17.8659 18.0525 18.0525 18.4586 18.4586 19.3776 19.3776 20.0783 20.0783 22.3840 22.3840 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 0.9986 0.9986 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 0.1399 ( 3827 PWs) bands (ev): 2.4387 2.4387 7.2928 7.2928 8.1491 8.1491 8.8885 8.8885 9.4620 9.4620 9.9593 9.9593 10.1623 10.1623 10.1916 10.1916 10.2285 10.2285 10.5121 10.5121 10.5950 10.5950 10.6901 10.6901 10.7783 10.7783 11.3518 11.3518 11.5034 11.5034 11.7766 11.7766 11.8962 11.8962 12.2656 12.2656 12.5746 12.5746 12.8044 12.8044 13.0741 13.0741 13.1651 13.1651 13.2759 13.2759 13.5707 13.5707 13.7261 13.7261 13.9265 13.9265 14.1789 14.1789 14.3597 14.3597 14.6024 14.6024 14.7261 14.7261 14.9801 14.9801 15.1104 15.1104 15.2577 15.2577 15.9663 15.9663 16.9919 16.9919 18.3931 18.3931 18.7519 18.7519 19.5715 19.5715 20.3870 20.3870 22.2746 22.2746 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 k = 0.0000 0.2857-0.2799 ( 3834 PWs) bands (ev): 2.4578 2.4578 7.1105 7.1105 8.3015 8.3015 8.8494 8.8494 9.4384 9.4384 10.1703 10.1703 10.2455 10.2455 10.3139 10.3139 10.3392 10.3392 10.3998 10.3998 10.4205 10.4205 10.6424 10.6424 10.9140 10.9140 11.2394 11.2394 11.4102 11.4102 11.8205 11.8205 11.9527 11.9527 12.1633 12.1633 12.4160 12.4160 12.7665 12.7665 12.9648 12.9648 13.0357 13.0357 13.3925 13.3925 13.6443 13.6443 13.7752 13.7752 13.8046 13.8046 14.1448 14.1448 14.2107 14.2107 14.6837 14.6837 14.7765 14.7765 15.0248 15.0248 15.2317 15.2317 15.6351 15.6351 16.0019 16.0019 16.7678 16.7678 17.9349 17.9349 18.9993 18.9993 19.9131 19.9131 21.2064 21.2064 21.7602 21.7602 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 0.9982 0.9982 0.0000 0.0000 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 ( 3838 PWs) bands (ev): 2.6717 2.6717 7.8928 7.8928 8.3125 8.3125 9.0349 9.0349 9.4072 9.4072 10.1360 10.1360 10.3609 10.3609 10.5966 10.5966 10.6817 10.6817 10.7906 10.7906 10.8169 10.8169 10.9747 10.9747 11.1064 11.1064 11.4101 11.4101 11.5203 11.5203 11.7113 11.7113 11.8659 11.8659 12.0492 12.0492 12.1467 12.1467 12.5411 12.5411 12.6802 12.6802 12.9750 12.9750 13.0131 13.0131 13.0260 13.0260 13.1362 13.1362 13.2740 13.2740 13.9098 13.9098 14.0213 14.0213 14.1215 14.1215 14.2977 14.2977 14.6000 14.6000 15.1979 15.1979 15.5987 15.5987 15.8648 15.8648 16.8508 16.8508 17.1248 17.1248 18.4655 18.4655 19.2700 19.2700 20.9968 20.9968 22.7656 22.7657 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1399 ( 3832 PWs) bands (ev): 2.6827 2.6827 7.9085 7.9085 8.1339 8.1339 9.0024 9.0024 9.7243 9.7243 10.1773 10.1773 10.4259 10.4259 10.5209 10.5209 10.7087 10.7087 10.7877 10.7877 10.8486 10.8486 11.0315 11.0315 11.0972 11.0972 11.3999 11.3999 11.5481 11.5481 11.6467 11.6467 11.7275 11.7275 11.9657 11.9657 12.2003 12.2003 12.5570 12.5570 12.6266 12.6266 12.6898 12.6898 12.9752 12.9752 13.0236 13.0236 13.1948 13.1948 13.3495 13.3495 13.9435 13.9435 14.0605 14.0605 14.2278 14.2278 14.3718 14.3718 14.5345 14.5345 14.8571 14.8571 15.2426 15.2426 15.7481 15.7481 16.8824 16.8824 18.5037 18.5037 18.8855 18.8855 19.1186 19.1186 20.7545 20.7545 22.2319 22.2320 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 0.1228 0.1228 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 ( 3824 PWs) bands (ev): 2.6938 2.6938 7.8570 7.8570 8.0781 8.0781 8.9785 8.9785 9.9917 9.9917 10.2279 10.2279 10.3481 10.3481 10.6762 10.6762 10.7715 10.7715 10.7834 10.7834 10.9197 10.9197 10.9614 10.9614 11.1292 11.1292 11.3344 11.3344 11.3899 11.3899 11.5861 11.5861 11.6853 11.6853 11.9709 11.9709 12.2506 12.2506 12.2962 12.2962 12.5503 12.5503 12.7018 12.7018 12.9104 12.9104 13.0350 13.0350 13.4271 13.4271 13.5541 13.5541 13.6714 13.6714 14.1250 14.1250 14.2098 14.2098 14.4565 14.4565 14.5774 14.5774 14.6000 14.6000 14.9663 14.9663 15.4664 15.4664 17.7631 17.7631 18.4724 18.4724 19.3075 19.3075 19.9901 19.9901 20.6273 20.6273 21.0076 21.0076 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 k = 0.1429 0.1429-0.0000 ( 3843 PWs) bands (ev): 2.2472 2.2472 7.1613 7.1613 7.9852 7.9852 8.8086 8.8086 9.1711 9.1711 9.7040 9.7040 9.8857 9.8857 9.9472 9.9472 10.0724 10.0724 10.2524 10.2524 10.2991 10.2991 10.4679 10.4679 10.7128 10.7128 11.0783 11.0783 11.7670 11.7670 12.0638 12.0638 12.1815 12.1815 12.5640 12.5640 12.9012 12.9012 13.1297 13.1297 13.2020 13.2020 13.5879 13.5879 13.7108 13.7108 13.7439 13.7439 14.0999 14.0999 14.2092 14.2092 14.2784 14.2784 14.5624 14.5624 14.6423 14.6423 14.7606 14.7606 15.0308 15.0308 15.2326 15.2326 15.8127 15.8127 15.8888 15.8888 17.0063 17.0063 19.1299 19.1299 19.5141 19.5141 19.9970 19.9970 20.5712 20.5712 20.7572 20.7572 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 0.0012 0.0012 0.0000 0.0000 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 0.1399 ( 3835 PWs) bands (ev): 2.2720 2.2720 6.8831 6.8831 8.2164 8.2164 8.8241 8.8241 9.1351 9.1351 9.7701 9.7701 9.9186 9.9186 10.0159 10.0159 10.0576 10.0576 10.2201 10.2201 10.4344 10.4344 10.5665 10.5665 10.7082 10.7082 11.1698 11.1698 11.6414 11.6414 11.8560 11.8560 12.1135 12.1135 12.3869 12.3869 12.7414 12.7414 13.1304 13.1304 13.2753 13.2753 13.3530 13.3530 13.5562 13.5562 13.9231 13.9231 13.9828 13.9828 14.0669 14.0669 14.2676 14.2676 14.7764 14.7764 14.8352 14.8352 14.9365 14.9365 15.0671 15.0671 15.4605 15.4605 15.7207 15.7207 16.4665 16.4665 17.2428 17.2428 18.2070 18.2070 19.1282 19.1282 19.4834 19.4834 20.2533 20.2533 21.6508 21.6508 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 0.5108 0.5108 0.0000 0.0000 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 ( 3820 PWs) bands (ev): 2.2975 2.2975 6.6791 6.6791 8.3703 8.3703 8.8367 8.8367 9.1140 9.1140 9.8987 9.8987 9.9815 9.9815 10.0777 10.0777 10.1598 10.1598 10.1895 10.1895 10.3400 10.3400 10.4390 10.4390 11.0485 11.0485 11.1231 11.1231 11.4080 11.4080 11.7666 11.7666 12.2464 12.2464 12.3799 12.3799 12.4786 12.4786 12.8855 12.8855 12.9972 12.9972 13.4013 13.4013 13.5187 13.5187 13.8188 13.8188 14.0653 14.0653 14.2850 14.2850 14.3653 14.3653 14.7570 14.7570 14.8842 14.8842 15.0279 15.0279 15.3572 15.3572 15.3859 15.3859 15.8463 15.8463 17.2174 17.2174 17.5091 17.5091 17.6654 17.6654 18.2898 18.2898 18.7562 18.7562 20.8226 20.8226 21.6747 21.6747 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3846 PWs) bands (ev): 2.5198 2.5198 7.7155 7.7155 7.8543 7.8543 8.7461 8.7461 9.5734 9.5734 9.9419 9.9419 10.1015 10.1015 10.2914 10.2914 10.3349 10.3349 10.4046 10.4046 10.5483 10.5483 10.7658 10.7658 11.2536 11.2536 11.3369 11.3369 11.6200 11.6200 11.7898 11.7898 12.0036 12.0036 12.3302 12.3302 12.3973 12.3973 12.6279 12.6279 12.9322 12.9322 13.0293 13.0293 13.2378 13.2378 13.5496 13.5496 13.7023 13.7023 13.9856 13.9856 14.0782 14.0782 14.2064 14.2064 14.3582 14.3582 14.7212 14.7212 14.8702 14.8702 15.3539 15.3539 15.4619 15.4619 15.7040 15.7040 17.3525 17.3525 18.1638 18.1638 18.5406 18.5406 20.1613 20.1613 20.4556 20.4556 21.5736 21.5736 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 0.7818 0.7818 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 0.1399 ( 3841 PWs) bands (ev): 2.5338 2.5338 7.4704 7.4704 8.0562 8.0562 8.8032 8.8032 9.5323 9.5323 10.0232 10.0232 10.1119 10.1119 10.2030 10.2030 10.4299 10.4299 10.4772 10.4772 10.5419 10.5419 10.8987 10.8987 11.1053 11.1053 11.3539 11.3539 11.4891 11.4891 11.7110 11.7110 11.9101 11.9101 12.2671 12.2671 12.4553 12.4553 12.6914 12.6914 12.9091 12.9091 12.9826 12.9826 13.1871 13.1871 13.2898 13.2898 13.6653 13.6653 13.9419 13.9419 14.1544 14.1544 14.3620 14.3620 14.5681 14.5681 14.6846 14.6846 14.8848 14.8848 15.4360 15.4360 15.6344 15.6344 15.9893 15.9893 17.2156 17.2156 17.6132 17.6132 19.0918 19.0918 19.6967 19.6967 20.4433 20.4433 21.5532 21.5532 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 0.9983 0.9983 0.0000 0.0000 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 ( 3848 PWs) bands (ev): 2.5481 2.5481 7.3285 7.3285 8.1668 8.1668 8.8542 8.8542 9.4893 9.4893 10.0653 10.0653 10.1566 10.1566 10.3056 10.3056 10.3611 10.3611 10.5233 10.5233 10.6117 10.6117 10.8874 10.8874 11.0252 11.0252 11.1549 11.1549 11.5075 11.5075 11.7633 11.7633 11.9063 11.9063 12.1963 12.1963 12.4213 12.4213 12.6904 12.6904 12.8299 12.8299 12.8949 12.8949 13.0770 13.0770 13.3155 13.3155 13.6253 13.6253 13.9470 13.9470 14.2547 14.2547 14.3502 14.3502 14.6311 14.6311 14.8001 14.8001 14.8688 14.8688 15.4556 15.4556 15.9034 15.9034 16.3790 16.3790 16.9345 16.9345 17.7703 17.7703 18.2091 18.2091 19.8746 19.8746 20.6671 20.6671 21.7512 21.7512 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 0.0000 0.0000 0.0000 0.0000 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 ( 3837 PWs) bands (ev): 2.7577 2.7577 7.8608 7.8608 8.3926 8.3926 8.5946 8.5946 9.9244 9.9244 10.1687 10.1687 10.2876 10.2876 10.3537 10.3537 10.4944 10.4944 10.6199 10.6199 10.9598 10.9598 11.1209 11.1209 11.2668 11.2668 11.3949 11.3949 11.5697 11.5697 11.6514 11.6514 11.8928 11.8928 12.0381 12.0381 12.2005 12.2005 12.3887 12.3887 12.5337 12.5337 12.8738 12.8738 13.0375 13.0375 13.1457 13.1457 13.4032 13.4032 13.5665 13.5665 13.9473 13.9473 14.0592 14.0592 14.2200 14.2200 14.6353 14.6353 14.7379 14.7379 15.2501 15.2501 15.4942 15.4942 15.7991 15.7991 16.7544 16.7544 17.1510 17.1510 17.6256 17.6256 20.6625 20.6625 21.1248 21.1248 21.4729 21.4729 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 0.0033 0.0033 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 0.1399 ( 3840 PWs) bands (ev): 2.7649 2.7649 7.8937 7.8937 8.2492 8.2492 8.6885 8.6885 9.8872 9.8872 10.2043 10.2043 10.3256 10.3256 10.4639 10.4639 10.5470 10.5470 10.7267 10.7267 10.9078 10.9078 11.1084 11.1084 11.2213 11.2213 11.4212 11.4212 11.5395 11.5395 11.6195 11.6195 11.7634 11.7634 11.9514 11.9514 12.1567 12.1567 12.3983 12.3983 12.6008 12.6008 12.8006 12.8006 12.9264 12.9264 13.1040 13.1040 13.3875 13.3875 13.6317 13.6317 13.9740 13.9740 14.1517 14.1517 14.3055 14.3055 14.5148 14.5148 14.7822 14.7822 14.9981 14.9981 15.2677 15.2677 15.6949 15.6949 16.8113 16.8113 17.7874 17.7874 18.5925 18.5925 19.7588 19.7588 21.3187 21.3187 21.6025 21.6025 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 0.8744 0.8744 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 ( 3846 PWs) bands (ev): 2.7721 2.7721 7.9364 7.9364 8.1368 8.1368 8.7467 8.7467 9.8830 9.8830 10.2148 10.2148 10.2621 10.2621 10.6463 10.6463 10.7372 10.7372 10.8074 10.8074 10.9272 10.9272 11.0045 11.0045 11.2125 11.2125 11.3769 11.3769 11.4176 11.4176 11.5514 11.5514 11.7284 11.7284 11.8502 11.8502 12.0958 12.0958 12.3293 12.3293 12.5678 12.5678 12.8272 12.8272 12.9713 12.9713 13.2504 13.2504 13.3719 13.3719 13.6089 13.6089 13.8718 13.8718 14.1224 14.1224 14.3317 14.3317 14.5177 14.5177 14.7489 14.7489 14.9453 14.9453 15.1072 15.1072 15.4440 15.4440 17.6712 17.6712 18.1736 18.1736 18.6959 18.6959 19.9073 19.9073 20.6877 20.6877 21.1222 21.1222 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 k = 0.2857 0.2857-0.0000 ( 3849 PWs) bands (ev): 2.7558 2.7558 7.6594 7.6594 8.2303 8.2303 8.5408 8.5408 9.7373 9.7373 10.0430 10.0430 10.1349 10.1349 10.1741 10.1741 10.3216 10.3216 10.6893 10.6893 10.9334 10.9334 11.0649 11.0649 11.3744 11.3744 11.4770 11.4770 11.6253 11.6253 11.8728 11.8728 11.9662 11.9662 12.0688 12.0688 12.2386 12.2386 12.4268 12.4268 12.5322 12.5322 12.8452 12.8452 13.1445 13.1445 13.4029 13.4029 13.7084 13.7084 13.8808 13.8808 14.0045 14.0045 14.2197 14.2197 14.2918 14.2918 14.6824 14.6824 14.8965 14.8965 15.3816 15.3816 15.7327 15.7327 15.8391 15.8391 17.1080 17.1080 17.9425 17.9425 18.2961 18.2961 19.4355 19.4355 20.2317 20.2317 21.1662 21.1662 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 0.3017 0.3017 0.0002 0.0002 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 0.1399 ( 3853 PWs) bands (ev): 2.7610 2.7610 7.7378 7.7378 8.1503 8.1503 8.5532 8.5532 9.6440 9.6440 10.1060 10.1060 10.1615 10.1615 10.2700 10.2700 10.4238 10.4238 10.7222 10.7222 10.8783 10.8783 10.9732 10.9732 11.3134 11.3134 11.4992 11.4992 11.5818 11.5818 11.7320 11.7320 11.8589 11.8589 12.0025 12.0025 12.1895 12.1895 12.4645 12.4645 12.7233 12.7233 12.8759 12.8759 13.0868 13.0868 13.3132 13.3132 13.5088 13.5088 13.7176 13.7176 14.2377 14.2377 14.3046 14.3046 14.4872 14.4872 14.6967 14.6967 14.9226 14.9226 15.4416 15.4416 15.6378 15.6378 16.2108 16.2108 17.0773 17.0773 17.7725 17.7725 18.1099 18.1099 19.6025 19.6025 20.2260 20.2260 21.1462 21.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 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 ( 3854 PWs) bands (ev): 2.7663 2.7663 7.8819 7.8819 8.0048 8.0048 8.5682 8.5682 9.5647 9.5647 10.1472 10.1472 10.2711 10.2711 10.3458 10.3458 10.5255 10.5255 10.6295 10.6295 10.8790 10.8790 10.9864 10.9864 11.1219 11.1219 11.5225 11.5225 11.5854 11.5854 11.7067 11.7067 11.7439 11.7439 11.9088 11.9088 12.1455 12.1455 12.4287 12.4287 12.8345 12.8345 12.9727 12.9727 13.0372 13.0372 13.1368 13.1368 13.4295 13.4295 13.7616 13.7616 14.2376 14.2376 14.4601 14.4601 14.6116 14.6116 14.7801 14.7801 14.8857 14.8857 15.2995 15.2995 15.6406 15.6406 16.8218 16.8218 17.0813 17.0813 17.7468 17.7468 18.0362 18.0362 18.7284 18.7284 20.1847 20.1847 21.8729 21.8730 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 0.9974 0.9974 0.0000 0.0000 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 ( 3848 PWs) bands (ev): 2.9580 2.9580 7.7592 7.7592 8.1492 8.1492 8.8688 8.8688 9.8205 9.8205 9.8356 9.8356 10.0083 10.0083 10.2424 10.2424 10.4857 10.4857 10.7839 10.7839 11.0939 11.0939 11.2522 11.2522 11.3741 11.3741 11.4937 11.4937 11.5904 11.5904 11.6643 11.6643 11.9281 11.9281 12.0370 12.0370 12.1831 12.1831 12.4580 12.4580 12.6085 12.6085 12.9118 12.9118 13.1224 13.1224 13.3128 13.3128 13.5627 13.5627 13.8518 13.8518 14.0380 14.0380 14.4157 14.4157 14.5642 14.5642 14.7582 14.7582 15.2033 15.2033 15.3295 15.3295 15.4812 15.4812 15.7030 15.7030 16.4363 16.4363 17.1855 17.1855 17.3297 17.3297 19.4209 19.4209 20.5751 20.5751 20.9472 20.9472 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 0.7934 0.7934 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 0.1399 ( 3851 PWs) bands (ev): 2.9592 2.9592 7.7890 7.7890 8.1543 8.1543 8.8140 8.8140 9.7101 9.7101 9.9960 9.9960 10.1101 10.1101 10.4332 10.4332 10.5771 10.5771 10.8127 10.8127 10.9757 10.9757 11.0954 11.0954 11.2656 11.2656 11.3881 11.3881 11.4633 11.4633 11.6602 11.6602 11.8046 11.8046 12.1315 12.1315 12.3082 12.3082 12.4596 12.4596 12.7548 12.7548 12.8826 12.8826 13.0227 13.0227 13.3200 13.3200 13.5332 13.5332 13.7361 13.7361 14.0783 14.0783 14.3473 14.3473 14.5152 14.5152 14.7950 14.7950 15.0010 15.0010 15.1680 15.1680 15.3870 15.3870 15.8098 15.8098 16.5668 16.5668 17.4366 17.4366 18.0847 18.0847 19.4803 19.4803 20.2937 20.2937 21.0239 21.0239 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 0.0015 0.0015 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 ( 3852 PWs) bands (ev): 2.9605 2.9605 7.8066 7.8066 8.1935 8.1935 8.7434 8.7434 9.5981 9.5981 10.2189 10.2189 10.4141 10.4141 10.4655 10.4655 10.5934 10.5934 10.7812 10.7812 10.8976 10.8976 11.0085 11.0085 11.1747 11.1747 11.2796 11.2796 11.4084 11.4084 11.5969 11.5969 11.7201 11.7201 12.0834 12.0834 12.2761 12.2761 12.4643 12.4643 12.8598 12.8598 13.0113 13.0113 13.1780 13.1780 13.2580 13.2580 13.4028 13.4028 13.5953 13.5953 14.1057 14.1057 14.2112 14.2112 14.4119 14.4119 14.8633 14.8633 14.9147 14.9147 15.0670 15.0670 15.2933 15.2933 15.9091 15.9091 16.7417 16.7417 18.1959 18.1959 18.3417 18.3417 19.5244 19.5244 19.6843 19.6843 20.9800 20.9800 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 k = 0.4286 0.4286-0.0000 ( 3872 PWs) bands (ev): 3.1257 3.1257 7.7666 7.7666 7.9638 7.9638 9.2349 9.2349 9.5320 9.5320 9.6047 9.6047 9.7057 9.7057 10.0695 10.0695 10.6829 10.6829 10.8626 10.8626 11.0379 11.0379 11.2417 11.2417 11.2885 11.2885 11.4229 11.4229 11.8171 11.8171 11.9028 11.9028 12.0382 12.0382 12.1039 12.1039 12.4133 12.4133 12.4709 12.4709 12.6526 12.6526 12.9032 12.9032 12.9828 12.9828 13.6854 13.6854 13.9146 13.9146 14.1698 14.1698 14.2924 14.2924 14.4172 14.4172 14.5276 14.5276 14.7875 14.7875 15.3905 15.3905 15.4835 15.4835 15.5811 15.5811 15.9197 15.9197 16.1754 16.1754 17.1000 17.1000 17.4010 17.4010 18.0253 18.0253 19.7613 19.7613 20.1759 20.1760 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 k = 0.4286 0.4286 0.1399 ( 3858 PWs) bands (ev): 3.1264 3.1264 7.7226 7.7226 7.8843 7.8843 9.3494 9.3494 9.4969 9.4969 9.8144 9.8144 9.8577 9.8577 10.3127 10.3127 10.7056 10.7056 10.8832 10.8832 10.9625 10.9625 11.1027 11.1027 11.1539 11.1539 11.3334 11.3334 11.3931 11.3931 11.8153 11.8153 11.9586 11.9586 12.3380 12.3380 12.4683 12.4683 12.7697 12.7697 12.8061 12.8061 12.9742 12.9742 13.1809 13.1809 13.3134 13.3134 13.6665 13.6665 13.8248 13.8248 14.1010 14.1010 14.3374 14.3374 14.4216 14.4216 14.8979 14.8979 15.0147 15.0147 15.3987 15.3987 15.5528 15.5528 16.3821 16.3821 16.5419 16.5419 17.1552 17.1552 17.4403 17.4403 18.4149 18.4149 19.8667 19.8667 20.7955 20.7956 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 k = 0.4286 0.4286-0.2799 ( 3864 PWs) bands (ev): 3.1272 3.1272 7.6817 7.6817 7.8196 7.8196 9.3714 9.3714 9.5260 9.5260 10.1986 10.1986 10.2543 10.2543 10.3582 10.3582 10.5620 10.5620 10.7319 10.7319 10.8604 10.8604 10.9703 10.9703 11.0350 11.0350 11.2895 11.2895 11.3978 11.3978 11.7897 11.7897 11.8457 11.8457 12.4317 12.4317 12.5552 12.5552 12.7536 12.7536 12.8193 12.8193 12.9603 12.9603 13.1601 13.1601 13.2915 13.2915 13.3591 13.3591 13.8148 13.8148 14.0701 14.0701 14.1830 14.1830 14.4167 14.4167 14.7587 14.7587 14.9902 14.9902 15.1501 15.1501 15.5929 15.5929 16.6733 16.6733 16.7204 16.7204 17.2735 17.2735 17.4627 17.4627 18.8553 18.8553 20.2063 20.2063 20.7751 20.7751 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7213 ev ! total energy = -424.28767434 Ry Harris-Foulkes estimate = -424.28767434 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 64.83612712 Ry hartree contribution = 42.65926390 Ry xc contribution = -145.59132716 Ry ewald contribution = -386.19143660 Ry smearing contrib. (-TS) = -0.00030160 Ry convergence has been achieved in 13 iterations Writing output data file AgPPt5.save init_run : 2.33s CPU 2.43s WALL ( 1 calls) electrons : 78.92s CPU 80.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.89s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 64.63s CPU 65.64s WALL ( 14 calls) sum_band : 12.05s CPU 12.20s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 2.23s CPU 2.27s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 870 calls) cegterg : 61.47s CPU 62.28s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.33s WALL ( 420 calls) addusdens : 1.80s CPU 1.81s WALL ( 14 calls) Called by *egterg: h_psi : 36.16s CPU 36.70s WALL ( 1634 calls) s_psi : 4.44s CPU 4.40s WALL ( 1634 calls) g_psi : 0.05s CPU 0.08s WALL ( 1184 calls) cdiaghg : 16.21s CPU 16.40s WALL ( 1574 calls) cegterg:over : 2.42s CPU 2.38s WALL ( 1184 calls) cegterg:upda : 1.62s CPU 1.67s WALL ( 1184 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 448 calls) cdiaghg:chol : 0.97s CPU 0.97s WALL ( 1574 calls) cdiaghg:inve : 0.66s CPU 0.66s WALL ( 1574 calls) cdiaghg:para : 1.16s CPU 1.17s WALL ( 3148 calls) Called by h_psi: h_psi:vloc : 27.03s CPU 27.45s WALL ( 1634 calls) h_psi:vnl : 9.02s CPU 9.14s WALL ( 1634 calls) add_vuspsi : 5.14s CPU 5.12s WALL ( 1634 calls) General routines calbec : 5.29s CPU 5.44s WALL ( 2054 calls) fft : 0.17s CPU 0.17s WALL ( 428 calls) ffts : 0.03s CPU 0.02s WALL ( 112 calls) fftw : 29.26s CPU 29.64s WALL ( 444088 calls) interpolate : 0.06s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 11.78s CPU 12.15s WALL ( 444628 calls) PWSCF : 1m25.73s CPU 1m29.14s WALL This run was terminated on: 18:25:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=