Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33:36 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 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 63 54 15 1431 1132 177 Max 64 55 16 1434 1141 180 Sum 2275 1945 573 51575 40903 6441 bravais-lattice index = 14 lattice parameter (alat) = 8.7664 a.u. unit-cell volume = 422.5218 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 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)= 8.766444 celldm(2)= 1.000000 celldm(3)= 0.627506 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.033155 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.033155 0.999450 0.000000 ) a(3) = ( 0.000000 0.000000 0.627506 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.033173 -0.000000 ) b(2) = ( 0.000000 1.000550 -0.000000 ) b(3) = ( 0.000000 0.000000 1.593611 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1992014), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3984028), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5976043), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7968057), wk = 0.0050000 k( 6) = ( 0.0000000 0.2001100 -0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2001100 0.1992014), wk = 0.0200000 k( 8) = ( 0.0000000 0.2001100 0.3984028), wk = 0.0200000 k( 9) = ( 0.0000000 0.2001100 0.5976043), wk = 0.0200000 k( 10) = ( 0.0000000 0.2001100 -0.7968057), wk = 0.0100000 k( 11) = ( 0.0000000 0.4002200 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4002200 0.1992014), wk = 0.0200000 k( 13) = ( 0.0000000 0.4002200 0.3984028), wk = 0.0200000 k( 14) = ( 0.0000000 0.4002200 0.5976043), wk = 0.0200000 k( 15) = ( 0.0000000 0.4002200 -0.7968057), wk = 0.0100000 k( 16) = ( 0.2000000 0.0066347 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.0066347 0.1992014), wk = 0.0200000 k( 18) = ( 0.2000000 0.0066347 0.3984028), wk = 0.0200000 k( 19) = ( 0.2000000 0.0066347 0.5976043), wk = 0.0200000 k( 20) = ( 0.2000000 0.0066347 -0.7968057), wk = 0.0100000 k( 21) = ( 0.2000000 0.2067447 -0.0000000), wk = 0.0100000 k( 22) = ( 0.2000000 0.2067447 0.1992014), wk = 0.0200000 k( 23) = ( 0.2000000 0.2067447 0.3984028), wk = 0.0200000 k( 24) = ( 0.2000000 0.2067447 0.5976043), wk = 0.0200000 k( 25) = ( 0.2000000 0.2067447 -0.7968057), wk = 0.0100000 k( 26) = ( 0.2000000 0.4068547 -0.0000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.4068547 0.1992014), wk = 0.0200000 k( 28) = ( 0.2000000 0.4068547 0.3984028), wk = 0.0200000 k( 29) = ( 0.2000000 0.4068547 0.5976043), wk = 0.0200000 k( 30) = ( 0.2000000 0.4068547 -0.7968057), wk = 0.0100000 k( 31) = ( 0.2000000 -0.3935854 0.0000000), wk = 0.0100000 k( 32) = ( 0.2000000 -0.3935854 0.1992014), wk = 0.0200000 k( 33) = ( 0.2000000 -0.3935854 0.3984028), wk = 0.0200000 k( 34) = ( 0.2000000 -0.3935854 0.5976043), wk = 0.0200000 k( 35) = ( 0.2000000 -0.3935854 -0.7968057), wk = 0.0100000 k( 36) = ( 0.2000000 -0.1934753 -0.0000000), wk = 0.0100000 k( 37) = ( 0.2000000 -0.1934753 0.1992014), wk = 0.0200000 k( 38) = ( 0.2000000 -0.1934753 0.3984028), wk = 0.0200000 k( 39) = ( 0.2000000 -0.1934753 0.5976043), wk = 0.0200000 k( 40) = ( 0.2000000 -0.1934753 -0.7968057), wk = 0.0100000 k( 41) = ( 0.4000000 0.0132693 -0.0000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.0132693 0.1992014), wk = 0.0200000 k( 43) = ( 0.4000000 0.0132693 0.3984028), wk = 0.0200000 k( 44) = ( 0.4000000 0.0132693 0.5976043), wk = 0.0200000 k( 45) = ( 0.4000000 0.0132693 -0.7968057), wk = 0.0100000 k( 46) = ( 0.4000000 0.2133794 -0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 0.2133794 0.1992014), wk = 0.0200000 k( 48) = ( 0.4000000 0.2133794 0.3984028), wk = 0.0200000 k( 49) = ( 0.4000000 0.2133794 0.5976043), wk = 0.0200000 k( 50) = ( 0.4000000 0.2133794 -0.7968057), wk = 0.0100000 k( 51) = ( 0.4000000 0.4134894 -0.0000000), wk = 0.0100000 k( 52) = ( 0.4000000 0.4134894 0.1992014), wk = 0.0200000 k( 53) = ( 0.4000000 0.4134894 0.3984028), wk = 0.0200000 k( 54) = ( 0.4000000 0.4134894 0.5976043), wk = 0.0200000 k( 55) = ( 0.4000000 0.4134894 -0.7968057), wk = 0.0100000 k( 56) = ( 0.4000000 -0.3869507 -0.0000000), wk = 0.0100000 k( 57) = ( 0.4000000 -0.3869507 0.1992014), wk = 0.0200000 k( 58) = ( 0.4000000 -0.3869507 0.3984028), wk = 0.0200000 k( 59) = ( 0.4000000 -0.3869507 0.5976043), wk = 0.0200000 k( 60) = ( 0.4000000 -0.3869507 -0.7968057), wk = 0.0100000 k( 61) = ( 0.4000000 -0.1868407 -0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.1868407 0.1992014), wk = 0.0200000 k( 63) = ( 0.4000000 -0.1868407 0.3984028), wk = 0.0200000 k( 64) = ( 0.4000000 -0.1868407 0.5976043), wk = 0.0200000 k( 65) = ( 0.4000000 -0.1868407 -0.7968057), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0200000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0200000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 16) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0200000 k( 18) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0200000 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 22) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0200000 k( 23) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0200000 k( 25) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 26) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0200000 k( 28) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 29) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0200000 k( 30) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 31) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 32) = ( 0.2000000 -0.4000000 0.1250000), wk = 0.0200000 k( 33) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.2000000 -0.4000000 0.3750000), wk = 0.0200000 k( 35) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 36) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 37) = ( 0.2000000 -0.2000000 0.1250000), wk = 0.0200000 k( 38) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 39) = ( 0.2000000 -0.2000000 0.3750000), wk = 0.0200000 k( 40) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0200000 k( 43) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0200000 k( 45) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 46) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 0.2000000 0.1250000), wk = 0.0200000 k( 48) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 49) = ( 0.4000000 0.2000000 0.3750000), wk = 0.0200000 k( 50) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 51) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 52) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0200000 k( 53) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 54) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0200000 k( 55) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 56) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 57) = ( 0.4000000 -0.4000000 0.1250000), wk = 0.0200000 k( 58) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 59) = ( 0.4000000 -0.4000000 0.3750000), wk = 0.0200000 k( 60) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 61) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.2000000 0.1250000), wk = 0.0200000 k( 63) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 64) = ( 0.4000000 -0.2000000 0.3750000), wk = 0.0200000 k( 65) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 Dense grid: 51575 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 40903 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 312, 62) NL pseudopotentials 0.30 Mb ( 156, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1433) G-vector shells 0.01 Mb ( 728) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 312, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99801, renormalised to 52.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 10.9 secs total energy = -453.05037720 Ry Harris-Foulkes estimate = -460.56824759 Ry estimated scf accuracy < 8.86407921 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 23.7 secs total energy = -454.08177827 Ry Harris-Foulkes estimate = -478.91263597 Ry estimated scf accuracy < 85.06473027 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 34.6 secs total energy = -458.93564330 Ry Harris-Foulkes estimate = -460.06681701 Ry estimated scf accuracy < 7.03429609 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 40.3 secs total energy = -459.29137683 Ry Harris-Foulkes estimate = -459.38873798 Ry estimated scf accuracy < 0.63513332 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 4.1 total cpu time spent up to now is 49.2 secs total energy = -459.42795030 Ry Harris-Foulkes estimate = -459.45689715 Ry estimated scf accuracy < 0.08926262 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 2.7 total cpu time spent up to now is 56.0 secs total energy = -459.43422051 Ry Harris-Foulkes estimate = -459.44055657 Ry estimated scf accuracy < 0.01448910 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 5.4 total cpu time spent up to now is 68.5 secs total energy = -459.44075430 Ry Harris-Foulkes estimate = -459.45166347 Ry estimated scf accuracy < 0.05109768 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 3.0 total cpu time spent up to now is 75.3 secs total energy = -459.44005405 Ry Harris-Foulkes estimate = -459.44810108 Ry estimated scf accuracy < 0.07487254 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 2.2 total cpu time spent up to now is 82.0 secs total energy = -459.44104777 Ry Harris-Foulkes estimate = -459.44347780 Ry estimated scf accuracy < 0.00889923 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.5 total cpu time spent up to now is 88.6 secs total energy = -459.44154611 Ry Harris-Foulkes estimate = -459.44199331 Ry estimated scf accuracy < 0.00203850 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 4.4 total cpu time spent up to now is 98.2 secs total energy = -459.44229439 Ry Harris-Foulkes estimate = -459.44251198 Ry estimated scf accuracy < 0.00164858 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 104.0 secs total energy = -459.44232644 Ry Harris-Foulkes estimate = -459.44236624 Ry estimated scf accuracy < 0.00010440 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 113.8 secs total energy = -459.44237609 Ry Harris-Foulkes estimate = -459.44238598 Ry estimated scf accuracy < 0.00005814 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 119.4 secs total energy = -459.44237118 Ry Harris-Foulkes estimate = -459.44237756 Ry estimated scf accuracy < 0.00002221 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 3.5 total cpu time spent up to now is 127.6 secs total energy = -459.44237571 Ry Harris-Foulkes estimate = -459.44237597 Ry estimated scf accuracy < 0.00000097 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 4.3 total cpu time spent up to now is 136.9 secs total energy = -459.44237590 Ry Harris-Foulkes estimate = -459.44237610 Ry estimated scf accuracy < 0.00000098 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 142.5 secs total energy = -459.44237589 Ry Harris-Foulkes estimate = -459.44237593 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 3.9 total cpu time spent up to now is 150.6 secs total energy = -459.44237593 Ry Harris-Foulkes estimate = -459.44237594 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-11, avg # of iterations = 4.3 total cpu time spent up to now is 158.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5127 PWs) bands (ev): -62.7361 -62.7361 -59.1489 -59.1489 -34.1278 -34.1278 -31.1881 -31.1881 -30.2237 -30.2237 -30.1947 -30.1947 -24.5433 -24.5433 -24.2720 -24.2720 -8.0743 -8.0743 -6.8505 -6.8505 -6.1416 -6.1416 -5.8304 -5.8304 3.9209 3.9209 4.5395 4.5395 5.1300 5.1300 6.1207 6.1207 7.0663 7.0663 7.4678 7.4678 8.0772 8.0772 8.5502 8.5502 9.7130 9.7130 9.8424 9.8424 9.8902 9.8902 10.5902 10.5902 11.5960 11.5960 12.0269 12.0269 12.6032 12.6032 12.7630 12.7630 13.0872 13.0872 15.0060 15.0060 15.9413 15.9413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1992 ( 5119 PWs) bands (ev): -62.7316 -62.7316 -59.1460 -59.1460 -34.1408 -34.1408 -31.1946 -31.1946 -30.2370 -30.2370 -30.1935 -30.1935 -24.5478 -24.5478 -24.3272 -24.3272 -7.9008 -7.9008 -6.7640 -6.7640 -6.2434 -6.2434 -5.8677 -5.8677 4.2014 4.2014 4.7111 4.7111 5.3177 5.3177 5.9040 5.9040 6.6831 6.6831 7.7950 7.7950 8.0079 8.0079 8.4418 8.4418 9.0241 9.0241 9.4802 9.4802 9.5970 9.5970 10.4689 10.4689 12.0051 12.0051 12.3555 12.3555 12.5688 12.5688 12.8874 12.8874 13.3061 13.3061 15.2368 15.2368 15.7976 15.7976 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 0.9636 0.9636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3984 ( 5118 PWs) bands (ev): -62.7208 -62.7208 -59.1404 -59.1404 -34.1729 -34.1729 -31.2117 -31.2117 -30.2713 -30.2713 -30.1869 -30.1869 -24.6305 -24.6305 -24.3805 -24.3805 -7.4715 -7.4715 -6.6032 -6.6032 -6.4759 -6.4759 -5.9234 -5.9234 4.7368 4.7368 5.2774 5.2774 5.8048 5.8048 5.8740 5.8740 6.1539 6.1539 6.8060 6.8060 7.8217 7.8217 8.3798 8.3798 8.6826 8.6826 8.8750 8.8750 8.9813 8.9813 9.9642 9.9642 12.6089 12.6089 12.6429 12.6429 13.0586 13.0586 13.1835 13.1835 13.8374 13.8374 15.2935 15.2935 15.7550 15.7550 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5976 ( 5126 PWs) bands (ev): -62.7100 -62.7100 -59.1354 -59.1354 -34.2059 -34.2059 -31.2312 -31.2312 -30.3044 -30.3044 -30.1789 -30.1789 -24.7749 -24.7749 -24.3616 -24.3616 -7.0082 -7.0082 -6.8250 -6.8250 -6.3672 -6.3672 -5.9529 -5.9529 4.9209 4.9209 5.7930 5.7930 5.9789 5.9789 6.0796 6.0796 6.2454 6.2454 6.7254 6.7254 6.9043 6.9043 7.8013 7.8013 8.0367 8.0367 8.9768 8.9768 9.0260 9.0260 9.0430 9.0430 12.8974 12.8974 13.1555 13.1555 13.4177 13.4177 14.0404 14.0404 14.4054 14.4054 14.8305 14.8305 15.8158 15.8158 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 0.9271 0.9271 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 0.0000-0.7968 ( 5112 PWs) bands (ev): -62.7055 -62.7055 -59.1322 -59.1322 -34.2199 -34.2199 -31.2397 -31.2397 -30.3171 -30.3171 -30.1755 -30.1755 -24.8382 -24.8382 -24.3475 -24.3475 -6.9424 -6.9424 -6.7894 -6.7894 -6.3261 -6.3261 -5.9553 -5.9553 4.8203 4.8203 5.6709 5.6709 6.0627 6.0627 6.1957 6.1957 6.6906 6.6906 6.6952 6.6952 7.0932 7.0932 7.5856 7.5856 7.7845 7.7845 8.1093 8.1093 9.0446 9.0446 9.1009 9.1009 13.1234 13.1234 13.3787 13.3787 13.5139 13.5139 14.4170 14.4170 14.6635 14.6635 15.1647 15.1647 15.3010 15.3010 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 0.0000 0.0000 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 0.2001-0.0000 ( 5110 PWs) bands (ev): -62.7361 -62.7361 -59.1476 -59.1476 -34.1278 -34.1278 -31.1880 -31.1880 -30.2235 -30.2235 -30.1945 -30.1945 -24.5442 -24.5442 -24.2723 -24.2723 -7.9349 -7.9349 -6.8482 -6.8482 -6.2413 -6.2413 -5.9474 -5.9474 4.1840 4.1840 4.7664 4.7664 5.3903 5.3903 6.1293 6.1293 7.1561 7.1561 7.3186 7.3186 7.7405 7.7405 8.4897 8.4897 9.1237 9.1237 9.4203 9.4203 9.6139 9.6139 10.4245 10.4245 11.9416 11.9416 12.2358 12.2358 12.8996 12.8996 12.9331 12.9331 13.4991 13.4991 15.1822 15.1822 15.7297 15.7297 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 0.9151 0.9151 0.4797 0.4797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.1992 ( 5101 PWs) bands (ev): -62.7316 -62.7316 -59.1446 -59.1446 -34.1409 -34.1409 -31.1944 -31.1944 -30.2367 -30.2367 -30.1934 -30.1934 -24.5485 -24.5485 -24.3275 -24.3275 -7.7674 -7.7674 -6.7647 -6.7647 -6.3196 -6.3196 -5.9859 -5.9859 4.4698 4.4698 4.8945 4.8945 5.4981 5.4981 5.9705 5.9705 6.7392 6.7392 7.6096 7.6096 7.9173 7.9173 8.1784 8.1784 8.4847 8.4847 9.3117 9.3117 9.4659 9.4659 10.3211 10.3211 12.3512 12.3512 12.5020 12.5020 12.7514 12.7514 13.0226 13.0226 13.5839 13.5839 15.3327 15.3327 15.6290 15.6290 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.3984 ( 5111 PWs) bands (ev): -62.7208 -62.7208 -59.1399 -59.1399 -34.1730 -34.1730 -31.2117 -31.2117 -30.2713 -30.2713 -30.1868 -30.1868 -24.6307 -24.6307 -24.3810 -24.3810 -7.3699 -7.3699 -6.6284 -6.6284 -6.5046 -6.5046 -5.9997 -5.9997 4.9236 4.9236 5.3757 5.3757 5.6889 5.6889 5.9644 5.9644 6.4308 6.4308 6.7944 6.7944 7.3953 7.3953 8.1656 8.1656 8.4195 8.4195 8.9867 8.9867 9.0974 9.0974 9.9858 9.9858 12.4963 12.4963 12.8874 12.8874 13.1476 13.1476 13.2729 13.2729 13.9206 13.9206 15.1892 15.1892 15.6759 15.6759 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 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.5976 ( 5126 PWs) bands (ev): -62.7100 -62.7100 -59.1355 -59.1355 -34.2060 -34.2060 -31.2313 -31.2313 -30.3043 -30.3043 -30.1791 -30.1791 -24.7749 -24.7749 -24.3620 -24.3620 -7.0205 -7.0205 -6.8337 -6.8337 -6.3422 -6.3422 -5.9500 -5.9500 5.0470 5.0470 5.3691 5.3691 5.7197 5.7197 6.1028 6.1028 6.4092 6.4092 6.7834 6.7834 7.2708 7.2708 7.8316 7.8316 8.2076 8.2076 8.8113 8.8113 8.9811 8.9811 9.2999 9.2999 12.6178 12.6178 13.1879 13.1879 13.2519 13.2519 14.0361 14.0361 14.4871 14.4871 14.8800 14.8800 15.4934 15.4934 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 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 0.2001-0.7968 ( 5114 PWs) bands (ev): -62.7055 -62.7055 -59.1324 -59.1324 -34.2200 -34.2200 -31.2398 -31.2398 -30.3171 -30.3171 -30.1756 -30.1756 -24.8380 -24.8380 -24.3478 -24.3478 -7.0197 -7.0197 -6.8094 -6.8094 -6.2425 -6.2425 -5.9191 -5.9191 4.9046 4.9046 5.1996 5.1996 5.7101 5.7101 6.1087 6.1087 6.5931 6.5931 7.0459 7.0459 7.4090 7.4090 7.8034 7.8034 8.1977 8.1977 8.4388 8.4388 8.9158 8.9158 8.9610 8.9610 12.8867 12.8867 13.0388 13.0388 13.3820 13.3820 14.3541 14.3541 14.6665 14.6665 15.1773 15.1773 15.4355 15.4355 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 0.9654 0.9654 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002-0.0000 ( 5099 PWs) bands (ev): -62.7360 -62.7360 -59.1466 -59.1466 -34.1279 -34.1279 -31.1881 -31.1881 -30.2234 -30.2234 -30.1943 -30.1943 -24.5457 -24.5457 -24.2729 -24.2729 -7.6126 -7.6126 -6.8475 -6.8475 -6.5940 -6.5940 -6.0343 -6.0343 4.5133 4.5133 5.5631 5.5631 6.1159 6.1159 6.1845 6.1845 6.6915 6.6915 7.1693 7.1693 7.3554 7.3554 7.7542 7.7542 8.4198 8.4198 8.9302 8.9302 9.5904 9.5904 10.0264 10.0264 12.3661 12.3661 12.4667 12.4667 13.1195 13.1195 13.4439 13.4439 14.3314 14.3314 15.2291 15.2291 15.6072 15.6072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002 0.1992 ( 5091 PWs) bands (ev): -62.7316 -62.7316 -59.1438 -59.1438 -34.1409 -34.1409 -31.1945 -31.1945 -30.2366 -30.2366 -30.1932 -30.1932 -24.5497 -24.5497 -24.3281 -24.3281 -7.4496 -7.4496 -6.7850 -6.7850 -6.6007 -6.6007 -6.0989 -6.0989 4.8402 4.8402 5.5092 5.5092 5.8277 5.8277 6.2758 6.2758 6.6038 6.6038 7.3847 7.3847 7.4766 7.4766 7.6480 7.6480 7.9932 7.9932 8.5465 8.5465 9.6638 9.6638 10.0162 10.0162 12.6454 12.6454 12.7141 12.7141 13.1801 13.1801 13.3436 13.3436 14.2382 14.2382 15.1372 15.1372 15.4907 15.4907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002 0.3984 ( 5100 PWs) bands (ev): -62.7208 -62.7208 -59.1391 -59.1391 -34.1731 -34.1731 -31.2117 -31.2117 -30.2711 -30.2711 -30.1867 -30.1867 -24.6311 -24.6311 -24.3818 -24.3818 -7.1165 -7.1165 -6.7672 -6.7672 -6.5481 -6.5481 -6.1166 -6.1166 5.3240 5.3240 5.6125 5.6125 5.7378 5.7378 5.9207 5.9207 6.4275 6.4275 6.9288 6.9288 7.1505 7.1505 7.8220 7.8220 8.0179 8.0179 8.7012 8.7012 9.4843 9.4843 9.8149 9.8149 12.6213 12.6213 12.9147 12.9147 13.2131 13.2131 13.7568 13.7568 14.2178 14.2178 14.9748 14.9748 15.1707 15.1707 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 0.7806 0.7806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002 0.5976 ( 5119 PWs) bands (ev): -62.7099 -62.7099 -59.1352 -59.1352 -34.2061 -34.2061 -31.2313 -31.2313 -30.3043 -30.3043 -30.1791 -30.1791 -24.7748 -24.7748 -24.3626 -24.3626 -7.0355 -7.0355 -6.8581 -6.8581 -6.2832 -6.2832 -5.9587 -5.9587 5.0527 5.0527 5.2829 5.2829 5.5312 5.5312 5.7166 5.7166 6.6238 6.6238 7.1801 7.1801 7.3168 7.3168 8.0393 8.0393 8.2003 8.2003 8.7328 8.7328 9.1696 9.1696 9.5560 9.5560 12.2948 12.2948 12.6530 12.6530 13.3365 13.3365 14.1545 14.1545 14.6637 14.6637 14.9533 14.9533 15.0563 15.0563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002-0.7968 ( 5114 PWs) bands (ev): -62.7054 -62.7054 -59.1326 -59.1326 -34.2201 -34.2201 -31.2399 -31.2399 -30.3171 -30.3171 -30.1757 -30.1757 -24.8379 -24.8379 -24.3483 -24.3483 -7.1167 -7.1167 -6.8397 -6.8397 -6.1384 -6.1384 -5.8589 -5.8589 4.7592 4.7592 4.9508 4.9508 5.4872 5.4872 5.8325 5.8325 6.8122 6.8122 7.1647 7.1647 7.8177 7.8177 7.9501 7.9501 8.3481 8.3481 8.6354 8.6354 9.1638 9.1638 9.3153 9.3153 12.2640 12.2640 12.3551 12.3551 13.3782 13.3782 14.2177 14.2177 14.8145 14.8145 15.0242 15.0242 15.3197 15.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066-0.0000 ( 5110 PWs) bands (ev): -62.7361 -62.7361 -59.1476 -59.1476 -34.1278 -34.1278 -31.1880 -31.1880 -30.2235 -30.2235 -30.1945 -30.1945 -24.5442 -24.5442 -24.2723 -24.2723 -7.9349 -7.9349 -6.8482 -6.8482 -6.2413 -6.2413 -5.9474 -5.9474 4.1840 4.1840 4.7664 4.7664 5.3903 5.3903 6.1293 6.1293 7.1561 7.1561 7.3186 7.3186 7.7405 7.7405 8.4897 8.4897 9.1237 9.1237 9.4203 9.4203 9.6139 9.6139 10.4245 10.4245 11.9416 11.9416 12.2358 12.2358 12.8996 12.8996 12.9331 12.9331 13.4991 13.4991 15.1822 15.1822 15.7297 15.7297 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 0.9151 0.9151 0.4797 0.4797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066 0.1992 ( 5101 PWs) bands (ev): -62.7316 -62.7316 -59.1446 -59.1446 -34.1409 -34.1409 -31.1944 -31.1944 -30.2367 -30.2367 -30.1934 -30.1934 -24.5485 -24.5485 -24.3275 -24.3275 -7.7674 -7.7674 -6.7647 -6.7647 -6.3196 -6.3196 -5.9859 -5.9859 4.4698 4.4698 4.8945 4.8945 5.4981 5.4981 5.9705 5.9705 6.7392 6.7392 7.6096 7.6096 7.9173 7.9173 8.1784 8.1784 8.4847 8.4847 9.3117 9.3117 9.4659 9.4659 10.3211 10.3211 12.3512 12.3512 12.5020 12.5020 12.7514 12.7514 13.0226 13.0226 13.5839 13.5839 15.3327 15.3327 15.6290 15.6290 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066 0.3984 ( 5111 PWs) bands (ev): -62.7208 -62.7208 -59.1399 -59.1399 -34.1730 -34.1730 -31.2117 -31.2117 -30.2713 -30.2713 -30.1868 -30.1868 -24.6307 -24.6307 -24.3810 -24.3810 -7.3699 -7.3699 -6.6284 -6.6284 -6.5046 -6.5046 -5.9997 -5.9997 4.9236 4.9236 5.3757 5.3757 5.6889 5.6889 5.9644 5.9644 6.4308 6.4308 6.7944 6.7944 7.3953 7.3953 8.1656 8.1656 8.4195 8.4195 8.9867 8.9867 9.0974 9.0974 9.9858 9.9858 12.4963 12.4963 12.8874 12.8874 13.1476 13.1476 13.2729 13.2729 13.9206 13.9206 15.1892 15.1892 15.6759 15.6759 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 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066 0.5976 ( 5126 PWs) bands (ev): -62.7100 -62.7100 -59.1355 -59.1355 -34.2060 -34.2060 -31.2313 -31.2313 -30.3043 -30.3043 -30.1791 -30.1791 -24.7749 -24.7749 -24.3620 -24.3620 -7.0205 -7.0205 -6.8337 -6.8337 -6.3422 -6.3422 -5.9500 -5.9500 5.0470 5.0470 5.3691 5.3691 5.7197 5.7197 6.1028 6.1028 6.4092 6.4092 6.7834 6.7834 7.2708 7.2708 7.8316 7.8316 8.2076 8.2076 8.8113 8.8113 8.9811 8.9811 9.2999 9.2999 12.6178 12.6178 13.1879 13.1879 13.2519 13.2519 14.0361 14.0361 14.4871 14.4871 14.8800 14.8800 15.4934 15.4934 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 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 = 0.2000 0.0066-0.7968 ( 5114 PWs) bands (ev): -62.7055 -62.7055 -59.1324 -59.1324 -34.2200 -34.2200 -31.2398 -31.2398 -30.3171 -30.3171 -30.1756 -30.1756 -24.8380 -24.8380 -24.3478 -24.3478 -7.0197 -7.0197 -6.8094 -6.8094 -6.2425 -6.2425 -5.9191 -5.9191 4.9046 4.9046 5.1996 5.1996 5.7101 5.7101 6.1087 6.1087 6.5931 6.5931 7.0459 7.0459 7.4090 7.4090 7.8034 7.8034 8.1977 8.1977 8.4388 8.4388 8.9158 8.9158 8.9610 8.9610 12.8867 12.8867 13.0388 13.0388 13.3820 13.3820 14.3541 14.3541 14.6665 14.6665 15.1773 15.1773 15.4355 15.4355 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 0.9654 0.9654 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067-0.0000 ( 5095 PWs) bands (ev): -62.7361 -62.7361 -59.1465 -59.1465 -34.1279 -34.1279 -31.1880 -31.1880 -30.2233 -30.2233 -30.1943 -30.1943 -24.5452 -24.5452 -24.2724 -24.2724 -7.8214 -7.8214 -6.6988 -6.6988 -6.4286 -6.4286 -6.0925 -6.0925 4.1097 4.1097 5.5901 5.5901 5.6691 5.6691 6.0973 6.0973 6.7393 6.7393 7.3667 7.3667 7.6736 7.6736 8.2913 8.2913 8.8850 8.8850 9.1732 9.1732 9.2752 9.2752 10.3216 10.3216 11.6097 11.6097 12.4704 12.4704 12.7804 12.7804 13.2661 13.2661 14.3466 14.3466 15.3256 15.3256 15.5860 15.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067 0.1992 ( 5100 PWs) bands (ev): -62.7316 -62.7316 -59.1446 -59.1446 -34.1409 -34.1409 -31.1945 -31.1945 -30.2367 -30.2367 -30.1934 -30.1934 -24.5494 -24.5494 -24.3277 -24.3277 -7.6476 -7.6476 -6.6756 -6.6756 -6.3902 -6.3902 -6.1834 -6.1834 4.4179 4.4179 5.5111 5.5111 5.6581 5.6581 6.1921 6.1921 6.5418 6.5418 7.4805 7.4805 7.6634 7.6634 7.9941 7.9941 8.3561 8.3561 9.1598 9.1598 9.3604 9.3604 10.1455 10.1455 12.0467 12.0467 12.6544 12.6544 12.7158 12.7158 13.3080 13.3080 14.1876 14.1876 15.3264 15.3264 15.5211 15.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067 0.3984 ( 5108 PWs) bands (ev): -62.7208 -62.7208 -59.1397 -59.1397 -34.1730 -34.1730 -31.2118 -31.2118 -30.2712 -30.2712 -30.1868 -30.1868 -24.6311 -24.6311 -24.3813 -24.3813 -7.2401 -7.2401 -6.6471 -6.6471 -6.5336 -6.5336 -6.1164 -6.1164 5.1626 5.1626 5.4884 5.4884 5.5380 5.5380 6.0405 6.0405 6.6333 6.6333 6.8450 6.8450 7.1978 7.1978 7.8845 7.8845 8.4224 8.4224 8.8054 8.8054 9.2821 9.2821 9.9336 9.9336 12.4779 12.4779 12.8801 12.8801 13.0493 13.0493 13.3727 13.3727 14.0513 14.0513 15.0978 15.0978 15.2377 15.2377 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 0.9783 0.9783 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067 0.5976 ( 5112 PWs) bands (ev): -62.7099 -62.7099 -59.1346 -59.1346 -34.2061 -34.2061 -31.2312 -31.2312 -30.3042 -30.3042 -30.1789 -30.1789 -24.7749 -24.7749 -24.3623 -24.3623 -6.9219 -6.9219 -6.8584 -6.8584 -6.4348 -6.4348 -5.9412 -5.9412 5.1501 5.1501 5.3312 5.3312 5.7970 5.7970 5.8792 5.8792 6.2005 6.2005 7.1342 7.1342 7.4437 7.4437 7.8302 7.8302 8.0262 8.0262 8.8792 8.8792 8.9655 8.9655 9.5029 9.5029 12.4614 12.4614 13.2191 13.2191 13.2846 13.2846 13.6760 13.6760 14.4397 14.4397 14.9705 14.9705 15.0781 15.0781 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 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 = 0.2000 0.2067-0.7968 ( 5082 PWs) bands (ev): -62.7054 -62.7054 -59.1300 -59.1300 -34.2200 -34.2200 -31.2395 -31.2395 -30.3167 -30.3167 -30.1751 -30.1751 -24.8380 -24.8380 -24.3481 -24.3481 -6.9767 -6.9767 -6.8493 -6.8493 -6.2802 -6.2802 -5.8839 -5.8839 4.8633 4.8633 5.1532 5.1532 5.6764 5.6764 6.2560 6.2560 6.5254 6.5254 6.7086 6.7086 7.6492 7.6492 7.8700 7.8700 8.4537 8.4537 8.6206 8.6206 8.7610 8.7610 9.1521 9.1521 12.6102 12.6102 13.0170 13.0170 13.3572 13.3572 13.8656 13.8656 14.8804 14.8804 15.0185 15.0185 15.3419 15.3419 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4069-0.0000 ( 5112 PWs) bands (ev): -62.7360 -62.7360 -59.1477 -59.1477 -34.1280 -34.1280 -31.1883 -31.1883 -30.2237 -30.2237 -30.1945 -30.1945 -24.5462 -24.5462 -24.2729 -24.2729 -7.5836 -7.5836 -6.9305 -6.9305 -6.4755 -6.4755 -6.0920 -6.0920 4.2373 4.2373 5.5818 5.5818 6.0900 6.0900 6.2407 6.2407 6.8761 6.8761 7.3218 7.3218 7.6803 7.6803 7.9052 7.9052 8.4751 8.4751 9.0403 9.0403 9.1175 9.1175 9.8612 9.8612 11.9232 11.9232 12.4692 12.4692 12.9167 12.9167 13.6265 13.6265 14.3374 14.3374 15.2732 15.2732 15.6640 15.6640 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 0.7540 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4069 0.1992 ( 5103 PWs) bands (ev): -62.7316 -62.7316 -59.1447 -59.1447 -34.1410 -34.1410 -31.1947 -31.1947 -30.2368 -30.2368 -30.1934 -30.1934 -24.5502 -24.5502 -24.3282 -24.3282 -7.4075 -7.4075 -6.8891 -6.8891 -6.4731 -6.4731 -6.1590 -6.1590 4.5370 4.5370 5.5498 5.5498 5.7432 5.7432 6.4601 6.4601 6.6655 6.6655 7.3569 7.3569 7.7583 7.7583 7.9826 7.9826 8.2297 8.2297 8.4962 8.4962 9.3458 9.3458 9.7658 9.7658 12.3338 12.3338 12.6709 12.6709 12.9054 12.9054 13.5332 13.5332 14.2434 14.2434 15.1651 15.1651 15.4939 15.4939 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 0.8754 0.8754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4069 0.3984 ( 5092 PWs) bands (ev): -62.7208 -62.7208 -59.1384 -59.1384 -34.1731 -34.1731 -31.2117 -31.2117 -30.2711 -30.2711 -30.1866 -30.1866 -24.6314 -24.6314 -24.3820 -24.3820 -7.0223 -7.0223 -6.8189 -6.8189 -6.5776 -6.5776 -6.1289 -6.1289 5.1737 5.1737 5.5250 5.5250 5.5949 5.5949 5.8585 5.8585 6.6325 6.6325 7.0619 7.0619 7.4038 7.4038 7.9706 7.9706 8.1551 8.1551 8.6537 8.6537 9.4056 9.4056 9.6556 9.6556 12.6826 12.6826 12.9246 12.9246 13.2083 13.2083 13.3375 13.3375 14.1579 14.1579 14.9317 14.9317 15.1518 15.1518 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 0.6322 0.6322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4069 0.5976 ( 5110 PWs) bands (ev): -62.7099 -62.7099 -59.1345 -59.1345 -34.2062 -34.2062 -31.2312 -31.2312 -30.3042 -30.3042 -30.1789 -30.1789 -24.7750 -24.7750 -24.3630 -24.3630 -6.9570 -6.9570 -6.8440 -6.8440 -6.3796 -6.3796 -5.9617 -5.9617 4.9817 4.9817 5.4421 5.4421 5.4788 5.4788 5.8413 5.8413 6.2396 6.2396 7.1184 7.1184 7.6390 7.6390 7.8045 7.8045 8.3331 8.3331 8.7255 8.7255 9.3447 9.3447 9.6315 9.6315 12.4179 12.4179 12.7856 12.7856 13.3209 13.3209 13.8417 13.8417 14.4883 14.4883 14.8425 14.8425 15.0844 15.0844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4069-0.7968 ( 5114 PWs) bands (ev): -62.7054 -62.7054 -59.1327 -59.1327 -34.2201 -34.2201 -31.2399 -31.2399 -30.3172 -30.3172 -30.1756 -30.1756 -24.8381 -24.8381 -24.3487 -24.3487 -7.0566 -7.0566 -6.8274 -6.8274 -6.1974 -6.1974 -5.8836 -5.8836 4.6993 4.6993 5.1667 5.1667 5.4590 5.4590 6.0130 6.0130 6.4999 6.4999 6.8594 6.8594 7.6531 7.6531 7.9102 7.9102 8.6025 8.6025 8.7373 8.7373 9.2934 9.2934 9.5221 9.5221 12.3051 12.3051 12.5867 12.5867 13.3702 13.3702 13.9307 13.9307 14.7645 14.7645 15.0299 15.0299 15.3400 15.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.0000 ( 5094 PWs) bands (ev): -62.7360 -62.7360 -59.1462 -59.1462 -34.1280 -34.1280 -31.1881 -31.1881 -30.2234 -30.2234 -30.1942 -30.1942 -24.5457 -24.5457 -24.2731 -24.2731 -7.5531 -7.5531 -7.1657 -7.1657 -6.3336 -6.3336 -5.9857 -5.9857 4.4441 4.4441 4.7323 4.7323 6.1243 6.1243 6.3349 6.3349 7.1076 7.1076 7.1338 7.1338 7.5285 7.5285 8.3869 8.3869 8.7880 8.7880 9.0360 9.0360 9.2789 9.2789 9.6811 9.6811 12.2343 12.2343 12.3542 12.3542 13.1252 13.1252 13.4812 13.4812 13.5523 13.5523 15.4245 15.4245 15.5090 15.5090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.1992 ( 5099 PWs) bands (ev): -62.7316 -62.7316 -59.1443 -59.1443 -34.1410 -34.1410 -31.1946 -31.1946 -30.2368 -30.2368 -30.1933 -30.1933 -24.5498 -24.5498 -24.3283 -24.3283 -7.4047 -7.4047 -7.0580 -7.0580 -6.4079 -6.4079 -6.0194 -6.0194 4.6314 4.6314 4.9525 4.9525 5.8186 5.8186 6.2347 6.2347 6.8367 6.8367 7.5496 7.5496 7.7808 7.7808 8.0447 8.0447 8.3412 8.3412 8.7501 8.7501 9.3148 9.3148 9.7243 9.7243 12.4815 12.4815 12.7049 12.7049 13.1626 13.1626 13.2338 13.2338 13.7562 13.7562 15.2887 15.2887 15.5465 15.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.3984 ( 5105 PWs) bands (ev): -62.7208 -62.7208 -59.1394 -59.1394 -34.1731 -34.1731 -31.2118 -31.2118 -30.2712 -30.2712 -30.1868 -30.1868 -24.6312 -24.6312 -24.3821 -24.3821 -7.1337 -7.1337 -6.7817 -6.7817 -6.5670 -6.5670 -6.0371 -6.0371 4.8639 4.8639 5.5837 5.5837 5.6872 5.6872 5.7854 5.7854 6.4867 6.4867 7.1977 7.1977 7.4804 7.4804 7.9335 7.9335 8.3621 8.3621 8.6523 8.6523 9.3044 9.3044 9.7453 9.7453 12.7035 12.7035 12.9164 12.9164 12.9915 12.9915 13.7510 13.7510 14.0575 14.0575 14.9317 14.9317 15.4763 15.4763 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 0.7589 0.7589 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.5976 ( 5116 PWs) bands (ev): -62.7099 -62.7099 -59.1350 -59.1350 -34.2062 -34.2062 -31.2312 -31.2312 -30.3042 -30.3042 -30.1792 -30.1792 -24.7750 -24.7750 -24.3631 -24.3631 -7.0616 -7.0616 -6.8000 -6.8000 -6.2853 -6.2853 -5.9769 -5.9769 4.9992 4.9992 5.2806 5.2806 5.3715 5.3715 5.7234 5.7234 6.4396 6.4396 7.1745 7.1745 7.6026 7.6026 7.9478 7.9478 8.1620 8.1620 8.8821 8.8821 9.2934 9.2934 9.6421 9.6421 12.4345 12.4345 12.8170 12.8170 13.2709 13.2709 14.2189 14.2189 14.4960 14.4960 14.8104 14.8104 15.3855 15.3855 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936-0.7968 ( 5112 PWs) bands (ev): -62.7054 -62.7054 -59.1324 -59.1324 -34.2201 -34.2201 -31.2399 -31.2399 -30.3172 -30.3172 -30.1757 -30.1757 -24.8381 -24.8381 -24.3488 -24.3488 -7.1297 -7.1297 -6.7692 -6.7692 -6.1500 -6.1500 -5.9007 -5.9007 4.8711 4.8711 4.9855 4.9855 5.3496 5.3496 5.7123 5.7123 6.5306 6.5306 7.1680 7.1680 7.7777 7.7777 7.9968 7.9968 8.2178 8.2178 8.9799 8.9799 9.3324 9.3324 9.4087 9.4087 12.3753 12.3753 12.6764 12.6764 13.3859 13.3859 14.3117 14.3117 14.4840 14.4840 15.1795 15.1795 15.4481 15.4481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935-0.0000 ( 5108 PWs) bands (ev): -62.7361 -62.7361 -59.1474 -59.1474 -34.1279 -34.1279 -31.1881 -31.1881 -30.2236 -30.2236 -30.1944 -30.1944 -24.5445 -24.5445 -24.2727 -24.2727 -7.8293 -7.8293 -7.0193 -7.0193 -6.2360 -6.2360 -5.8850 -5.8850 4.2724 4.2724 4.5871 4.5871 5.6369 5.6369 6.1520 6.1520 7.0423 7.0423 7.0488 7.0488 8.0270 8.0270 8.6257 8.6257 8.9636 8.9636 9.4135 9.4135 9.5224 9.5224 10.1726 10.1726 12.0214 12.0214 12.3592 12.3592 13.0474 13.0474 13.1262 13.1262 13.1784 13.1784 15.1798 15.1798 15.7045 15.7045 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935 0.1992 ( 5106 PWs) bands (ev): -62.7316 -62.7316 -59.1449 -59.1449 -34.1409 -34.1409 -31.1946 -31.1946 -30.2368 -30.2368 -30.1935 -30.1935 -24.5488 -24.5488 -24.3279 -24.3279 -7.6758 -7.6758 -6.9073 -6.9073 -6.3368 -6.3368 -5.9131 -5.9131 4.3948 4.3948 4.9131 4.9131 5.7352 5.7352 5.8853 5.8853 6.7117 6.7117 7.3957 7.3957 7.9137 7.9137 8.3795 8.3795 8.6230 8.6230 9.2318 9.2318 9.3244 9.3244 10.1113 10.1113 12.3058 12.3058 12.6751 12.6751 12.8202 12.8202 13.2039 13.2039 13.5482 13.5482 15.2679 15.2679 15.5510 15.5510 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935 0.3984 ( 5131 PWs) bands (ev): -62.7208 -62.7208 -59.1414 -59.1414 -34.1731 -34.1731 -31.2120 -31.2120 -30.2715 -30.2715 -30.1871 -30.1871 -24.6308 -24.6308 -24.3815 -24.3815 -7.3300 -7.3300 -6.6741 -6.6741 -6.5307 -6.5307 -5.9567 -5.9567 4.6799 4.6799 5.5936 5.5936 5.7069 5.7069 5.9107 5.9107 6.4976 6.4976 6.6761 6.6761 7.5453 7.5453 8.0390 8.0390 8.5884 8.5884 8.7886 8.7886 9.2028 9.2028 9.9668 9.9668 12.5034 12.5034 12.7952 12.7952 13.0295 13.0295 13.7685 13.7685 14.0707 14.0707 15.0912 15.0912 15.3679 15.3679 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935 0.5976 ( 5103 PWs) bands (ev): -62.7099 -62.7099 -59.1338 -59.1338 -34.2061 -34.2061 -31.2310 -31.2310 -30.3040 -30.3040 -30.1789 -30.1789 -24.7749 -24.7749 -24.3625 -24.3625 -7.0885 -7.0885 -6.7988 -6.7988 -6.2752 -6.2752 -5.9637 -5.9637 4.9876 4.9876 5.4094 5.4094 5.4443 5.4443 5.7999 5.7999 6.4116 6.4116 7.2393 7.2393 7.3172 7.3172 7.8922 7.8922 8.1552 8.1552 8.9551 8.9551 9.0128 9.0128 9.4234 9.4234 12.5358 12.5358 13.1344 13.1344 13.2458 13.2458 14.4027 14.4027 14.4823 14.4823 14.8188 14.8188 15.3192 15.3192 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 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 = 0.2000-0.1935-0.7968 ( 5132 PWs) bands (ev): -62.7055 -62.7055 -59.1338 -59.1338 -34.2200 -34.2200 -31.2400 -31.2400 -30.3174 -30.3174 -30.1759 -30.1759 -24.8381 -24.8381 -24.3483 -24.3483 -7.1113 -7.1113 -6.7555 -6.7555 -6.1739 -6.1739 -5.9250 -5.9250 4.8926 4.8926 5.2886 5.2886 5.4427 5.4427 5.6902 5.6902 6.2759 6.2759 7.4777 7.4777 7.8985 7.8985 7.9314 7.9314 8.0362 8.0362 8.7326 8.7326 8.8304 8.8304 9.0956 9.0956 12.6391 12.6391 13.2167 13.2167 13.3860 13.3860 14.2501 14.2501 14.7116 14.7116 15.0702 15.0702 15.3597 15.3597 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 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 = 0.4000 0.0133-0.0000 ( 5099 PWs) bands (ev): -62.7360 -62.7360 -59.1466 -59.1466 -34.1279 -34.1279 -31.1881 -31.1881 -30.2234 -30.2234 -30.1943 -30.1943 -24.5457 -24.5457 -24.2729 -24.2729 -7.6126 -7.6126 -6.8475 -6.8475 -6.5940 -6.5940 -6.0343 -6.0343 4.5133 4.5133 5.5631 5.5631 6.1159 6.1159 6.1845 6.1845 6.6915 6.6915 7.1693 7.1693 7.3554 7.3554 7.7542 7.7542 8.4198 8.4198 8.9302 8.9302 9.5904 9.5904 10.0264 10.0264 12.3661 12.3661 12.4667 12.4667 13.1195 13.1195 13.4439 13.4439 14.3314 14.3314 15.2291 15.2291 15.6072 15.6072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0133 0.1992 ( 5091 PWs) bands (ev): -62.7316 -62.7316 -59.1438 -59.1438 -34.1409 -34.1409 -31.1945 -31.1945 -30.2366 -30.2366 -30.1932 -30.1932 -24.5497 -24.5497 -24.3281 -24.3281 -7.4496 -7.4496 -6.7850 -6.7850 -6.6007 -6.6007 -6.0989 -6.0989 4.8402 4.8402 5.5092 5.5092 5.8277 5.8277 6.2758 6.2758 6.6038 6.6038 7.3847 7.3847 7.4766 7.4766 7.6480 7.6480 7.9932 7.9932 8.5465 8.5465 9.6638 9.6638 10.0162 10.0162 12.6454 12.6454 12.7141 12.7141 13.1801 13.1801 13.3436 13.3436 14.2382 14.2382 15.1372 15.1372 15.4907 15.4907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0133 0.3984 ( 5100 PWs) bands (ev): -62.7208 -62.7208 -59.1391 -59.1391 -34.1731 -34.1731 -31.2117 -31.2117 -30.2711 -30.2711 -30.1867 -30.1867 -24.6311 -24.6311 -24.3818 -24.3818 -7.1165 -7.1165 -6.7672 -6.7672 -6.5481 -6.5481 -6.1166 -6.1166 5.3240 5.3240 5.6125 5.6125 5.7378 5.7378 5.9207 5.9207 6.4275 6.4275 6.9288 6.9288 7.1505 7.1505 7.8220 7.8220 8.0179 8.0179 8.7012 8.7012 9.4843 9.4843 9.8149 9.8149 12.6213 12.6213 12.9147 12.9147 13.2131 13.2131 13.7568 13.7568 14.2178 14.2178 14.9748 14.9748 15.1707 15.1707 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 0.7806 0.7806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0133 0.5976 ( 5119 PWs) bands (ev): -62.7099 -62.7099 -59.1352 -59.1352 -34.2061 -34.2061 -31.2313 -31.2313 -30.3043 -30.3043 -30.1791 -30.1791 -24.7748 -24.7748 -24.3626 -24.3626 -7.0355 -7.0355 -6.8581 -6.8581 -6.2832 -6.2832 -5.9587 -5.9587 5.0527 5.0527 5.2829 5.2829 5.5312 5.5312 5.7166 5.7166 6.6238 6.6238 7.1801 7.1801 7.3168 7.3168 8.0393 8.0393 8.2003 8.2003 8.7328 8.7328 9.1696 9.1696 9.5560 9.5560 12.2948 12.2948 12.6530 12.6530 13.3365 13.3365 14.1545 14.1545 14.6637 14.6637 14.9533 14.9533 15.0563 15.0563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0133-0.7968 ( 5114 PWs) bands (ev): -62.7054 -62.7054 -59.1326 -59.1326 -34.2201 -34.2201 -31.2399 -31.2399 -30.3171 -30.3171 -30.1757 -30.1757 -24.8379 -24.8379 -24.3483 -24.3483 -7.1167 -7.1167 -6.8397 -6.8397 -6.1384 -6.1384 -5.8589 -5.8589 4.7592 4.7592 4.9508 4.9508 5.4872 5.4872 5.8325 5.8325 6.8122 6.8122 7.1647 7.1647 7.8177 7.8177 7.9501 7.9501 8.3481 8.3481 8.6354 8.6354 9.1638 9.1638 9.3153 9.3153 12.2640 12.2640 12.3551 12.3551 13.3782 13.3782 14.2177 14.2177 14.8145 14.8145 15.0242 15.0242 15.3197 15.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2134-0.0000 ( 5112 PWs) bands (ev): -62.7360 -62.7360 -59.1477 -59.1477 -34.1280 -34.1280 -31.1883 -31.1883 -30.2237 -30.2237 -30.1945 -30.1945 -24.5462 -24.5462 -24.2729 -24.2729 -7.5836 -7.5836 -6.9305 -6.9305 -6.4755 -6.4755 -6.0920 -6.0920 4.2373 4.2373 5.5818 5.5818 6.0900 6.0900 6.2407 6.2407 6.8761 6.8761 7.3218 7.3218 7.6803 7.6803 7.9052 7.9052 8.4751 8.4751 9.0403 9.0403 9.1175 9.1175 9.8612 9.8612 11.9232 11.9232 12.4692 12.4692 12.9167 12.9167 13.6265 13.6265 14.3374 14.3374 15.2732 15.2732 15.6640 15.6640 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 0.7540 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2134 0.1992 ( 5103 PWs) bands (ev): -62.7316 -62.7316 -59.1447 -59.1447 -34.1410 -34.1410 -31.1947 -31.1947 -30.2368 -30.2368 -30.1934 -30.1934 -24.5502 -24.5502 -24.3282 -24.3282 -7.4075 -7.4075 -6.8891 -6.8891 -6.4731 -6.4731 -6.1590 -6.1590 4.5370 4.5370 5.5498 5.5498 5.7432 5.7432 6.4601 6.4601 6.6655 6.6655 7.3569 7.3569 7.7583 7.7583 7.9826 7.9826 8.2297 8.2297 8.4962 8.4962 9.3458 9.3458 9.7658 9.7658 12.3338 12.3338 12.6709 12.6709 12.9054 12.9054 13.5332 13.5332 14.2434 14.2434 15.1651 15.1651 15.4939 15.4939 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 0.8754 0.8754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2134 0.3984 ( 5092 PWs) bands (ev): -62.7208 -62.7208 -59.1384 -59.1384 -34.1731 -34.1731 -31.2117 -31.2117 -30.2711 -30.2711 -30.1866 -30.1866 -24.6314 -24.6314 -24.3820 -24.3820 -7.0223 -7.0223 -6.8189 -6.8189 -6.5776 -6.5776 -6.1289 -6.1289 5.1737 5.1737 5.5250 5.5250 5.5949 5.5949 5.8585 5.8585 6.6325 6.6325 7.0619 7.0619 7.4038 7.4038 7.9706 7.9706 8.1551 8.1551 8.6537 8.6537 9.4056 9.4056 9.6556 9.6556 12.6826 12.6826 12.9246 12.9246 13.2083 13.2083 13.3375 13.3375 14.1579 14.1579 14.9317 14.9317 15.1518 15.1518 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 0.6322 0.6322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2134 0.5976 ( 5110 PWs) bands (ev): -62.7099 -62.7099 -59.1345 -59.1345 -34.2062 -34.2062 -31.2312 -31.2312 -30.3042 -30.3042 -30.1789 -30.1789 -24.7750 -24.7750 -24.3630 -24.3630 -6.9570 -6.9570 -6.8440 -6.8440 -6.3796 -6.3796 -5.9617 -5.9617 4.9817 4.9817 5.4421 5.4421 5.4788 5.4788 5.8413 5.8413 6.2396 6.2396 7.1184 7.1184 7.6390 7.6390 7.8045 7.8045 8.3331 8.3331 8.7255 8.7255 9.3447 9.3447 9.6315 9.6315 12.4179 12.4179 12.7856 12.7856 13.3209 13.3209 13.8417 13.8417 14.4883 14.4883 14.8425 14.8425 15.0844 15.0844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2134-0.7968 ( 5114 PWs) bands (ev): -62.7054 -62.7054 -59.1327 -59.1327 -34.2201 -34.2201 -31.2399 -31.2399 -30.3172 -30.3172 -30.1756 -30.1756 -24.8381 -24.8381 -24.3487 -24.3487 -7.0566 -7.0566 -6.8274 -6.8274 -6.1974 -6.1974 -5.8836 -5.8836 4.6993 4.6993 5.1667 5.1667 5.4590 5.4590 6.0130 6.0130 6.4999 6.4999 6.8594 6.8594 7.6531 7.6531 7.9102 7.9102 8.6025 8.6025 8.7373 8.7373 9.2934 9.2934 9.5221 9.5221 12.3051 12.3051 12.5867 12.5867 13.3702 13.3702 13.9307 13.9307 14.7645 14.7645 15.0299 15.0299 15.3400 15.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4135-0.0000 ( 5078 PWs) bands (ev): -62.7360 -62.7360 -59.1450 -59.1450 -34.1281 -34.1281 -31.1881 -31.1881 -30.2233 -30.2233 -30.1941 -30.1941 -24.5464 -24.5464 -24.2731 -24.2731 -7.5094 -7.5094 -7.1920 -7.1920 -6.2832 -6.2832 -6.0422 -6.0422 3.9968 3.9968 4.8045 4.8045 6.0556 6.0556 6.7473 6.7473 7.0928 7.0928 7.7871 7.7871 8.0164 8.0164 8.2690 8.2690 8.6066 8.6066 8.9239 8.9239 9.1394 9.1394 9.4685 9.4685 11.5660 11.5660 12.2329 12.2329 12.7968 12.7968 13.5066 13.5066 13.7894 13.7894 15.4587 15.4587 15.6625 15.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4135 0.1992 ( 5094 PWs) bands (ev): -62.7316 -62.7316 -59.1440 -59.1440 -34.1412 -34.1412 -31.1947 -31.1947 -30.2369 -30.2369 -30.1932 -30.1932 -24.5504 -24.5504 -24.3284 -24.3284 -7.3271 -7.3271 -7.1182 -7.1182 -6.3677 -6.3677 -6.0680 -6.0680 4.2609 4.2609 4.9388 4.9388 5.6856 5.6856 6.4356 6.4356 7.1460 7.1460 8.1255 8.1255 8.2815 8.2815 8.3011 8.3011 8.4393 8.4393 8.5071 8.5071 8.8535 8.8535 9.2699 9.2699 12.0161 12.0161 12.4933 12.4933 12.8346 12.8346 13.5003 13.5003 13.6765 13.6765 15.3082 15.3082 15.7976 15.7976 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4135 0.3984 ( 5093 PWs) bands (ev): -62.7208 -62.7208 -59.1385 -59.1385 -34.1732 -34.1732 -31.2118 -31.2118 -30.2712 -30.2712 -30.1867 -30.1867 -24.6316 -24.6316 -24.3826 -24.3826 -6.9511 -6.9511 -6.8949 -6.8949 -6.6116 -6.6116 -6.0609 -6.0609 4.8296 4.8296 5.2733 5.2733 5.4846 5.4846 5.6500 5.6500 7.0348 7.0348 7.5488 7.5488 7.6385 7.6385 8.2229 8.2229 8.3742 8.3742 8.7363 8.7363 9.2197 9.2197 9.3006 9.3006 12.8407 12.8407 12.8875 12.8875 12.9780 12.9780 13.3772 13.3772 13.6290 13.6290 14.8628 14.8628 15.7330 15.7330 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 0.9988 0.9988 0.9634 0.9634 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4135 0.5976 ( 5112 PWs) bands (ev): -62.7099 -62.7099 -59.1348 -59.1348 -34.2062 -34.2062 -31.2313 -31.2313 -30.3043 -30.3043 -30.1791 -30.1791 -24.7754 -24.7754 -24.3637 -24.3637 -6.9209 -6.9209 -6.7987 -6.7987 -6.4164 -6.4164 -5.9988 -5.9988 4.9523 4.9523 5.2005 5.2005 5.6130 5.6130 5.7618 5.7618 6.1453 6.1453 7.2530 7.2530 7.3455 7.3455 7.9570 7.9570 8.3562 8.3562 8.9637 8.9637 9.5895 9.5895 9.6632 9.6632 12.7924 12.7924 13.0139 13.0139 13.2468 13.2468 13.6135 13.6135 14.2506 14.2506 14.5386 14.5386 15.4994 15.4994 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4135-0.7968 ( 5108 PWs) bands (ev): -62.7054 -62.7054 -59.1324 -59.1324 -34.2202 -34.2202 -31.2399 -31.2399 -30.3172 -30.3172 -30.1756 -30.1756 -24.8384 -24.8384 -24.3495 -24.3495 -7.0313 -7.0313 -6.7460 -6.7460 -6.2367 -6.2367 -5.9536 -5.9536 4.7509 4.7509 5.1149 5.1149 5.7524 5.7524 5.8618 5.8618 6.1850 6.1850 6.7388 6.7388 7.2880 7.2880 7.8454 7.8454 8.6358 8.6358 9.0540 9.0540 9.6942 9.6942 9.7461 9.7461 12.7052 12.7052 12.8410 12.8410 13.3713 13.3713 13.7380 13.7380 14.3465 14.3465 15.2370 15.2370 15.4807 15.4807 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870-0.0000 ( 5092 PWs) bands (ev): -62.7360 -62.7360 -59.1458 -59.1458 -34.1282 -34.1282 -31.1882 -31.1882 -30.2234 -30.2234 -30.1943 -30.1943 -24.5461 -24.5461 -24.2732 -24.2732 -7.4510 -7.4510 -7.3314 -7.3314 -6.2744 -6.2744 -5.9424 -5.9424 4.0043 4.0043 4.5911 4.5911 6.0747 6.0747 6.8912 6.8912 7.0064 7.0064 7.3819 7.3819 7.9111 7.9111 8.7380 8.7380 8.9176 8.9176 9.0250 9.0250 9.2174 9.2174 9.2646 9.2646 11.8918 11.8918 12.0089 12.0089 12.9254 12.9254 13.1032 13.1032 13.7413 13.7413 15.4790 15.4790 15.6321 15.6321 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 0.6175 0.6175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870 0.1992 ( 5095 PWs) bands (ev): -62.7316 -62.7316 -59.1440 -59.1440 -34.1412 -34.1412 -31.1947 -31.1947 -30.2368 -30.2368 -30.1933 -30.1933 -24.5502 -24.5502 -24.3286 -24.3286 -7.2893 -7.2893 -7.2254 -7.2254 -6.3721 -6.3721 -5.9697 -5.9697 4.2116 4.2116 4.8069 4.8069 5.7463 5.7463 6.3083 6.3083 7.2196 7.2196 7.9003 7.9003 8.1926 8.1926 8.3138 8.3138 8.6715 8.6715 8.8097 8.8097 9.0143 9.0143 9.1147 9.1147 12.2922 12.2922 12.3529 12.3529 12.9397 12.9397 13.1374 13.1374 13.6850 13.6850 15.3753 15.3753 15.6781 15.6781 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 0.3615 0.3615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870 0.3984 ( 5092 PWs) bands (ev): -62.7208 -62.7208 -59.1385 -59.1385 -34.1732 -34.1732 -31.2118 -31.2118 -30.2712 -30.2712 -30.1866 -30.1866 -24.6316 -24.6316 -24.3826 -24.3826 -7.0658 -7.0658 -6.8273 -6.8273 -6.5991 -6.5991 -6.0087 -6.0087 4.6377 4.6377 5.3385 5.3385 5.5690 5.5690 5.5938 5.5938 6.9163 6.9163 7.6203 7.6203 7.7299 7.7299 8.1503 8.1503 8.4435 8.4435 8.7947 8.7947 9.0051 9.0051 9.5129 9.5129 12.8009 12.8009 12.9473 12.9473 13.0261 13.0261 13.2762 13.2762 13.7718 13.7718 14.8605 14.8605 15.8484 15.8484 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 0.9999 0.9999 0.2443 0.2443 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870 0.5976 ( 5112 PWs) bands (ev): -62.7099 -62.7099 -59.1348 -59.1348 -34.2062 -34.2062 -31.2313 -31.2313 -30.3044 -30.3044 -30.1790 -30.1790 -24.7754 -24.7754 -24.3638 -24.3638 -6.9964 -6.9964 -6.7701 -6.7701 -6.3459 -6.3459 -6.0110 -6.0110 5.0141 5.0141 5.0953 5.0953 5.3599 5.3599 5.9064 5.9064 6.1946 6.1946 7.1297 7.1297 7.5970 7.5970 7.9794 7.9794 8.1919 8.1919 9.0642 9.0642 9.4908 9.4908 9.7408 9.7408 12.7228 12.7228 13.0506 13.0506 13.2403 13.2403 13.9689 13.9689 14.1774 14.1774 14.5020 14.5020 15.7575 15.7575 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870-0.7968 ( 5108 PWs) bands (ev): -62.7054 -62.7054 -59.1323 -59.1323 -34.2202 -34.2202 -31.2398 -31.2398 -30.3171 -30.3171 -30.1758 -30.1758 -24.8384 -24.8384 -24.3496 -24.3496 -7.0809 -7.0809 -6.7016 -6.7016 -6.2116 -6.2116 -5.9641 -5.9641 4.8972 4.8972 5.0332 5.0332 5.4602 5.4602 5.6712 5.6712 6.5331 6.5331 6.6600 6.6600 7.4890 7.4890 7.8438 7.8438 8.4769 8.4769 9.1414 9.1414 9.6434 9.6434 9.7609 9.7609 12.5906 12.5906 13.0980 13.0980 13.4014 13.4014 13.9202 13.9202 14.2038 14.2038 15.2668 15.2668 15.4890 15.4890 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 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 = 0.4000-0.1868-0.0000 ( 5094 PWs) bands (ev): -62.7360 -62.7360 -59.1462 -59.1462 -34.1280 -34.1280 -31.1881 -31.1881 -30.2234 -30.2234 -30.1942 -30.1942 -24.5457 -24.5457 -24.2731 -24.2731 -7.5531 -7.5531 -7.1657 -7.1657 -6.3336 -6.3336 -5.9857 -5.9857 4.4441 4.4441 4.7323 4.7323 6.1243 6.1243 6.3349 6.3349 7.1076 7.1076 7.1338 7.1338 7.5285 7.5285 8.3869 8.3869 8.7880 8.7880 9.0360 9.0360 9.2789 9.2789 9.6811 9.6811 12.2343 12.2343 12.3542 12.3542 13.1252 13.1252 13.4812 13.4812 13.5523 13.5523 15.4245 15.4245 15.5090 15.5090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1868 0.1992 ( 5099 PWs) bands (ev): -62.7316 -62.7316 -59.1443 -59.1443 -34.1410 -34.1410 -31.1946 -31.1946 -30.2368 -30.2368 -30.1933 -30.1933 -24.5498 -24.5498 -24.3283 -24.3283 -7.4047 -7.4047 -7.0580 -7.0580 -6.4079 -6.4079 -6.0194 -6.0194 4.6314 4.6314 4.9525 4.9525 5.8186 5.8186 6.2347 6.2347 6.8367 6.8367 7.5496 7.5496 7.7808 7.7808 8.0447 8.0447 8.3412 8.3412 8.7501 8.7501 9.3148 9.3148 9.7243 9.7243 12.4815 12.4815 12.7049 12.7049 13.1626 13.1626 13.2338 13.2338 13.7562 13.7562 15.2887 15.2887 15.5465 15.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1868 0.3984 ( 5105 PWs) bands (ev): -62.7208 -62.7208 -59.1394 -59.1394 -34.1731 -34.1731 -31.2118 -31.2118 -30.2712 -30.2712 -30.1868 -30.1868 -24.6312 -24.6312 -24.3821 -24.3821 -7.1337 -7.1337 -6.7817 -6.7817 -6.5670 -6.5670 -6.0371 -6.0371 4.8639 4.8639 5.5837 5.5837 5.6872 5.6872 5.7854 5.7854 6.4867 6.4867 7.1977 7.1977 7.4804 7.4804 7.9335 7.9335 8.3621 8.3621 8.6523 8.6523 9.3044 9.3044 9.7453 9.7453 12.7035 12.7035 12.9164 12.9164 12.9915 12.9915 13.7510 13.7510 14.0575 14.0575 14.9317 14.9317 15.4763 15.4763 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 0.7589 0.7589 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1868 0.5976 ( 5116 PWs) bands (ev): -62.7099 -62.7099 -59.1350 -59.1350 -34.2062 -34.2062 -31.2312 -31.2312 -30.3042 -30.3042 -30.1792 -30.1792 -24.7750 -24.7750 -24.3631 -24.3631 -7.0616 -7.0616 -6.8000 -6.8000 -6.2853 -6.2853 -5.9769 -5.9769 4.9992 4.9992 5.2806 5.2806 5.3715 5.3715 5.7234 5.7234 6.4396 6.4396 7.1745 7.1745 7.6026 7.6026 7.9478 7.9478 8.1620 8.1620 8.8821 8.8821 9.2934 9.2934 9.6421 9.6421 12.4345 12.4345 12.8170 12.8170 13.2709 13.2709 14.2189 14.2189 14.4960 14.4960 14.8104 14.8104 15.3855 15.3855 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1868-0.7968 ( 5112 PWs) bands (ev): -62.7054 -62.7054 -59.1324 -59.1324 -34.2201 -34.2201 -31.2399 -31.2399 -30.3172 -30.3172 -30.1757 -30.1757 -24.8381 -24.8381 -24.3488 -24.3488 -7.1297 -7.1297 -6.7692 -6.7692 -6.1500 -6.1500 -5.9007 -5.9007 4.8711 4.8711 4.9855 4.9855 5.3496 5.3496 5.7123 5.7123 6.5306 6.5306 7.1680 7.1680 7.7777 7.7777 7.9968 7.9968 8.2178 8.2178 8.9799 8.9799 9.3324 9.3324 9.4087 9.4087 12.3753 12.3753 12.6764 12.6764 13.3859 13.3859 14.3117 14.3117 14.4840 14.4840 15.1795 15.1795 15.4481 15.4481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9320 ev ! total energy = -459.44237594 Ry Harris-Foulkes estimate = -459.44237594 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -153.03529806 Ry hartree contribution = 103.88256708 Ry xc contribution = -89.71445690 Ry ewald contribution = -320.57484346 Ry smearing contrib. (-TS) = -0.00034460 Ry convergence has been achieved in 19 iterations Writing output data file CrWO4.save init_run : 2.62s CPU 2.74s WALL ( 1 calls) electrons : 149.31s CPU 154.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.46s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 131.42s CPU 136.18s WALL ( 19 calls) sum_band : 17.02s CPU 17.31s WALL ( 19 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 20 calls) v_h : 0.00s CPU 0.00s WALL ( 20 calls) v_xc : 0.04s CPU 0.04s WALL ( 20 calls) newd : 0.76s CPU 0.77s WALL ( 20 calls) mix_rho : 0.04s CPU 0.05s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.44s WALL ( 2535 calls) cegterg : 126.09s CPU 127.87s WALL ( 1235 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.78s WALL ( 1235 calls) addusdens : 0.43s CPU 0.44s WALL ( 19 calls) Called by *egterg: h_psi : 73.25s CPU 74.56s WALL ( 5178 calls) s_psi : 3.39s CPU 3.40s WALL ( 5178 calls) g_psi : 0.23s CPU 0.23s WALL ( 3878 calls) cdiaghg : 35.02s CPU 35.52s WALL ( 5113 calls) cegterg:over : 4.97s CPU 4.97s WALL ( 3878 calls) cegterg:upda : 4.29s CPU 4.32s WALL ( 3878 calls) cegterg:last : 1.77s CPU 1.77s WALL ( 1299 calls) cdiaghg:chol : 1.96s CPU 2.07s WALL ( 5113 calls) cdiaghg:inve : 1.20s CPU 1.30s WALL ( 5113 calls) cdiaghg:para : 2.25s CPU 2.18s WALL ( 10226 calls) Called by h_psi: h_psi:vloc : 62.88s CPU 64.01s WALL ( 5178 calls) h_psi:vnl : 10.10s CPU 10.23s WALL ( 5178 calls) add_vuspsi : 4.76s CPU 4.88s WALL ( 5178 calls) General routines calbec : 6.99s CPU 7.03s WALL ( 6413 calls) fft : 0.11s CPU 0.11s WALL ( 604 calls) ffts : 0.05s CPU 0.03s WALL ( 156 calls) fftw : 71.70s CPU 72.92s WALL ( 955052 calls) interpolate : 0.09s CPU 0.06s WALL ( 156 calls) Parallel routines fft_scatter : 29.98s CPU 30.36s WALL ( 955812 calls) PWSCF : 2m37.17s CPU 2m46.94s WALL This run was terminated on: 17:36:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=