Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:14 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 27 8 7419 918 150 Max 112 28 9 7426 940 157 Sum 4009 1001 293 267163 33409 5439 bravais-lattice index = 14 lattice parameter (alat) = 8.8779 a.u. unit-cell volume = 979.1453 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 40.0000 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)= 8.877933 celldm(2)= 1.003193 celldm(3)= 1.394849 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 1.003193 0.000000 ) a(3) = ( 0.000000 0.000000 1.394849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996817 -0.000000 ) b(3) = ( 0.000000 0.000000 0.716924 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6974244 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5015964 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5015964 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6974244 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6974244 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5015964 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5015964 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6974244 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1792309), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3584618), wk = 0.0069444 k( 4) = ( 0.0000000 0.1661362 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1661362 0.1792309), wk = 0.0277778 k( 6) = ( 0.0000000 0.1661362 -0.3584618), wk = 0.0138889 k( 7) = ( 0.0000000 0.3322724 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3322724 0.1792309), wk = 0.0277778 k( 9) = ( 0.0000000 0.3322724 -0.3584618), wk = 0.0138889 k( 10) = ( 0.0000000 -0.4984087 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.4984087 0.1792309), wk = 0.0138889 k( 12) = ( 0.0000000 -0.4984087 -0.3584618), wk = 0.0069444 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.1792309), wk = 0.0277778 k( 15) = ( 0.1666667 -0.0000000 -0.3584618), wk = 0.0138889 k( 16) = ( 0.1666667 0.1661362 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.1661362 0.1792309), wk = 0.0555556 k( 18) = ( 0.1666667 0.1661362 -0.3584618), wk = 0.0277778 k( 19) = ( 0.1666667 0.3322724 -0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.3322724 0.1792309), wk = 0.0555556 k( 21) = ( 0.1666667 0.3322724 -0.3584618), wk = 0.0277778 k( 22) = ( 0.1666667 -0.4984087 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4984087 0.1792309), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4984087 -0.3584618), wk = 0.0138889 k( 25) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 -0.0000000 0.1792309), wk = 0.0277778 k( 27) = ( 0.3333333 -0.0000000 -0.3584618), wk = 0.0138889 k( 28) = ( 0.3333333 0.1661362 -0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.1661362 0.1792309), wk = 0.0555556 k( 30) = ( 0.3333333 0.1661362 -0.3584618), wk = 0.0277778 k( 31) = ( 0.3333333 0.3322724 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.3322724 0.1792309), wk = 0.0555556 k( 33) = ( 0.3333333 0.3322724 -0.3584618), wk = 0.0277778 k( 34) = ( 0.3333333 -0.4984087 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.4984087 0.1792309), wk = 0.0277778 k( 36) = ( 0.3333333 -0.4984087 -0.3584618), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.1792309), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.3584618), wk = 0.0069444 k( 40) = ( -0.5000000 0.1661362 0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1661362 0.1792309), wk = 0.0277778 k( 42) = ( -0.5000000 0.1661362 -0.3584618), wk = 0.0138889 k( 43) = ( -0.5000000 0.3322724 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3322724 0.1792309), wk = 0.0277778 k( 45) = ( -0.5000000 0.3322724 -0.3584618), wk = 0.0138889 k( 46) = ( -0.5000000 -0.4984087 0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.4984087 0.1792309), wk = 0.0138889 k( 48) = ( -0.5000000 -0.4984087 -0.3584618), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0555556 k( 30) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0277778 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 33) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 34) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 40) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 42) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 43) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 48) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 267163 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 33409 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 246, 44) NL pseudopotentials 0.26 Mb ( 123, 136) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.06 Mb ( 7421) G-vector shells 0.03 Mb ( 3766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 246, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 35.99221, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.1 total cpu time spent up to now is 12.1 secs total energy = -242.31345294 Ry Harris-Foulkes estimate = -242.48576184 Ry estimated scf accuracy < 0.27500704 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.3 secs total energy = -242.32137761 Ry Harris-Foulkes estimate = -242.54706480 Ry estimated scf accuracy < 0.53411252 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 21.9 secs total energy = -242.42674814 Ry Harris-Foulkes estimate = -242.43507390 Ry estimated scf accuracy < 0.01948698 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 3.5 total cpu time spent up to now is 27.4 secs total energy = -242.43176035 Ry Harris-Foulkes estimate = -242.43169318 Ry estimated scf accuracy < 0.00026471 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-07, avg # of iterations = 5.6 total cpu time spent up to now is 34.5 secs total energy = -242.43187383 Ry Harris-Foulkes estimate = -242.43187551 Ry estimated scf accuracy < 0.00001496 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 2.9 total cpu time spent up to now is 39.7 secs total energy = -242.43187871 Ry Harris-Foulkes estimate = -242.43187861 Ry estimated scf accuracy < 0.00000056 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 45.8 secs total energy = -242.43187908 Ry Harris-Foulkes estimate = -242.43187910 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.1 total cpu time spent up to now is 50.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4165 PWs) bands (ev): -8.6219 -8.6219 -8.3454 -8.3454 -6.0209 -6.0209 -5.9969 -5.9969 -5.9928 -5.9928 -5.9566 -5.9566 -5.3312 -5.3312 -5.3061 -5.3061 -5.3002 -5.3002 -5.2886 -5.2886 -5.2764 -5.2764 -5.2451 -5.2451 0.4284 0.4284 0.6007 0.6007 1.1708 1.1708 1.2890 1.2890 1.6270 1.6270 1.8324 1.8324 2.1457 2.1457 2.1750 2.1750 6.8500 6.8500 8.3545 8.3545 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 0.0302 0.0302 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1792 ( 4161 PWs) bands (ev): -8.5787 -8.5787 -8.3826 -8.3826 -6.0161 -6.0161 -5.9955 -5.9955 -5.9939 -5.9939 -5.9689 -5.9689 -5.3263 -5.3263 -5.3074 -5.3074 -5.2964 -5.2964 -5.2906 -5.2906 -5.2775 -5.2775 -5.2613 -5.2613 0.2687 0.2687 0.4801 0.4801 1.2566 1.2566 1.3920 1.3920 1.4252 1.4252 1.7347 1.7347 2.4304 2.4304 2.6233 2.6233 6.7347 6.7347 8.3586 8.3586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3585 ( 4136 PWs) bands (ev): -8.4776 -8.4776 -8.4776 -8.4776 -6.0013 -6.0013 -6.0013 -6.0013 -5.9894 -5.9894 -5.9894 -5.9894 -5.3112 -5.3112 -5.3112 -5.3112 -5.2961 -5.2961 -5.2961 -5.2961 -5.2783 -5.2783 -5.2783 -5.2783 0.2566 0.2566 0.2566 0.2566 1.3757 1.3757 1.3757 1.3757 1.5021 1.5021 1.5021 1.5021 2.8676 2.8676 2.8676 2.8676 7.0496 7.0496 7.0496 7.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1661-0.0000 ( 4184 PWs) bands (ev): -8.5821 -8.5821 -8.3399 -8.3399 -6.0205 -6.0205 -5.9981 -5.9981 -5.9939 -5.9939 -5.9653 -5.9653 -5.3311 -5.3311 -5.3110 -5.3110 -5.2971 -5.2971 -5.2904 -5.2904 -5.2801 -5.2801 -5.2561 -5.2561 0.2843 0.2843 0.5193 0.5193 0.5497 0.5497 1.4704 1.4704 1.5200 1.5200 2.0630 2.0630 2.4534 2.4534 2.8468 2.8468 6.9152 6.9152 7.3135 7.3135 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 0.9313 0.9313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1661 0.1792 ( 4176 PWs) bands (ev): -8.5433 -8.5433 -8.3714 -8.3714 -6.0171 -6.0171 -5.9969 -5.9969 -5.9947 -5.9947 -5.9758 -5.9758 -5.3283 -5.3283 -5.3079 -5.3079 -5.2985 -5.2985 -5.2912 -5.2912 -5.2828 -5.2828 -5.2680 -5.2680 0.0530 0.0530 0.1333 0.1333 1.1775 1.1775 1.4496 1.4496 1.5082 1.5082 2.0154 2.0154 2.7493 2.7493 2.9624 2.9624 6.5957 6.5957 7.5953 7.5953 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1661-0.3585 ( 4160 PWs) bands (ev): -8.4538 -8.4538 -8.4538 -8.4538 -6.0044 -6.0044 -6.0044 -6.0044 -5.9918 -5.9918 -5.9906 -5.9906 -5.3156 -5.3156 -5.3141 -5.3141 -5.2997 -5.2997 -5.2941 -5.2941 -5.2849 -5.2849 -5.2792 -5.2792 -0.0553 -0.0553 -0.0546 -0.0546 1.4418 1.4418 1.4663 1.4663 1.7151 1.7151 1.7411 1.7411 3.0963 3.0963 3.0975 3.0975 6.6524 6.6524 6.6716 6.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3323-0.0000 ( 4190 PWs) bands (ev): -8.4861 -8.4861 -8.3428 -8.3428 -6.0177 -6.0177 -6.0002 -6.0002 -5.9971 -5.9971 -5.9862 -5.9862 -5.3309 -5.3309 -5.3123 -5.3123 -5.3060 -5.3060 -5.2968 -5.2968 -5.2824 -5.2824 -5.2735 -5.2735 -0.1687 -0.1687 -0.0960 -0.0960 0.8768 0.8768 1.6630 1.6630 1.6699 1.6699 1.7710 1.7710 3.3073 3.3073 3.8108 3.8108 6.1449 6.1449 6.8905 6.8905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3323 0.1792 ( 4170 PWs) bands (ev): -8.4604 -8.4604 -8.3587 -8.3587 -6.0180 -6.0180 -6.0006 -6.0006 -5.9973 -5.9973 -5.9908 -5.9908 -5.3321 -5.3321 -5.3119 -5.3119 -5.3062 -5.3062 -5.2954 -5.2954 -5.2895 -5.2895 -5.2765 -5.2765 -0.3535 -0.3535 -0.3345 -0.3345 1.3559 1.3559 1.6349 1.6349 1.6855 1.6855 2.0201 2.0201 3.3623 3.3623 3.8357 3.8357 5.8661 5.8661 6.5172 6.5172 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3323-0.3585 ( 4194 PWs) bands (ev): -8.4047 -8.4047 -8.4047 -8.4047 -6.0120 -6.0120 -6.0118 -6.0118 -5.9949 -5.9949 -5.9939 -5.9939 -5.3275 -5.3275 -5.3229 -5.3229 -5.3007 -5.3007 -5.2969 -5.2969 -5.2871 -5.2871 -5.2865 -5.2865 -0.4948 -0.4948 -0.4948 -0.4948 1.6512 1.6512 1.6639 1.6639 1.9667 1.9667 1.9793 1.9793 3.6898 3.6898 3.6940 3.6940 5.7223 5.7223 5.7246 5.7246 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4984 0.0000 ( 4170 PWs) bands (ev): -8.3906 -8.3906 -8.3906 -8.3906 -6.0074 -6.0074 -6.0074 -6.0074 -5.9995 -5.9995 -5.9995 -5.9995 -5.3225 -5.3225 -5.3225 -5.3225 -5.3083 -5.3083 -5.3083 -5.3083 -5.2790 -5.2790 -5.2790 -5.2790 -0.3353 -0.3353 -0.3353 -0.3353 1.3254 1.3254 1.3254 1.3254 1.7751 1.7751 1.7751 1.7751 4.0449 4.0449 4.0449 4.0449 5.9203 5.9203 5.9203 5.9203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4984 0.1792 ( 4156 PWs) bands (ev): -8.3853 -8.3853 -8.3848 -8.3848 -6.0156 -6.0156 -6.0082 -6.0082 -5.9981 -5.9981 -5.9968 -5.9968 -5.3280 -5.3280 -5.3273 -5.3273 -5.3062 -5.3062 -5.2998 -5.2998 -5.2898 -5.2898 -5.2778 -5.2778 -0.5257 -0.5257 -0.5243 -0.5243 1.6681 1.6681 1.6907 1.6907 1.7812 1.7812 1.8062 1.8062 4.0931 4.0931 4.0988 4.0988 5.5742 5.5742 5.5878 5.5878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4984-0.3585 ( 4176 PWs) bands (ev): -8.3794 -8.3794 -8.3794 -8.3794 -6.0161 -6.0161 -6.0161 -6.0161 -5.9959 -5.9959 -5.9959 -5.9959 -5.3315 -5.3315 -5.3315 -5.3315 -5.2998 -5.2998 -5.2998 -5.2998 -5.2880 -5.2880 -5.2880 -5.2880 -0.6720 -0.6720 -0.6720 -0.6720 1.7819 1.7819 1.7819 1.7819 2.0467 2.0467 2.0467 2.0467 4.2773 4.2773 4.2773 4.2773 4.9723 4.9723 4.9723 4.9723 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 0.9783 0.9783 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4184 PWs) bands (ev): -8.5906 -8.5906 -8.3273 -8.3273 -6.0216 -6.0216 -5.9968 -5.9968 -5.9946 -5.9946 -5.9655 -5.9655 -5.3317 -5.3317 -5.3080 -5.3080 -5.3000 -5.3000 -5.2927 -5.2927 -5.2804 -5.2804 -5.2544 -5.2544 -0.1141 -0.1141 0.5420 0.5420 1.0663 1.0663 1.2832 1.2832 1.8898 1.8898 2.1069 2.1069 2.1634 2.1634 2.8066 2.8066 6.4785 6.4785 7.7408 7.7408 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 0.3504 0.3504 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1792 ( 4176 PWs) bands (ev): -8.5494 -8.5494 -8.3626 -8.3626 -6.0180 -6.0180 -5.9966 -5.9966 -5.9950 -5.9950 -5.9748 -5.9748 -5.3292 -5.3292 -5.3086 -5.3086 -5.2957 -5.2957 -5.2945 -5.2945 -5.2833 -5.2833 -5.2655 -5.2655 -0.1551 -0.1551 0.3086 0.3086 1.1719 1.1719 1.3700 1.3700 1.7798 1.7798 1.8377 1.8377 2.7841 2.7841 2.9754 2.9754 6.3967 6.3968 7.8613 7.8614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3585 ( 4160 PWs) bands (ev): -8.4531 -8.4531 -8.4531 -8.4531 -6.0057 -6.0057 -6.0057 -6.0057 -5.9894 -5.9894 -5.9894 -5.9894 -5.3170 -5.3170 -5.3170 -5.3170 -5.2961 -5.2961 -5.2961 -5.2961 -5.2800 -5.2800 -5.2800 -5.2800 -0.0488 -0.0488 -0.0488 -0.0488 1.4947 1.4947 1.4947 1.4947 1.5896 1.5896 1.5896 1.5896 3.1789 3.1789 3.1789 3.1789 6.9417 6.9417 6.9417 6.9417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1661-0.0000 ( 4191 PWs) bands (ev): -8.5567 -8.5567 -8.3269 -8.3269 -6.0205 -6.0205 -5.9981 -5.9981 -5.9945 -5.9945 -5.9667 -5.9667 -5.3309 -5.3309 -5.3127 -5.3127 -5.2953 -5.2953 -5.2921 -5.2921 -5.2831 -5.2831 -5.2549 -5.2549 -0.0966 -0.0966 0.6435 0.6435 0.6617 0.6617 1.1873 1.1873 1.5450 1.5450 2.0234 2.0234 2.7372 2.7372 3.2703 3.2703 6.5647 6.5647 6.9681 6.9682 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1661 0.1792 ( 4183 PWs) bands (ev): -8.5198 -8.5198 -8.3568 -8.3568 -6.0183 -6.0183 -6.0003 -6.0003 -5.9925 -5.9925 -5.9741 -5.9741 -5.3301 -5.3301 -5.3104 -5.3104 -5.2994 -5.2994 -5.2908 -5.2908 -5.2843 -5.2843 -5.2632 -5.2632 -0.1590 -0.1590 0.1564 0.1564 1.0809 1.0809 1.3266 1.3266 1.4348 1.4348 2.0868 2.0868 3.0468 3.0468 3.3283 3.3283 6.3606 6.3606 7.0339 7.0339 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 0.7023 0.7023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1661-0.3585 ( 4168 PWs) bands (ev): -8.4349 -8.4349 -8.4349 -8.4349 -6.0100 -6.0100 -6.0085 -6.0085 -5.9876 -5.9876 -5.9849 -5.9849 -5.3222 -5.3222 -5.3180 -5.3180 -5.2976 -5.2976 -5.2961 -5.2961 -5.2788 -5.2788 -5.2745 -5.2745 -0.1314 -0.1314 -0.1310 -0.1310 1.1934 1.1934 1.2029 1.2029 1.8669 1.8669 1.8800 1.8800 3.3895 3.3895 3.3940 3.3940 6.5744 6.5745 6.6001 6.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3323-0.0000 ( 4181 PWs) bands (ev): -8.4743 -8.4743 -8.3395 -8.3395 -6.0162 -6.0162 -6.0039 -6.0039 -5.9895 -5.9895 -5.9719 -5.9719 -5.3274 -5.3274 -5.3145 -5.3145 -5.3033 -5.3033 -5.2882 -5.2882 -5.2770 -5.2770 -5.2618 -5.2618 -0.1658 -0.1658 0.0630 0.0630 0.9560 0.9560 1.1751 1.1751 1.5473 1.5473 1.7615 1.7615 3.2787 3.2787 3.6529 3.6529 6.2407 6.2407 6.8811 6.8811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3323 0.1792 ( 4182 PWs) bands (ev): -8.4501 -8.4501 -8.3545 -8.3545 -6.0170 -6.0170 -6.0067 -6.0067 -5.9875 -5.9875 -5.9753 -5.9753 -5.3297 -5.3297 -5.3169 -5.3169 -5.3004 -5.3004 -5.2874 -5.2874 -5.2805 -5.2805 -5.2659 -5.2659 -0.2867 -0.2867 -0.1963 -0.1963 1.0801 1.0801 1.4129 1.4129 1.5390 1.5390 1.9735 1.9735 3.4259 3.4259 3.6847 3.6847 6.0476 6.0476 6.3119 6.3119 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3323-0.3585 ( 4176 PWs) bands (ev): -8.3977 -8.3977 -8.3977 -8.3977 -6.0142 -6.0142 -6.0132 -6.0132 -5.9832 -5.9832 -5.9810 -5.9810 -5.3285 -5.3285 -5.3229 -5.3229 -5.2948 -5.2948 -5.2906 -5.2906 -5.2762 -5.2762 -5.2761 -5.2761 -0.3802 -0.3802 -0.3802 -0.3802 1.2406 1.2406 1.2468 1.2468 1.9782 1.9782 1.9867 1.9867 3.6924 3.6924 3.6937 3.6937 5.8087 5.8087 5.8111 5.8111 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4984 0.0000 ( 4192 PWs) bands (ev): -8.3892 -8.3892 -8.3892 -8.3892 -6.0100 -6.0100 -6.0100 -6.0100 -5.9812 -5.9812 -5.9812 -5.9812 -5.3211 -5.3211 -5.3211 -5.3211 -5.2960 -5.2960 -5.2960 -5.2960 -5.2698 -5.2698 -5.2698 -5.2698 -0.2082 -0.2082 -0.2082 -0.2082 1.3600 1.3600 1.3600 1.3600 1.4444 1.4444 1.4444 1.4444 3.5444 3.5444 3.5444 3.5444 6.4904 6.4904 6.4904 6.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4984 0.1792 ( 4180 PWs) bands (ev): -8.3843 -8.3843 -8.3837 -8.3837 -6.0138 -6.0138 -6.0114 -6.0114 -5.9831 -5.9831 -5.9786 -5.9786 -5.3278 -5.3278 -5.3208 -5.3208 -5.2982 -5.2982 -5.2883 -5.2883 -5.2756 -5.2756 -5.2712 -5.2712 -0.3821 -0.3821 -0.3801 -0.3801 1.3648 1.3648 1.3671 1.3671 1.7398 1.7398 1.7417 1.7417 3.6110 3.6110 3.6140 3.6140 6.0127 6.0127 6.0205 6.0205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4984-0.3585 ( 4180 PWs) bands (ev): -8.3788 -8.3788 -8.3788 -8.3788 -6.0152 -6.0152 -6.0152 -6.0152 -5.9807 -5.9807 -5.9807 -5.9807 -5.3280 -5.3280 -5.3280 -5.3280 -5.2875 -5.2875 -5.2875 -5.2875 -5.2796 -5.2796 -5.2796 -5.2796 -0.5193 -0.5193 -0.5193 -0.5193 1.4032 1.4032 1.4032 1.4032 1.9544 1.9544 1.9544 1.9544 3.7715 3.7715 3.7715 3.7715 5.5057 5.5057 5.5057 5.5057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4190 PWs) bands (ev): -8.5245 -8.5245 -8.2914 -8.2914 -6.0217 -6.0217 -6.0011 -6.0011 -5.9964 -5.9964 -5.9841 -5.9841 -5.3332 -5.3332 -5.3233 -5.3233 -5.2978 -5.2978 -5.2933 -5.2933 -5.2864 -5.2864 -5.2725 -5.2725 -0.7831 -0.7831 0.5418 0.5418 0.8293 0.8293 1.5311 1.5311 1.9306 1.9306 2.0239 2.0239 3.2479 3.2479 3.6672 3.6672 5.8963 5.8963 6.6268 6.6268 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1792 ( 4170 PWs) bands (ev): -8.4880 -8.4880 -8.3226 -8.3226 -6.0211 -6.0211 -6.0051 -6.0051 -5.9950 -5.9950 -5.9853 -5.9853 -5.3377 -5.3377 -5.3162 -5.3162 -5.3053 -5.3053 -5.2909 -5.2909 -5.2864 -5.2864 -5.2751 -5.2751 -0.7383 -0.7383 0.0306 0.0306 1.1718 1.1718 1.6019 1.6019 1.9339 1.9339 2.0026 2.0026 3.5543 3.5543 3.7000 3.7000 5.7149 5.7149 6.8413 6.8413 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3585 ( 4190 PWs) bands (ev): -8.4027 -8.4027 -8.4027 -8.4027 -6.0145 -6.0145 -6.0145 -6.0145 -5.9905 -5.9905 -5.9905 -5.9905 -5.3299 -5.3299 -5.3299 -5.3299 -5.2969 -5.2969 -5.2969 -5.2969 -5.2816 -5.2816 -5.2816 -5.2816 -0.4976 -0.4976 -0.4976 -0.4976 1.6660 1.6660 1.6660 1.6660 1.7780 1.7780 1.7780 1.7780 3.7753 3.7753 3.7753 3.7753 6.4695 6.4695 6.4695 6.4695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1661-0.0000 ( 4185 PWs) bands (ev): -8.5034 -8.5034 -8.3016 -8.3016 -6.0186 -6.0186 -6.0050 -6.0050 -5.9877 -5.9877 -5.9716 -5.9716 -5.3319 -5.3319 -5.3155 -5.3155 -5.2997 -5.2997 -5.2850 -5.2850 -5.2812 -5.2812 -5.2618 -5.2618 -0.6452 -0.6452 0.6178 0.6178 0.9152 0.9152 1.1495 1.1495 1.6504 1.6504 1.8917 1.8917 3.1345 3.1345 3.6647 3.6647 6.0105 6.0105 6.5626 6.5626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1661 0.1792 ( 4183 PWs) bands (ev): -8.4710 -8.4710 -8.3278 -8.3278 -6.0188 -6.0188 -6.0077 -6.0077 -5.9863 -5.9863 -5.9735 -5.9735 -5.3333 -5.3333 -5.3167 -5.3167 -5.3014 -5.3014 -5.2860 -5.2860 -5.2795 -5.2795 -5.2637 -5.2637 -0.6017 -0.6017 0.1128 0.1128 0.9989 0.9989 1.4857 1.4857 1.5164 1.5164 2.0273 2.0273 3.4603 3.4603 3.6582 3.6582 5.8178 5.8178 6.6663 6.6663 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1661-0.3585 ( 4178 PWs) bands (ev): -8.3964 -8.3964 -8.3964 -8.3964 -6.0162 -6.0162 -6.0129 -6.0129 -5.9827 -5.9827 -5.9781 -5.9781 -5.3307 -5.3307 -5.3236 -5.3236 -5.2954 -5.2954 -5.2944 -5.2944 -5.2732 -5.2732 -5.2686 -5.2686 -0.3818 -0.3818 -0.3816 -0.3816 1.1924 1.1924 1.2000 1.2000 1.9331 1.9331 1.9485 1.9485 3.6741 3.6741 3.6879 3.6879 6.3773 6.3773 6.4162 6.4162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323-0.0000 ( 4180 PWs) bands (ev): -8.4500 -8.4500 -8.3336 -8.3336 -6.0137 -6.0137 -6.0074 -6.0074 -5.9667 -5.9667 -5.9537 -5.9537 -5.3270 -5.3270 -5.3141 -5.3141 -5.2927 -5.2927 -5.2765 -5.2765 -5.2559 -5.2559 -5.2431 -5.2431 -0.2852 -0.2852 0.5035 0.5035 0.7693 0.7693 1.1467 1.1467 1.2831 1.2831 1.7242 1.7242 2.5844 2.5844 3.1888 3.1888 6.3974 6.3974 6.9666 6.9666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.1792 ( 4185 PWs) bands (ev): -8.4291 -8.4291 -8.3465 -8.3465 -6.0147 -6.0147 -6.0096 -6.0096 -5.9664 -5.9664 -5.9545 -5.9545 -5.3286 -5.3286 -5.3151 -5.3151 -5.2967 -5.2967 -5.2759 -5.2759 -5.2547 -5.2547 -5.2442 -5.2442 -0.2581 -0.2581 0.1919 0.1919 0.6361 0.6361 1.1115 1.1115 1.5580 1.5580 1.7607 1.7607 2.9988 2.9988 3.1904 3.1904 6.2551 6.2551 6.8718 6.8718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323-0.3585 ( 4176 PWs) bands (ev): -8.3839 -8.3839 -8.3839 -8.3839 -6.0148 -6.0148 -6.0129 -6.0129 -5.9622 -5.9622 -5.9591 -5.9591 -5.3283 -5.3283 -5.3209 -5.3209 -5.2888 -5.2888 -5.2843 -5.2843 -5.2500 -5.2500 -5.2486 -5.2486 -0.1430 -0.1430 -0.1430 -0.1430 0.7875 0.7875 0.7917 0.7917 1.7975 1.7975 1.8070 1.8070 3.2931 3.2931 3.3010 3.3010 6.4197 6.4197 6.4303 6.4303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984 0.0000 ( 4206 PWs) bands (ev): -8.3864 -8.3864 -8.3864 -8.3864 -6.0099 -6.0099 -6.0099 -6.0099 -5.9505 -5.9505 -5.9505 -5.9505 -5.3206 -5.3206 -5.3206 -5.3206 -5.2795 -5.2795 -5.2795 -5.2795 -5.2373 -5.2373 -5.2373 -5.2373 0.0944 0.0944 0.0944 0.0944 0.9757 0.9757 0.9757 0.9757 1.4515 1.4515 1.4515 1.4515 2.5716 2.5716 2.5716 2.5716 7.0917 7.0917 7.0917 7.0917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984 0.1792 ( 4210 PWs) bands (ev): -8.3824 -8.3824 -8.3818 -8.3818 -6.0116 -6.0116 -6.0115 -6.0115 -5.9550 -5.9550 -5.9464 -5.9464 -5.3281 -5.3281 -5.3126 -5.3126 -5.2945 -5.2945 -5.2711 -5.2711 -5.2379 -5.2379 -5.2368 -5.2368 0.0167 0.0167 0.0211 0.0211 0.8206 0.8206 0.8234 0.8234 1.5819 1.5819 1.5958 1.5958 2.7939 2.7939 2.8017 2.8017 6.7432 6.7432 6.7634 6.7634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4984-0.3585 ( 4176 PWs) bands (ev): -8.3777 -8.3777 -8.3777 -8.3777 -6.0133 -6.0133 -6.0133 -6.0133 -5.9508 -5.9508 -5.9508 -5.9508 -5.3240 -5.3240 -5.3240 -5.3240 -5.2818 -5.2818 -5.2818 -5.2818 -5.2376 -5.2376 -5.2376 -5.2376 -0.0760 -0.0760 -0.0760 -0.0760 0.8291 0.8291 0.8291 0.8291 1.5308 1.5308 1.5308 1.5308 3.1148 3.1148 3.1148 3.1148 6.4715 6.4715 6.4715 6.4715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4170 PWs) bands (ev): -8.4893 -8.4893 -8.2739 -8.2739 -6.0178 -6.0178 -6.0111 -6.0111 -5.9951 -5.9951 -5.9927 -5.9927 -5.3375 -5.3375 -5.3287 -5.3287 -5.3009 -5.3009 -5.2894 -5.2894 -5.2877 -5.2877 -5.2815 -5.2815 -1.0262 -1.0262 0.3505 0.3505 1.0401 1.0401 1.6836 1.6836 1.7817 1.7817 2.0647 2.0647 3.8786 3.8786 4.2005 4.2005 5.6479 5.6479 5.9511 5.9511 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 0.9229 0.9229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1792 ( 4164 PWs) bands (ev): -8.4556 -8.4556 -8.3027 -8.3027 -6.0210 -6.0210 -6.0133 -6.0133 -5.9950 -5.9950 -5.9894 -5.9894 -5.3438 -5.3438 -5.3202 -5.3202 -5.3107 -5.3107 -5.2903 -5.2903 -5.2837 -5.2837 -5.2803 -5.2803 -0.9614 -0.9614 -0.1147 -0.1147 1.2627 1.2627 1.7409 1.7409 1.9690 1.9690 2.0228 2.0228 4.0967 4.0967 4.1626 4.1626 5.2390 5.2391 6.2765 6.2765 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 0.9999 0.9999 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3585 ( 4176 PWs) bands (ev): -8.3766 -8.3766 -8.3766 -8.3766 -6.0191 -6.0191 -6.0191 -6.0191 -5.9913 -5.9913 -5.9913 -5.9913 -5.3366 -5.3366 -5.3366 -5.3366 -5.2986 -5.2986 -5.2986 -5.2986 -5.2809 -5.2809 -5.2809 -5.2809 -0.6813 -0.6813 -0.6813 -0.6813 1.7432 1.7432 1.7432 1.7432 1.8823 1.8823 1.8823 1.8823 4.1059 4.1059 4.1059 4.1059 6.1147 6.1147 6.1147 6.1147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1661 0.0000 ( 4192 PWs) bands (ev): -8.4754 -8.4754 -8.2896 -8.2896 -6.0160 -6.0160 -6.0092 -6.0092 -5.9805 -5.9805 -5.9787 -5.9787 -5.3346 -5.3346 -5.3131 -5.3131 -5.3009 -5.3009 -5.2805 -5.2805 -5.2790 -5.2790 -5.2700 -5.2700 -0.8682 -0.8682 0.4615 0.4615 1.1035 1.1035 1.4003 1.4003 1.6957 1.6957 1.7700 1.7700 3.1530 3.1530 3.7567 3.7567 5.7774 5.7774 6.5245 6.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1661 0.1792 ( 4182 PWs) bands (ev): -8.4456 -8.4456 -8.3137 -8.3137 -6.0180 -6.0180 -6.0112 -6.0112 -5.9829 -5.9829 -5.9746 -5.9746 -5.3353 -5.3353 -5.3176 -5.3176 -5.3020 -5.3020 -5.2842 -5.2842 -5.2760 -5.2760 -5.2667 -5.2667 -0.8001 -0.8001 0.0173 0.0173 1.1170 1.1170 1.5937 1.5937 1.6398 1.6398 1.9295 1.9295 3.4986 3.4986 3.7113 3.7113 5.5809 5.5809 6.8148 6.8148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1661-0.3585 ( 4172 PWs) bands (ev): -8.3768 -8.3768 -8.3768 -8.3768 -6.0183 -6.0183 -6.0142 -6.0142 -5.9810 -5.9810 -5.9756 -5.9756 -5.3336 -5.3336 -5.3250 -5.3250 -5.2955 -5.2955 -5.2933 -5.2933 -5.2713 -5.2713 -5.2665 -5.2665 -0.5269 -0.5269 -0.5265 -0.5265 1.3197 1.3197 1.3295 1.3295 1.9168 1.9168 1.9370 1.9370 3.6720 3.6720 3.6920 3.6920 6.3710 6.3711 6.4273 6.4273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3323 0.0000 ( 4206 PWs) bands (ev): -8.4374 -8.4374 -8.3311 -8.3311 -6.0126 -6.0126 -6.0081 -6.0081 -5.9516 -5.9516 -5.9489 -5.9489 -5.3274 -5.3274 -5.3139 -5.3139 -5.2844 -5.2844 -5.2740 -5.2740 -5.2405 -5.2405 -5.2359 -5.2359 -0.4088 -0.4088 0.6076 0.6076 0.9748 0.9748 1.2438 1.2438 1.2856 1.2856 1.6747 1.6747 2.0257 2.0257 2.8365 2.8365 6.1883 6.1883 7.5515 7.5515 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3323 0.1792 ( 4210 PWs) bands (ev): -8.4184 -8.4184 -8.3429 -8.3429 -6.0138 -6.0138 -6.0100 -6.0100 -5.9551 -5.9551 -5.9455 -5.9455 -5.3288 -5.3288 -5.3126 -5.3126 -5.2946 -5.2946 -5.2719 -5.2719 -5.2385 -5.2385 -5.2343 -5.2343 -0.3232 -0.3232 0.3446 0.3446 0.7423 0.7423 1.0902 1.0902 1.4078 1.4078 1.5813 1.5813 2.7440 2.7440 2.8795 2.8795 6.2471 6.2471 7.6307 7.6307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3323-0.3585 ( 4180 PWs) bands (ev): -8.3770 -8.3770 -8.3770 -8.3770 -6.0145 -6.0145 -6.0124 -6.0124 -5.9520 -5.9520 -5.9486 -5.9486 -5.3276 -5.3276 -5.3193 -5.3193 -5.2863 -5.2863 -5.2816 -5.2816 -5.2360 -5.2360 -5.2340 -5.2340 -0.0780 -0.0780 -0.0777 -0.0777 0.7959 0.7959 0.8008 0.8008 1.5379 1.5379 1.5489 1.5489 3.0847 3.0847 3.0938 3.0938 6.8410 6.8410 6.8651 6.8651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4984 0.0000 ( 4168 PWs) bands (ev): -8.3851 -8.3851 -8.3851 -8.3851 -6.0094 -6.0094 -6.0094 -6.0094 -5.9358 -5.9358 -5.9358 -5.9358 -5.3202 -5.3202 -5.3202 -5.3202 -5.2744 -5.2744 -5.2744 -5.2744 -5.2160 -5.2160 -5.2160 -5.2160 0.2241 0.2241 0.2241 0.2241 0.9610 0.9610 0.9610 0.9610 1.4954 1.4954 1.4954 1.4954 1.9818 1.9818 1.9818 1.9818 6.9622 6.9622 6.9622 6.9622 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4984 0.1792 ( 4224 PWs) bands (ev): -8.3814 -8.3814 -8.3808 -8.3808 -6.0113 -6.0113 -6.0105 -6.0105 -5.9411 -5.9411 -5.9312 -5.9312 -5.3280 -5.3280 -5.3096 -5.3096 -5.2925 -5.2925 -5.2667 -5.2667 -5.2161 -5.2161 -5.2137 -5.2137 0.3510 0.3510 0.3557 0.3557 0.6296 0.6296 0.6454 0.6454 1.2546 1.2546 1.2877 1.2877 2.5029 2.5029 2.5160 2.5160 6.9849 6.9849 7.0313 7.0313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4984-0.3585 ( 4248 PWs) bands (ev): -8.3772 -8.3772 -8.3772 -8.3772 -6.0125 -6.0125 -6.0125 -6.0125 -5.9363 -5.9363 -5.9363 -5.9363 -5.3224 -5.3224 -5.3224 -5.3224 -5.2792 -5.2792 -5.2792 -5.2792 -5.2142 -5.2142 -5.2142 -5.2142 0.4218 0.4218 0.4218 0.4218 0.5913 0.5913 0.5913 0.5913 0.9662 0.9662 0.9662 0.9662 2.9292 2.9292 2.9292 2.9292 7.0339 7.0339 7.0339 7.0339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0985 ev ! total energy = -242.43187909 Ry Harris-Foulkes estimate = -242.43187909 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.47017906 Ry hartree contribution = 69.77257107 Ry xc contribution = -55.24576835 Ry ewald contribution = -157.48838957 Ry smearing contrib. (-TS) = -0.00011317 Ry convergence has been achieved in 8 iterations Writing output data file CdS.save init_run : 2.02s CPU 2.33s WALL ( 1 calls) electrons : 41.87s CPU 46.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.43s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 32.70s CPU 34.50s WALL ( 9 calls) sum_band : 7.43s CPU 8.51s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 1.70s CPU 2.78s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 912 calls) cegterg : 30.66s CPU 31.11s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.80s WALL ( 432 calls) addusdens : 1.32s CPU 2.34s WALL ( 9 calls) Called by *egterg: h_psi : 19.93s CPU 20.26s WALL ( 1764 calls) s_psi : 1.33s CPU 1.35s WALL ( 1764 calls) g_psi : 0.05s CPU 0.05s WALL ( 1284 calls) cdiaghg : 7.61s CPU 7.71s WALL ( 1668 calls) cegterg:over : 0.88s CPU 0.90s WALL ( 1284 calls) cegterg:upda : 0.80s CPU 0.84s WALL ( 1284 calls) cegterg:last : 0.27s CPU 0.28s WALL ( 432 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 1668 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 1668 calls) cdiaghg:para : 0.39s CPU 0.45s WALL ( 3336 calls) Called by h_psi: h_psi:vloc : 16.66s CPU 16.97s WALL ( 1764 calls) h_psi:vnl : 3.18s CPU 3.23s WALL ( 1764 calls) add_vuspsi : 1.60s CPU 1.58s WALL ( 1764 calls) General routines calbec : 2.08s CPU 2.13s WALL ( 2196 calls) fft : 0.28s CPU 0.29s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 17.21s CPU 17.44s WALL ( 246640 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 7.12s CPU 7.33s WALL ( 246985 calls) PWSCF : 47.54s CPU 54.79s WALL This run was terminated on: 16:54: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=