Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 27 7 12164 1859 277 Max 97 28 9 12179 1896 290 Sum 6941 2007 573 876209 135387 20499 bravais-lattice index = 14 lattice parameter (alat) = 7.5419 a.u. unit-cell volume = 3212.1473 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 7.541896 celldm(2)= 2.401654 celldm(3)= 3.117765 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 2.401654 0.000000 ) a(3) = ( 0.000000 0.000000 3.117765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.416380 -0.000000 ) b(3) = ( 0.000000 0.000000 0.320743 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.2008269 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5588825 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.2008269 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5588825 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.2008269 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5588825 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.2008269 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5588825 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1069142), wk = 0.0370370 k( 3) = ( 0.0000000 0.1387933 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1387933 0.1069142), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1069142), wk = 0.0740741 k( 7) = ( 0.1666667 0.1387933 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1387933 0.1069142), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1069142), wk = 0.0740741 k( 11) = ( 0.3333333 0.1387933 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1387933 0.1069142), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1069142), wk = 0.0370370 k( 15) = ( -0.5000000 0.1387933 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1387933 0.1069142), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 876209 G-vectors FFT dimensions: ( 64, 150, 192) Smooth grid: 135387 G-vectors FFT dimensions: ( 36, 80, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 482, 172) NL pseudopotentials 2.50 Mb ( 241, 680) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.09 Mb ( 12175) G-vector shells 0.05 Mb ( 5999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.06 Mb ( 482, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 3.57 Mb ( 680, 2, 172) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 143.98192, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 96.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.4 secs total energy = -787.34566910 Ry Harris-Foulkes estimate = -788.10901078 Ry estimated scf accuracy < 1.10889547 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 3.9 total cpu time spent up to now is 83.0 secs total energy = -787.51035409 Ry Harris-Foulkes estimate = -788.15063942 Ry estimated scf accuracy < 1.32067480 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 105.2 secs total energy = -787.80521230 Ry Harris-Foulkes estimate = -787.84335748 Ry estimated scf accuracy < 0.08349901 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 3.7 total cpu time spent up to now is 130.8 secs total energy = -787.82453420 Ry Harris-Foulkes estimate = -787.83106729 Ry estimated scf accuracy < 0.01379244 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-06, avg # of iterations = 4.4 total cpu time spent up to now is 157.5 secs total energy = -787.82783885 Ry Harris-Foulkes estimate = -787.82955350 Ry estimated scf accuracy < 0.00407627 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 3.2 total cpu time spent up to now is 182.3 secs total energy = -787.82873083 Ry Harris-Foulkes estimate = -787.82893514 Ry estimated scf accuracy < 0.00043120 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.5 secs total energy = -787.82885172 Ry Harris-Foulkes estimate = -787.82886093 Ry estimated scf accuracy < 0.00002382 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 235.7 secs total energy = -787.82886218 Ry Harris-Foulkes estimate = -787.82886219 Ry estimated scf accuracy < 0.00000343 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 262.0 secs total energy = -787.82886435 Ry Harris-Foulkes estimate = -787.82886339 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 2.9 total cpu time spent up to now is 288.1 secs total energy = -787.82886527 Ry Harris-Foulkes estimate = -787.82886488 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 2.9 total cpu time spent up to now is 313.8 secs total energy = -787.82886558 Ry Harris-Foulkes estimate = -787.82886555 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 342.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16897 PWs) bands (ev): -8.8930 -8.8930 -8.8157 -8.8157 -8.6282 -8.6282 -8.6108 -8.6108 -7.9837 -7.9837 -7.9617 -7.9617 -7.4475 -7.4475 -7.2714 -7.2714 -6.4879 -6.4879 -6.4669 -6.4669 -6.1713 -6.1713 -6.0584 -6.0584 -3.1730 -3.1730 -2.7509 -2.7509 -2.5466 -2.5466 -2.4539 -2.4539 -2.4504 -2.4504 -2.4393 -2.4393 -2.4292 -2.4292 -2.3912 -2.3912 -2.2744 -2.2744 -2.1491 -2.1491 -2.0622 -2.0622 -1.8724 -1.8724 -1.8052 -1.8052 -1.8027 -1.8027 -1.7891 -1.7891 -1.7745 -1.7745 -1.7727 -1.7727 -1.6543 -1.6543 -1.6515 -1.6515 -1.6352 -1.6352 -1.6116 -1.6116 -1.4945 -1.4945 -1.4024 -1.4024 -1.3401 -1.3401 1.0881 1.0881 1.1499 1.1499 1.4643 1.4643 1.7271 1.7271 1.7824 1.7824 2.1674 2.1674 2.2005 2.2005 2.4660 2.4660 2.4718 2.4718 2.5981 2.5981 2.7395 2.7395 2.7881 2.7881 2.8472 2.8472 2.8993 2.8993 3.0890 3.0890 3.1008 3.1008 3.2897 3.2897 3.3478 3.3478 3.6189 3.6189 3.6660 3.6660 3.6751 3.6751 3.7857 3.7857 4.0271 4.0271 4.1636 4.1636 4.2385 4.2385 4.2907 4.2907 4.3545 4.3545 4.4275 4.4275 4.4813 4.4813 4.4997 4.4997 4.6684 4.6684 4.7714 4.7714 4.8885 4.8885 4.9199 4.9199 5.1916 5.1916 5.4021 5.4021 6.9677 6.9677 7.1671 7.1671 7.4222 7.4222 7.8674 7.8674 8.2236 8.2236 8.3557 8.3557 8.5268 8.5268 8.6568 8.6568 8.6822 8.6822 8.9633 8.9633 9.0423 9.0423 9.2242 9.2242 9.6047 9.6047 9.6874 9.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1069 ( 16905 PWs) bands (ev): -8.8733 -8.8733 -8.8341 -8.8341 -8.6277 -8.6277 -8.6183 -8.6183 -7.9768 -7.9768 -7.9657 -7.9657 -7.4019 -7.4019 -7.3138 -7.3138 -6.4875 -6.4875 -6.4783 -6.4783 -6.1379 -6.1379 -6.0826 -6.0826 -3.0927 -3.0927 -2.8933 -2.8933 -2.5258 -2.5258 -2.4907 -2.4907 -2.4458 -2.4458 -2.4351 -2.4351 -2.4237 -2.4237 -2.4098 -2.4098 -2.2025 -2.2025 -2.1623 -2.1623 -1.9760 -1.9760 -1.8686 -1.8686 -1.8349 -1.8349 -1.8092 -1.8092 -1.7913 -1.7913 -1.7837 -1.7837 -1.7296 -1.7296 -1.6731 -1.6731 -1.6448 -1.6448 -1.6344 -1.6344 -1.6011 -1.6011 -1.5335 -1.5335 -1.4030 -1.4030 -1.3660 -1.3660 1.1013 1.1013 1.1252 1.1252 1.5573 1.5573 1.6976 1.6976 1.8882 1.8882 2.1403 2.1403 2.1578 2.1578 2.2795 2.2795 2.4237 2.4237 2.4480 2.4480 2.6643 2.6643 2.8681 2.8681 2.9834 2.9834 3.0709 3.0709 3.1109 3.1109 3.1382 3.1382 3.3875 3.3875 3.5069 3.5069 3.5611 3.5611 3.6287 3.6287 3.6977 3.6977 3.7480 3.7480 3.7775 3.7775 3.9890 3.9890 4.1330 4.1330 4.3014 4.3014 4.3802 4.3802 4.4433 4.4433 4.5752 4.5752 4.6142 4.6142 4.7864 4.7864 4.8114 4.8114 4.8733 4.8733 4.9186 4.9186 5.2105 5.2105 5.3179 5.3179 6.9652 6.9652 7.0539 7.0539 7.5745 7.5745 7.7840 7.7840 8.2220 8.2220 8.3082 8.3082 8.5140 8.5140 8.5685 8.5685 8.8071 8.8071 8.9718 8.9718 9.0812 9.0812 9.1788 9.1788 9.6819 9.6819 9.7583 9.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1388-0.0000 ( 16929 PWs) bands (ev): -8.8649 -8.8649 -8.8248 -8.8248 -8.6255 -8.6255 -8.6178 -8.6178 -8.0054 -8.0054 -7.9952 -7.9952 -7.3898 -7.3898 -7.2998 -7.2998 -6.4893 -6.4893 -6.4738 -6.4738 -6.1277 -6.1277 -6.0749 -6.0749 -3.0719 -3.0719 -2.8719 -2.8719 -2.4713 -2.4713 -2.4563 -2.4563 -2.4482 -2.4482 -2.4317 -2.4317 -2.4181 -2.4181 -2.3753 -2.3753 -2.3096 -2.3096 -2.2093 -2.2093 -1.9928 -1.9928 -1.8921 -1.8921 -1.8354 -1.8354 -1.8118 -1.8118 -1.7782 -1.7782 -1.7751 -1.7751 -1.7126 -1.7126 -1.6661 -1.6661 -1.6520 -1.6520 -1.6398 -1.6398 -1.6368 -1.6368 -1.5239 -1.5239 -1.4250 -1.4250 -1.3644 -1.3644 1.0172 1.0172 1.0682 1.0682 1.3583 1.3583 1.8486 1.8486 1.8639 1.8639 2.1215 2.1215 2.2603 2.2603 2.3216 2.3216 2.3885 2.3885 2.5057 2.5057 2.8850 2.8850 2.9193 2.9193 2.9636 2.9636 2.9786 2.9786 3.0753 3.0753 3.1672 3.1672 3.4861 3.4861 3.5279 3.5279 3.6455 3.6455 3.6749 3.6749 3.6985 3.6985 3.7491 3.7491 3.8830 3.8830 4.0294 4.0294 4.1713 4.1713 4.2154 4.2154 4.2559 4.2559 4.3931 4.3931 4.4491 4.4491 4.4786 4.4786 4.6650 4.6650 4.8181 4.8181 4.8874 4.8874 4.9682 4.9682 5.3188 5.3188 5.4207 5.4207 7.1380 7.1380 7.1985 7.1985 7.5800 7.5800 7.7568 7.7568 8.0893 8.0893 8.1252 8.1252 8.4033 8.4033 8.4310 8.4310 8.7110 8.7110 8.9236 8.9236 9.1137 9.1137 9.2234 9.2234 9.4447 9.4448 9.5314 9.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1388 0.1069 ( 16897 PWs) bands (ev): -8.8518 -8.8518 -8.8311 -8.8311 -8.6306 -8.6306 -8.6257 -8.6257 -7.9993 -7.9993 -7.9939 -7.9939 -7.3679 -7.3679 -7.3227 -7.3227 -6.4839 -6.4839 -6.4753 -6.4753 -6.1177 -6.1177 -6.0909 -6.0909 -3.0278 -3.0278 -2.9289 -2.9289 -2.4742 -2.4742 -2.4663 -2.4663 -2.4434 -2.4434 -2.4357 -2.4357 -2.4154 -2.4154 -2.4023 -2.4023 -2.2510 -2.2510 -2.2139 -2.2139 -1.9623 -1.9623 -1.9121 -1.9121 -1.8221 -1.8221 -1.8101 -1.8101 -1.7808 -1.7808 -1.7770 -1.7770 -1.6955 -1.6955 -1.6707 -1.6707 -1.6525 -1.6525 -1.6445 -1.6445 -1.6134 -1.6134 -1.5461 -1.5461 -1.4311 -1.4311 -1.3923 -1.3923 1.0135 1.0135 1.0387 1.0387 1.4401 1.4401 1.6330 1.6330 1.9680 1.9680 2.1730 2.1730 2.3285 2.3285 2.3760 2.3760 2.4108 2.4108 2.4608 2.4608 2.8505 2.8505 2.8778 2.8778 2.9162 2.9162 2.9532 2.9532 3.1717 3.1717 3.2672 3.2672 3.5070 3.5070 3.5275 3.5275 3.5638 3.5638 3.5891 3.5891 3.6961 3.6961 3.7426 3.7426 3.7890 3.7890 3.8565 3.8565 4.2212 4.2212 4.3082 4.3082 4.3741 4.3741 4.4141 4.4141 4.4495 4.4495 4.5111 4.5111 4.8046 4.8046 4.8065 4.8065 4.8465 4.8465 4.9364 4.9364 5.3036 5.3036 5.3516 5.3516 7.1207 7.1207 7.1536 7.1536 7.6138 7.6138 7.7043 7.7043 8.1077 8.1077 8.1341 8.1341 8.4326 8.4326 8.4560 8.4560 8.8037 8.8037 8.9270 8.9270 9.0838 9.0838 9.1920 9.1920 9.5172 9.5172 9.5695 9.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 16898 PWs) bands (ev): -8.8306 -8.8306 -8.7749 -8.7749 -8.6078 -8.6078 -8.5949 -8.5949 -7.8411 -7.8411 -7.7942 -7.7942 -7.3134 -7.3134 -7.1311 -7.1311 -6.4336 -6.4336 -6.4289 -6.4289 -6.1800 -6.1800 -6.0920 -6.0920 -3.1790 -3.1790 -2.8551 -2.8551 -2.5554 -2.5554 -2.4816 -2.4816 -2.4441 -2.4441 -2.3997 -2.3997 -2.3843 -2.3843 -2.3698 -2.3698 -2.2824 -2.2824 -2.1869 -2.1869 -2.0604 -2.0604 -1.9252 -1.9252 -1.8315 -1.8315 -1.7972 -1.7972 -1.7530 -1.7530 -1.7352 -1.7352 -1.7165 -1.7165 -1.6781 -1.6781 -1.6412 -1.6412 -1.6301 -1.6301 -1.6132 -1.6132 -1.4992 -1.4992 -1.4554 -1.4554 -1.4098 -1.4098 0.9444 0.9444 1.1757 1.1757 1.3406 1.3406 1.5807 1.5807 1.7024 1.7024 1.8242 1.8242 1.8592 1.8592 1.9752 1.9752 2.1209 2.1209 2.3070 2.3070 2.3924 2.3924 2.6330 2.6330 2.6917 2.6917 2.8874 2.8874 2.9431 2.9431 2.9571 2.9571 3.2402 3.2402 3.2819 3.2819 3.3321 3.3321 3.3728 3.3728 3.6300 3.6300 3.6576 3.6576 3.7404 3.7404 3.7785 3.7785 3.9459 3.9459 3.9968 3.9968 4.0847 4.0847 4.3845 4.3845 4.4470 4.4470 4.6176 4.6176 4.9080 4.9080 4.9908 4.9908 5.0112 5.0112 5.1806 5.1806 5.2407 5.2407 5.3704 5.3704 7.5567 7.5567 7.7421 7.7421 7.9225 7.9225 8.0798 8.0798 8.2608 8.2608 8.3788 8.3788 8.5262 8.5262 8.7272 8.7272 8.7461 8.7461 9.0152 9.0152 9.3312 9.3312 9.5427 9.5427 9.7131 9.7131 9.9267 9.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1069 ( 16933 PWs) bands (ev): -8.8163 -8.8163 -8.7881 -8.7881 -8.6064 -8.6064 -8.5997 -8.5997 -7.8309 -7.8309 -7.8079 -7.8079 -7.2652 -7.2652 -7.1744 -7.1744 -6.4360 -6.4360 -6.4329 -6.4329 -6.1543 -6.1543 -6.1110 -6.1110 -3.1131 -3.1131 -2.9556 -2.9556 -2.5458 -2.5458 -2.5194 -2.5194 -2.4232 -2.4232 -2.3985 -2.3985 -2.3794 -2.3794 -2.3730 -2.3730 -2.2404 -2.2404 -2.1945 -2.1945 -2.0353 -2.0353 -1.9235 -1.9235 -1.8329 -1.8329 -1.7962 -1.7962 -1.7514 -1.7514 -1.7372 -1.7372 -1.7093 -1.7093 -1.6857 -1.6857 -1.6343 -1.6343 -1.6242 -1.6242 -1.6152 -1.6152 -1.5468 -1.5468 -1.4364 -1.4364 -1.4134 -1.4134 0.9773 0.9773 1.0806 1.0806 1.3988 1.3988 1.5160 1.5160 1.8003 1.8003 1.8657 1.8657 1.9286 1.9286 2.0468 2.0468 2.1290 2.1290 2.2317 2.2317 2.2682 2.2682 2.4843 2.4843 2.7678 2.7678 2.8377 2.8377 2.9394 2.9394 2.9876 2.9876 3.1054 3.1054 3.2093 3.2093 3.3992 3.3992 3.5210 3.5210 3.5923 3.5923 3.7585 3.7585 3.7777 3.7777 3.8670 3.8670 3.9346 3.9346 4.0457 4.0457 4.1863 4.1863 4.2359 4.2359 4.3693 4.3693 4.4908 4.4908 4.9169 4.9169 4.9536 4.9536 5.1488 5.1488 5.2126 5.2126 5.2477 5.2477 5.3176 5.3176 7.6010 7.6010 7.6982 7.6982 8.0102 8.0102 8.0946 8.0946 8.2622 8.2622 8.3981 8.3981 8.5016 8.5016 8.5801 8.5801 8.7653 8.7653 8.9711 8.9711 9.3564 9.3564 9.4664 9.4664 9.7890 9.7890 9.9019 9.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1388-0.0000 ( 16915 PWs) bands (ev): -8.8100 -8.8100 -8.7813 -8.7813 -8.6059 -8.6059 -8.6000 -8.6000 -7.8508 -7.8508 -7.8281 -7.8281 -7.2585 -7.2585 -7.1657 -7.1657 -6.4366 -6.4366 -6.4341 -6.4341 -6.1446 -6.1446 -6.1042 -6.1042 -3.0934 -3.0934 -2.9392 -2.9392 -2.5067 -2.5067 -2.4678 -2.4678 -2.4152 -2.4152 -2.3890 -2.3890 -2.3775 -2.3775 -2.3591 -2.3591 -2.3262 -2.3262 -2.2288 -2.2288 -2.0236 -2.0236 -1.9628 -1.9628 -1.7978 -1.7978 -1.7675 -1.7675 -1.7489 -1.7489 -1.7304 -1.7304 -1.7061 -1.7061 -1.6760 -1.6760 -1.6554 -1.6554 -1.6325 -1.6325 -1.6236 -1.6236 -1.5537 -1.5537 -1.4821 -1.4821 -1.4394 -1.4394 0.9411 0.9411 1.1412 1.1412 1.2121 1.2121 1.3617 1.3617 1.7429 1.7429 1.7794 1.7794 1.9547 1.9547 2.0442 2.0442 2.0867 2.0867 2.3272 2.3272 2.4492 2.4492 2.5190 2.5190 2.7889 2.7889 2.9047 2.9047 3.0443 3.0443 3.0873 3.0873 3.2275 3.2275 3.2692 3.2692 3.3821 3.3821 3.4903 3.4903 3.5139 3.5139 3.6886 3.6886 3.7996 3.7996 3.9192 3.9192 4.0176 4.0176 4.0835 4.0835 4.2888 4.2888 4.4158 4.4158 4.4905 4.4905 4.5653 4.5653 4.5861 4.5861 4.7913 4.7913 5.0633 5.0633 5.1260 5.1260 5.1933 5.1933 5.2762 5.2762 7.6904 7.6904 7.8356 7.8356 8.0338 8.0338 8.1505 8.1505 8.2206 8.2206 8.3098 8.3098 8.4064 8.4064 8.5690 8.5690 8.7841 8.7841 8.9327 8.9327 9.3148 9.3148 9.4040 9.4040 9.6450 9.6450 9.7495 9.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1388 0.1069 ( 16904 PWs) bands (ev): -8.8009 -8.8009 -8.7863 -8.7863 -8.6079 -8.6079 -8.6046 -8.6046 -7.8442 -7.8442 -7.8328 -7.8328 -7.2351 -7.2351 -7.1888 -7.1888 -6.4351 -6.4351 -6.4317 -6.4317 -6.1369 -6.1369 -6.1163 -6.1163 -3.0584 -3.0584 -2.9813 -2.9813 -2.5069 -2.5069 -2.4919 -2.4919 -2.4028 -2.4028 -2.3899 -2.3899 -2.3793 -2.3793 -2.3693 -2.3693 -2.2866 -2.2866 -2.2386 -2.2386 -2.0131 -2.0131 -1.9672 -1.9672 -1.7882 -1.7882 -1.7706 -1.7706 -1.7464 -1.7464 -1.7341 -1.7341 -1.6994 -1.6994 -1.6793 -1.6793 -1.6551 -1.6551 -1.6357 -1.6357 -1.6151 -1.6151 -1.5838 -1.5838 -1.4627 -1.4627 -1.4412 -1.4412 0.9849 0.9849 1.0895 1.0895 1.2550 1.2550 1.3419 1.3419 1.6778 1.6778 1.8085 1.8085 1.8926 1.8926 2.0789 2.0789 2.1296 2.1296 2.1646 2.1646 2.4097 2.4097 2.6708 2.6708 2.8748 2.8748 2.9446 2.9446 2.9967 2.9967 3.0970 3.0970 3.2352 3.2352 3.2921 3.2921 3.4322 3.4322 3.4991 3.4991 3.6135 3.6135 3.7006 3.7006 3.7811 3.7811 3.8710 3.8710 3.9511 3.9511 4.0568 4.0568 4.1734 4.1734 4.3035 4.3035 4.4321 4.4321 4.5545 4.5545 4.6820 4.6820 4.7506 4.7506 5.1506 5.1506 5.1894 5.1894 5.2339 5.2339 5.2692 5.2692 7.7309 7.7309 7.8127 7.8127 8.0407 8.0407 8.1166 8.1166 8.2356 8.2356 8.2813 8.2813 8.4112 8.4112 8.5682 8.5682 8.7619 8.7619 8.9238 8.9238 9.2828 9.2828 9.3011 9.3011 9.6893 9.6893 9.8330 9.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 16976 PWs) bands (ev): -8.7023 -8.7023 -8.6816 -8.6816 -8.5801 -8.5801 -8.5749 -8.5749 -7.4172 -7.4172 -7.3358 -7.3358 -6.9677 -6.9677 -6.7777 -6.7777 -6.4166 -6.4166 -6.3370 -6.3370 -6.3115 -6.3115 -6.2988 -6.2988 -3.1693 -3.1693 -3.0735 -3.0735 -2.6496 -2.6496 -2.5606 -2.5606 -2.5111 -2.5111 -2.4515 -2.4515 -2.3122 -2.3122 -2.2856 -2.2856 -2.2760 -2.2760 -2.2418 -2.2418 -2.1908 -2.1908 -2.1205 -2.1205 -1.8627 -1.8627 -1.8382 -1.8382 -1.7129 -1.7129 -1.6564 -1.6564 -1.6471 -1.6471 -1.6260 -1.6260 -1.6204 -1.6204 -1.6057 -1.6057 -1.5882 -1.5882 -1.5484 -1.5484 -1.5162 -1.5162 -1.4859 -1.4859 0.5683 0.5683 0.7958 0.7958 0.9970 0.9970 1.2619 1.2619 1.3566 1.3566 1.4959 1.4959 1.6048 1.6048 1.6604 1.6604 1.9030 1.9030 1.9633 1.9633 2.0522 2.0522 2.2359 2.2359 2.3988 2.3988 2.6680 2.6680 2.7196 2.7196 2.7941 2.7941 3.1256 3.1256 3.2171 3.2171 3.2720 3.2720 3.3128 3.3128 3.3287 3.3287 3.5163 3.5163 3.5522 3.5522 3.5736 3.5736 3.6392 3.6392 3.6587 3.6587 4.0436 4.0436 4.1149 4.1149 4.3925 4.3925 4.4062 4.4062 4.6767 4.6767 4.6921 4.6921 4.7115 4.7115 4.8343 4.8343 5.1319 5.1319 5.1483 5.1483 7.8489 7.8489 8.1543 8.1543 8.3560 8.3560 8.4710 8.4710 8.5647 8.5647 8.7202 8.7202 8.8075 8.8075 8.9573 8.9573 9.0558 9.0558 9.2419 9.2419 9.4999 9.4999 9.6807 9.6807 9.8633 9.8633 9.9389 9.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1069 ( 16935 PWs) bands (ev): -8.6971 -8.6971 -8.6867 -8.6867 -8.5790 -8.5790 -8.5763 -8.5763 -7.4014 -7.4014 -7.3619 -7.3619 -6.9178 -6.9178 -6.8249 -6.8249 -6.3928 -6.3928 -6.3539 -6.3539 -6.3081 -6.3081 -6.3016 -6.3016 -3.1461 -3.1461 -3.0959 -3.0959 -2.6417 -2.6417 -2.5805 -2.5805 -2.5059 -2.5059 -2.4519 -2.4519 -2.3127 -2.3127 -2.2902 -2.2902 -2.2639 -2.2639 -2.2472 -2.2472 -2.1795 -2.1795 -2.1271 -2.1271 -1.8617 -1.8617 -1.8389 -1.8389 -1.7038 -1.7038 -1.6679 -1.6679 -1.6435 -1.6435 -1.6267 -1.6267 -1.6132 -1.6132 -1.6049 -1.6049 -1.5787 -1.5787 -1.5562 -1.5562 -1.5181 -1.5181 -1.4973 -1.4973 0.6413 0.6413 0.8467 0.8467 0.8755 0.8755 1.0912 1.0912 1.4332 1.4332 1.5340 1.5340 1.5724 1.5724 1.6752 1.6752 1.9964 1.9964 2.0779 2.0779 2.1499 2.1499 2.1735 2.1735 2.5190 2.5190 2.6488 2.6488 2.7384 2.7384 2.7605 2.7605 2.8326 2.8326 2.9407 2.9407 3.1828 3.1828 3.2359 3.2359 3.4410 3.4410 3.4708 3.4708 3.5315 3.5315 3.6063 3.6063 3.9159 3.9159 3.9418 3.9418 4.0610 4.0610 4.1500 4.1500 4.2625 4.2625 4.3277 4.3277 4.6759 4.6759 4.7217 4.7217 4.7379 4.7379 4.8020 4.8020 5.1210 5.1210 5.1656 5.1656 7.6842 7.6842 7.9188 7.9188 8.4024 8.4024 8.5807 8.5807 8.6503 8.6503 8.8648 8.8648 8.9205 8.9205 9.0098 9.0098 9.1730 9.1730 9.2568 9.2568 9.5352 9.5352 9.6524 9.6524 9.6896 9.6896 9.7878 9.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1388-0.0000 ( 16921 PWs) bands (ev): -8.6944 -8.6944 -8.6839 -8.6839 -8.5794 -8.5794 -8.5769 -8.5769 -7.4065 -7.4065 -7.3662 -7.3662 -6.9185 -6.9185 -6.8230 -6.8230 -6.4009 -6.4009 -6.3657 -6.3657 -6.2994 -6.2994 -6.2976 -6.2976 -3.1304 -3.1304 -3.0842 -3.0842 -2.6314 -2.6314 -2.5775 -2.5775 -2.4307 -2.4307 -2.4037 -2.4037 -2.3318 -2.3318 -2.3144 -2.3144 -2.2775 -2.2775 -2.2550 -2.2550 -2.1806 -2.1806 -2.1443 -2.1443 -1.8074 -1.8074 -1.7917 -1.7917 -1.7075 -1.7075 -1.6907 -1.6907 -1.6517 -1.6517 -1.6421 -1.6421 -1.6216 -1.6216 -1.6140 -1.6140 -1.5926 -1.5926 -1.5738 -1.5738 -1.5468 -1.5468 -1.5175 -1.5175 0.6751 0.6751 0.8477 0.8477 0.9997 0.9997 1.1059 1.1059 1.1879 1.1879 1.2855 1.2855 1.5179 1.5179 1.6971 1.6971 1.8374 1.8374 1.9067 1.9067 2.2312 2.2312 2.2718 2.2718 2.4505 2.4505 2.5342 2.5342 2.7982 2.7982 2.9000 2.9000 3.0538 3.0538 3.1868 3.1868 3.2465 3.2465 3.3207 3.3207 3.3934 3.3934 3.5484 3.5484 3.6231 3.6231 3.6868 3.6868 3.7655 3.7655 3.9821 3.9821 3.9978 3.9978 4.1487 4.1487 4.2643 4.2643 4.3448 4.3448 4.5787 4.5787 4.7653 4.7653 4.7978 4.7978 4.9070 4.9070 5.0318 5.0318 5.2330 5.2330 7.9320 7.9320 7.9766 7.9766 8.2319 8.2319 8.3961 8.3961 8.4583 8.4583 8.6144 8.6144 8.6943 8.6943 8.8991 8.8991 9.1258 9.1258 9.2589 9.2589 9.5654 9.5654 9.6321 9.6321 9.6989 9.6989 9.8880 9.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1388 0.1069 ( 16925 PWs) bands (ev): -8.6914 -8.6914 -8.6861 -8.6861 -8.5793 -8.5793 -8.5780 -8.5780 -7.3977 -7.3977 -7.3777 -7.3777 -6.8942 -6.8942 -6.8468 -6.8468 -6.3889 -6.3889 -6.3710 -6.3710 -6.3015 -6.3015 -6.2998 -6.2998 -3.1186 -3.1186 -3.0943 -3.0943 -2.6222 -2.6222 -2.5894 -2.5894 -2.4301 -2.4301 -2.4032 -2.4032 -2.3277 -2.3277 -2.3187 -2.3187 -2.2756 -2.2756 -2.2612 -2.2612 -2.1738 -2.1738 -2.1498 -2.1498 -1.8045 -1.8045 -1.7947 -1.7947 -1.7031 -1.7031 -1.6885 -1.6885 -1.6526 -1.6526 -1.6451 -1.6451 -1.6222 -1.6222 -1.6170 -1.6170 -1.5939 -1.5939 -1.5828 -1.5828 -1.5350 -1.5350 -1.5195 -1.5195 0.7287 0.7287 0.8558 0.8558 0.9218 0.9218 1.0440 1.0440 1.2446 1.2446 1.3220 1.3220 1.6579 1.6579 1.8080 1.8080 1.8348 1.8348 1.8822 1.8822 2.0126 2.0126 2.1009 2.1009 2.4705 2.4705 2.6058 2.6058 2.6950 2.6950 2.8452 2.8452 3.0046 3.0046 3.2004 3.2004 3.2443 3.2443 3.3762 3.3762 3.4950 3.4950 3.5578 3.5578 3.7074 3.7074 3.7272 3.7272 3.9287 3.9287 3.9627 3.9627 4.0712 4.0712 4.1792 4.1792 4.3162 4.3162 4.3341 4.3341 4.5395 4.5395 4.5986 4.5986 4.7319 4.7319 4.8781 4.8781 5.0269 5.0269 5.1479 5.1479 7.8567 7.8567 8.1103 8.1103 8.2161 8.2161 8.4053 8.4053 8.5063 8.5063 8.6674 8.6674 8.7942 8.7942 8.9467 8.9467 9.1005 9.1005 9.1813 9.1813 9.5374 9.5374 9.6052 9.6052 9.7286 9.7286 9.8644 9.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16964 PWs) bands (ev): -8.6046 -8.6046 -8.6046 -8.6046 -8.6000 -8.6000 -8.6000 -8.6000 -6.8163 -6.8163 -6.8163 -6.8163 -6.7502 -6.7502 -6.7502 -6.7502 -6.5867 -6.5867 -6.5867 -6.5867 -6.4230 -6.4230 -6.4230 -6.4230 -3.0346 -3.0346 -3.0346 -3.0346 -2.9306 -2.9306 -2.9306 -2.9306 -2.5205 -2.5205 -2.5205 -2.5205 -2.2902 -2.2902 -2.2902 -2.2902 -2.2365 -2.2365 -2.2365 -2.2365 -2.2010 -2.2010 -2.2010 -2.2010 -1.8674 -1.8674 -1.8674 -1.8674 -1.6896 -1.6896 -1.6896 -1.6896 -1.6173 -1.6173 -1.6173 -1.6173 -1.5818 -1.5818 -1.5818 -1.5818 -1.5276 -1.5276 -1.5276 -1.5276 -1.5093 -1.5093 -1.5093 -1.5093 0.5368 0.5368 0.5368 0.5368 0.9843 0.9843 0.9843 0.9843 1.1530 1.1530 1.1530 1.1530 1.3012 1.3012 1.3012 1.3012 2.0949 2.0949 2.0949 2.0949 2.1961 2.1961 2.1961 2.1961 2.4911 2.4911 2.4911 2.4911 2.6937 2.6937 2.6937 2.6937 3.1023 3.1023 3.1023 3.1023 3.2486 3.2486 3.2486 3.2486 3.2862 3.2862 3.2862 3.2862 3.4742 3.4742 3.4742 3.4742 3.7274 3.7274 3.7274 3.7274 4.0399 4.0399 4.0399 4.0399 4.1327 4.1327 4.1327 4.1327 4.3851 4.3851 4.3851 4.3851 4.5533 4.5533 4.5533 4.5533 5.0758 5.0758 5.0758 5.0758 8.0541 8.0541 8.0541 8.0541 8.3043 8.3043 8.3043 8.3043 8.7886 8.7886 8.7886 8.7886 9.0955 9.0955 9.0955 9.0955 9.3111 9.3111 9.3111 9.3111 9.4003 9.4003 9.4003 9.4003 9.9845 9.9845 9.9845 9.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1069 ( 16970 PWs) bands (ev): -8.6045 -8.6045 -8.6045 -8.6045 -8.6001 -8.6001 -8.6001 -8.6001 -6.8137 -6.8137 -6.8135 -6.8135 -6.7561 -6.7561 -6.7558 -6.7558 -6.5815 -6.5815 -6.5814 -6.5814 -6.4252 -6.4252 -6.4251 -6.4251 -3.0431 -3.0431 -3.0429 -3.0429 -2.9204 -2.9204 -2.9202 -2.9202 -2.5213 -2.5213 -2.5211 -2.5211 -2.2972 -2.2972 -2.2938 -2.2938 -2.2360 -2.2360 -2.2344 -2.2344 -2.1989 -2.1989 -2.1966 -2.1966 -1.8697 -1.8697 -1.8693 -1.8693 -1.6897 -1.6897 -1.6896 -1.6896 -1.6164 -1.6164 -1.6109 -1.6109 -1.5867 -1.5867 -1.5806 -1.5806 -1.5287 -1.5287 -1.5248 -1.5248 -1.5066 -1.5066 -1.5041 -1.5041 0.4881 0.4881 0.4918 0.4918 0.9479 0.9479 0.9565 0.9565 1.2180 1.2180 1.2455 1.2455 1.3066 1.3066 1.3099 1.3099 2.0726 2.0726 2.0739 2.0739 2.1593 2.1593 2.1961 2.1961 2.5446 2.5446 2.6028 2.6028 2.7805 2.7805 2.7932 2.7932 2.9408 2.9408 2.9942 2.9942 3.2304 3.2304 3.2380 3.2380 3.3077 3.3077 3.3300 3.3300 3.5079 3.5079 3.5287 3.5287 3.6669 3.6669 3.6704 3.6704 3.9471 3.9471 3.9690 3.9690 4.0713 4.0713 4.0718 4.0718 4.4724 4.4724 4.4757 4.4757 4.6117 4.6117 4.6117 4.6117 5.0325 5.0325 5.0367 5.0367 8.0955 8.0955 8.1540 8.1540 8.3379 8.3379 8.3476 8.3476 8.6081 8.6081 8.7661 8.7661 9.1166 9.1166 9.1256 9.1256 9.2365 9.2365 9.3013 9.3013 9.5654 9.5654 9.6358 9.6358 9.8835 9.8835 9.9147 9.9147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1388 0.0000 ( 16922 PWs) bands (ev): -8.6030 -8.6030 -8.6030 -8.6030 -8.6007 -8.6007 -8.6007 -8.6007 -6.7963 -6.7963 -6.7963 -6.7963 -6.7642 -6.7642 -6.7642 -6.7642 -6.5549 -6.5549 -6.5549 -6.5549 -6.4724 -6.4724 -6.4724 -6.4724 -2.9981 -2.9981 -2.9981 -2.9981 -2.9452 -2.9452 -2.9452 -2.9452 -2.4526 -2.4526 -2.4526 -2.4526 -2.3408 -2.3408 -2.3408 -2.3408 -2.2249 -2.2249 -2.2249 -2.2249 -2.2045 -2.2045 -2.2045 -2.2045 -1.8158 -1.8158 -1.8158 -1.8158 -1.7116 -1.7116 -1.7116 -1.7116 -1.6352 -1.6352 -1.6352 -1.6352 -1.6089 -1.6089 -1.6089 -1.6089 -1.5214 -1.5214 -1.5214 -1.5214 -1.5121 -1.5121 -1.5121 -1.5121 0.5934 0.5934 0.5934 0.5934 0.8233 0.8233 0.8233 0.8233 1.2670 1.2670 1.2670 1.2670 1.3054 1.3054 1.3054 1.3054 1.9218 1.9218 1.9218 1.9218 2.0222 2.0222 2.0222 2.0222 2.6223 2.6223 2.6223 2.6223 2.6572 2.6572 2.6572 2.6572 2.9472 2.9472 2.9472 2.9472 3.0369 3.0369 3.0369 3.0369 3.5881 3.5881 3.5881 3.5881 3.6875 3.6875 3.6875 3.6875 3.8643 3.8643 3.8643 3.8643 3.9245 3.9245 3.9245 3.9245 4.3420 4.3420 4.3420 4.3420 4.4000 4.4000 4.4000 4.4000 4.6794 4.6794 4.6794 4.6794 5.0010 5.0010 5.0010 5.0010 8.0082 8.0082 8.0082 8.0082 8.2702 8.2702 8.2702 8.2702 8.5507 8.5507 8.5507 8.5507 8.8119 8.8119 8.8119 8.8119 9.4167 9.4167 9.4167 9.4167 9.4842 9.4842 9.4842 9.4842 9.9772 9.9772 9.9773 9.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1388 0.1069 ( 16938 PWs) bands (ev): -8.6029 -8.6029 -8.6029 -8.6029 -8.6008 -8.6008 -8.6008 -8.6008 -6.7946 -6.7946 -6.7945 -6.7945 -6.7668 -6.7668 -6.7667 -6.7667 -6.5528 -6.5528 -6.5527 -6.5527 -6.4738 -6.4738 -6.4737 -6.4737 -3.0027 -3.0027 -3.0025 -3.0025 -2.9408 -2.9408 -2.9407 -2.9407 -2.4517 -2.4517 -2.4514 -2.4514 -2.3397 -2.3397 -2.3392 -2.3392 -2.2286 -2.2286 -2.2275 -2.2275 -2.2039 -2.2039 -2.2028 -2.2028 -1.8163 -1.8163 -1.8158 -1.8158 -1.7106 -1.7106 -1.7086 -1.7086 -1.6320 -1.6320 -1.6314 -1.6314 -1.6104 -1.6104 -1.6097 -1.6097 -1.5238 -1.5238 -1.5216 -1.5216 -1.5136 -1.5136 -1.5116 -1.5116 0.5531 0.5531 0.5568 0.5568 0.8266 0.8266 0.8284 0.8284 1.1792 1.1792 1.1844 1.1844 1.4366 1.4366 1.4562 1.4562 1.8996 1.8996 1.9103 1.9103 1.9827 1.9827 2.0074 2.0074 2.6408 2.6408 2.6619 2.6619 2.7734 2.7734 2.7865 2.7865 2.9402 2.9402 2.9619 2.9619 3.1033 3.1033 3.1399 3.1399 3.3194 3.3194 3.3222 3.3222 3.6389 3.6389 3.6560 3.6560 3.8662 3.8662 3.8680 3.8680 3.9199 3.9199 3.9264 3.9264 4.2854 4.2854 4.2902 4.2902 4.3809 4.3809 4.3850 4.3850 4.7773 4.7773 4.7808 4.7808 5.0774 5.0774 5.0785 5.0785 7.9940 7.9940 8.0101 8.0101 8.2094 8.2094 8.2429 8.2429 8.5673 8.5673 8.6679 8.6679 8.8753 8.8753 8.8765 8.8765 9.2228 9.2228 9.2349 9.2349 9.3705 9.3705 9.4313 9.4313 10.0662 10.0662 10.0795 10.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5392 ev ! total energy = -787.82886586 Ry Harris-Foulkes estimate = -787.82886585 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.58994520 Ry hartree contribution = 185.78216356 Ry xc contribution = -224.55475485 Ry ewald contribution = -548.46632937 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdSbS2Cl.save init_run : 8.62s CPU 9.19s WALL ( 1 calls) electrons : 315.15s CPU 327.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 6.86s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 261.73s CPU 263.53s WALL ( 13 calls) sum_band : 44.66s CPU 50.37s WALL ( 13 calls) v_of_rho : 0.42s CPU 0.41s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.38s CPU 0.38s WALL ( 13 calls) newd : 8.37s CPU 13.78s WALL ( 13 calls) mix_rho : 0.26s CPU 0.27s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.66s WALL ( 432 calls) cegterg : 248.41s CPU 250.09s WALL ( 208 calls) Called by sum_band: sum_band:bec : 5.26s CPU 5.25s WALL ( 208 calls) addusdens : 7.33s CPU 12.73s WALL ( 13 calls) Called by *egterg: h_psi : 155.12s CPU 156.64s WALL ( 866 calls) s_psi : 25.05s CPU 25.01s WALL ( 866 calls) g_psi : 0.16s CPU 0.19s WALL ( 642 calls) cdiaghg : 46.38s CPU 46.59s WALL ( 834 calls) cegterg:over : 11.52s CPU 11.51s WALL ( 642 calls) cegterg:upda : 7.47s CPU 7.47s WALL ( 642 calls) cegterg:last : 3.06s CPU 3.05s WALL ( 208 calls) cdiaghg:chol : 2.11s CPU 2.17s WALL ( 834 calls) cdiaghg:inve : 1.83s CPU 1.78s WALL ( 834 calls) cdiaghg:para : 3.45s CPU 3.65s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 115.21s CPU 116.71s WALL ( 866 calls) h_psi:vnl : 39.62s CPU 39.61s WALL ( 866 calls) add_vuspsi : 19.90s CPU 19.86s WALL ( 866 calls) General routines calbec : 26.79s CPU 26.79s WALL ( 1074 calls) fft : 1.13s CPU 1.09s WALL ( 397 calls) ffts : 0.07s CPU 0.08s WALL ( 104 calls) fftw : 127.73s CPU 129.32s WALL ( 468672 calls) interpolate : 0.38s CPU 0.38s WALL ( 104 calls) Parallel routines fft_scatter : 87.89s CPU 88.97s WALL ( 469173 calls) PWSCF : 5m37.64s CPU 5m55.64s WALL This run was terminated on: 6: 3:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=