Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:20 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 76 22 3006 3006 464 Max 77 77 23 3013 3013 467 Sum 2769 2769 807 108391 108391 16785 bravais-lattice index = 14 lattice parameter (alat) = 10.4764 a.u. unit-cell volume = 767.3737 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.476380 celldm(2)= 1.000000 celldm(3)= 0.863297 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.634334 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.634334 0.773059 0.000000 ) a(3) = ( 0.000000 0.000000 0.863297 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.820549 -0.000000 ) b(2) = ( 0.000000 1.293562 -0.000000 ) b(3) = ( 0.000000 0.000000 1.158350 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.4316486 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4316486 ) 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2316699), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4633399), wk = 0.0111111 k( 4) = ( 0.0000000 0.2155936 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2155936 0.2316699), wk = 0.0222222 k( 6) = ( 0.0000000 0.2155936 0.4633399), wk = 0.0222222 k( 7) = ( 0.0000000 0.4311872 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.4311872 0.2316699), wk = 0.0222222 k( 9) = ( 0.0000000 0.4311872 0.4633399), wk = 0.0222222 k( 10) = ( 0.0000000 -0.6467808 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.6467808 0.2316699), wk = 0.0111111 k( 12) = ( 0.0000000 -0.6467808 0.4633399), wk = 0.0111111 k( 13) = ( 0.1666667 0.1367582 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1367582 0.2316699), wk = 0.0222222 k( 15) = ( 0.1666667 0.1367582 0.4633399), wk = 0.0222222 k( 16) = ( 0.1666667 0.3523518 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.3523518 0.2316699), wk = 0.0222222 k( 18) = ( 0.1666667 0.3523518 0.4633399), wk = 0.0222222 k( 19) = ( 0.1666667 0.5679454 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.5679454 0.2316699), wk = 0.0222222 k( 21) = ( 0.1666667 0.5679454 0.4633399), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5100225 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5100225 0.2316699), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5100225 0.4633399), wk = 0.0222222 k( 25) = ( 0.1666667 -0.2944289 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.2944289 0.2316699), wk = 0.0222222 k( 27) = ( 0.1666667 -0.2944289 0.4633399), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0788353 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0788353 0.2316699), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0788353 0.4633399), wk = 0.0222222 k( 31) = ( 0.3333333 0.2735165 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.2735165 0.2316699), wk = 0.0222222 k( 33) = ( 0.3333333 0.2735165 0.4633399), wk = 0.0222222 k( 34) = ( 0.3333333 0.4891101 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.4891101 0.2316699), wk = 0.0222222 k( 36) = ( 0.3333333 0.4891101 0.4633399), wk = 0.0222222 k( 37) = ( 0.3333333 0.7047036 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.7047036 0.2316699), wk = 0.0222222 k( 39) = ( 0.3333333 0.7047036 0.4633399), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3732643 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3732643 0.2316699), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3732643 0.4633399), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1576707 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1576707 0.2316699), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1576707 0.4633399), wk = 0.0222222 k( 46) = ( 0.3333333 0.0579229 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.0579229 0.2316699), wk = 0.0222222 k( 48) = ( 0.3333333 0.0579229 0.4633399), wk = 0.0222222 k( 49) = ( -0.5000000 -0.4102747 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.4102747 0.2316699), wk = 0.0111111 k( 51) = ( -0.5000000 -0.4102747 0.4633399), wk = 0.0111111 k( 52) = ( -0.5000000 -0.1946811 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.1946811 0.2316699), wk = 0.0222222 k( 54) = ( -0.5000000 -0.1946811 0.4633399), wk = 0.0222222 k( 55) = ( -0.5000000 0.0209125 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.0209125 0.2316699), wk = 0.0222222 k( 57) = ( -0.5000000 0.0209125 0.4633399), wk = 0.0222222 k( 58) = ( -0.5000000 -1.0570555 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.0570555 0.2316699), wk = 0.0111111 k( 60) = ( -0.5000000 -1.0570555 0.4633399), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 108391 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 768, 46) NL pseudopotentials 0.73 Mb ( 384, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3013) G-vector shells 0.01 Mb ( 1459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 768, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 124, 2, 46) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 37.97760, renormalised to 38.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 5.2 total cpu time spent up to now is 32.6 secs total energy = -292.45868078 Ry Harris-Foulkes estimate = -292.53053399 Ry estimated scf accuracy < 0.09554135 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.6 secs total energy = -292.40348513 Ry Harris-Foulkes estimate = -292.52834657 Ry estimated scf accuracy < 0.87359827 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.1 total cpu time spent up to now is 65.9 secs total energy = -288.55510238 Ry Harris-Foulkes estimate = -293.30929473 Ry estimated scf accuracy < 1526.80383564 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 4.8 total cpu time spent up to now is 83.1 secs total energy = -292.50036912 Ry Harris-Foulkes estimate = -292.50070425 Ry estimated scf accuracy < 0.11019257 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 92.9 secs total energy = -292.50016248 Ry Harris-Foulkes estimate = -292.50059977 Ry estimated scf accuracy < 0.09861152 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.3 secs total energy = -292.49835459 Ry Harris-Foulkes estimate = -292.50244101 Ry estimated scf accuracy < 0.25243064 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -292.50000523 Ry Harris-Foulkes estimate = -292.50026246 Ry estimated scf accuracy < 0.07425652 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 123.8 secs total energy = -292.49984778 Ry Harris-Foulkes estimate = -292.50002646 Ry estimated scf accuracy < 0.05548914 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 133.5 secs total energy = -292.49975939 Ry Harris-Foulkes estimate = -292.49986015 Ry estimated scf accuracy < 0.04189903 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 143.3 secs total energy = -292.49967087 Ry Harris-Foulkes estimate = -292.49976468 Ry estimated scf accuracy < 0.03404167 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -292.49925852 Ry Harris-Foulkes estimate = -292.49967603 Ry estimated scf accuracy < 0.02697565 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 162.8 secs total energy = -292.49927889 Ry Harris-Foulkes estimate = -292.49938312 Ry estimated scf accuracy < 0.00411986 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 173.2 secs total energy = -292.49933773 Ry Harris-Foulkes estimate = -292.49933797 Ry estimated scf accuracy < 0.00000934 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.3 total cpu time spent up to now is 183.9 secs total energy = -292.49933851 Ry Harris-Foulkes estimate = -292.49933852 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.1 total cpu time spent up to now is 196.2 secs total energy = -292.49933851 Ry Harris-Foulkes estimate = -292.49933853 Ry estimated scf accuracy < 0.00000080 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 206.7 secs total energy = -292.49933852 Ry Harris-Foulkes estimate = -292.49933852 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 217.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13573 PWs) bands (ev): -40.1711 -40.1711 -40.1621 -40.1621 -39.9606 -39.9606 -39.9573 -39.9573 -6.2863 -6.2863 -6.1298 -6.1298 -6.1081 -6.1081 -6.1031 -6.1031 -4.2910 -4.2910 -4.1545 -4.1545 -3.9251 -3.9251 -3.8501 -3.8501 -3.7049 -3.7049 -3.6929 -3.6929 -2.0874 -2.0874 2.8081 2.8081 4.8243 4.8243 5.7459 5.7459 6.3072 6.3072 7.8295 7.8295 8.0503 8.0503 9.1091 9.1091 9.3959 9.3959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2317 ( 13533 PWs) bands (ev): -40.1702 -40.1702 -40.1629 -40.1629 -39.9603 -39.9603 -39.9576 -39.9576 -6.2845 -6.2845 -6.1797 -6.1797 -6.1032 -6.1032 -6.0758 -6.0758 -4.2487 -4.2487 -4.1763 -4.1763 -3.9241 -3.9241 -3.8691 -3.8691 -3.7667 -3.7667 -3.5820 -3.5820 -1.8334 -1.8334 1.8702 1.8702 5.0949 5.0949 5.8218 5.8218 6.6754 6.6754 8.0282 8.0282 8.7311 8.7311 9.0926 9.0926 9.1183 9.1183 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 0.0000 0.0000 k = 0.0000 0.0000 0.4633 ( 13534 PWs) bands (ev): -40.1679 -40.1679 -40.1651 -40.1651 -39.9595 -39.9595 -39.9585 -39.9585 -6.2689 -6.2689 -6.2307 -6.2307 -6.0930 -6.0930 -6.0771 -6.0771 -4.2113 -4.2113 -4.1927 -4.1927 -3.9442 -3.9442 -3.8665 -3.8665 -3.6986 -3.6986 -3.5851 -3.5851 -1.0278 -1.0278 0.2904 0.2904 5.7040 5.7040 6.0547 6.0547 7.5120 7.5120 7.9807 7.9807 8.0409 8.0409 8.4262 8.4262 9.4115 9.4115 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 0.0000 0.0000 k = 0.0000 0.2156-0.0000 ( 13562 PWs) bands (ev): -40.1709 -40.1709 -40.1621 -40.1621 -39.9605 -39.9605 -39.9576 -39.9576 -6.2854 -6.2854 -6.1257 -6.1257 -6.1074 -6.1074 -6.1046 -6.1046 -4.2891 -4.2891 -4.1582 -4.1582 -3.9212 -3.9212 -3.8429 -3.8429 -3.7035 -3.7035 -3.6947 -3.6947 -1.9757 -1.9757 2.6664 2.6664 4.9577 4.9577 5.2284 5.2284 6.0936 6.0936 7.1791 7.1791 8.1413 8.1413 10.1118 10.1118 10.6723 10.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2156 0.2317 ( 13554 PWs) bands (ev): -40.1701 -40.1701 -40.1629 -40.1629 -39.9602 -39.9602 -39.9579 -39.9579 -6.2839 -6.2839 -6.1790 -6.1790 -6.1022 -6.1022 -6.0735 -6.0735 -4.2492 -4.2492 -4.1769 -4.1769 -3.9171 -3.9171 -3.8698 -3.8698 -3.7604 -3.7604 -3.5844 -3.5844 -1.7207 -1.7207 1.9206 1.9206 4.7168 4.7168 5.5591 5.5591 6.2489 6.2489 7.4081 7.4081 8.3629 8.3629 9.5322 9.5322 10.1821 10.1822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2156 0.4633 ( 13529 PWs) bands (ev): -40.1678 -40.1678 -40.1650 -40.1650 -39.9595 -39.9595 -39.9586 -39.9586 -6.2692 -6.2692 -6.2313 -6.2313 -6.0904 -6.0904 -6.0738 -6.0738 -4.2129 -4.2129 -4.1924 -4.1924 -3.9376 -3.9376 -3.8644 -3.8644 -3.6954 -3.6954 -3.5855 -3.5855 -0.9124 -0.9124 0.4054 0.4054 5.1573 5.1573 5.8554 5.8554 6.4523 6.4523 7.1210 7.1210 7.9375 7.9375 8.5143 8.5143 9.8922 9.8922 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 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4312-0.0000 ( 13529 PWs) bands (ev): -40.1706 -40.1706 -40.1622 -40.1622 -39.9600 -39.9600 -39.9583 -39.9583 -6.2835 -6.2835 -6.1174 -6.1174 -6.1101 -6.1101 -6.1040 -6.1040 -4.2853 -4.2853 -4.1655 -4.1655 -3.9139 -3.9139 -3.8287 -3.8287 -3.7024 -3.7024 -3.6959 -3.6959 -1.7144 -1.7144 2.3278 2.3278 4.1152 4.1152 5.3787 5.3787 6.0096 6.0096 7.2055 7.2055 8.4162 8.4162 9.5674 9.5674 10.4049 10.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4312 0.2317 ( 13535 PWs) bands (ev): -40.1698 -40.1698 -40.1629 -40.1629 -39.9598 -39.9598 -39.9585 -39.9585 -6.2828 -6.2828 -6.1782 -6.1782 -6.1003 -6.1003 -6.0686 -6.0686 -4.2504 -4.2504 -4.1780 -4.1780 -3.9053 -3.9053 -3.8691 -3.8691 -3.7473 -3.7473 -3.5891 -3.5891 -1.4578 -1.4578 1.9694 1.9694 3.9988 3.9988 5.0261 5.0261 5.7202 5.7202 7.1317 7.1317 8.3510 8.3510 9.5730 9.5730 10.2810 10.2810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4312 0.4633 ( 13530 PWs) bands (ev): -40.1676 -40.1676 -40.1650 -40.1650 -39.9595 -39.9595 -39.9589 -39.9589 -6.2696 -6.2696 -6.2324 -6.2324 -6.0854 -6.0854 -6.0672 -6.0672 -4.2162 -4.2162 -4.1917 -4.1917 -3.9249 -3.9249 -3.8606 -3.8606 -3.6874 -3.6874 -3.5857 -3.5857 -0.6437 -0.6437 0.6682 0.6682 4.3472 4.3472 5.1830 5.1830 5.4975 5.4975 5.8823 5.8823 8.3625 8.3625 8.5675 8.5675 10.5248 10.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6468 0.0000 ( 13526 PWs) bands (ev): -40.1705 -40.1705 -40.1622 -40.1622 -39.9592 -39.9592 -39.9591 -39.9591 -6.2825 -6.2825 -6.1129 -6.1129 -6.1123 -6.1123 -6.1032 -6.1032 -4.2834 -4.2834 -4.1692 -4.1692 -3.9104 -3.9104 -3.8218 -3.8218 -3.7028 -3.7028 -3.6950 -3.6950 -1.5569 -1.5569 2.1022 2.1022 3.7735 3.7735 5.2618 5.2618 6.3547 6.3547 7.4468 7.4468 8.5675 8.5675 8.6971 8.6971 10.3693 10.3694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6468 0.2317 ( 13536 PWs) bands (ev): -40.1696 -40.1696 -40.1629 -40.1629 -39.9592 -39.9592 -39.9592 -39.9592 -6.2822 -6.2822 -6.1780 -6.1780 -6.0992 -6.0992 -6.0660 -6.0660 -4.2511 -4.2511 -4.1785 -4.1785 -3.9011 -3.9011 -3.8671 -3.8671 -3.7405 -3.7405 -3.5913 -3.5913 -1.2995 -1.2995 1.9360 1.9360 3.6564 3.6564 4.9800 4.9800 5.4796 5.4796 6.6920 6.6920 8.8795 8.8795 9.5479 9.5479 10.4043 10.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6468 0.4633 ( 13528 PWs) bands (ev): -40.1675 -40.1675 -40.1649 -40.1649 -39.9593 -39.9593 -39.9593 -39.9593 -6.2698 -6.2698 -6.2330 -6.2330 -6.0829 -6.0829 -6.0639 -6.0639 -4.2178 -4.2178 -4.1915 -4.1915 -3.9189 -3.9189 -3.8590 -3.8590 -3.6826 -3.6826 -3.5855 -3.5855 -0.4821 -0.4821 0.8217 0.8217 3.9258 3.9258 4.8539 4.8539 5.1937 5.1937 5.4770 5.4770 8.4635 8.4635 8.5121 8.5121 11.9434 11.9436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1368-0.0000 ( 13562 PWs) bands (ev): -40.1709 -40.1709 -40.1621 -40.1621 -39.9605 -39.9605 -39.9576 -39.9576 -6.2854 -6.2854 -6.1257 -6.1257 -6.1074 -6.1074 -6.1046 -6.1046 -4.2891 -4.2891 -4.1582 -4.1582 -3.9212 -3.9212 -3.8429 -3.8429 -3.7035 -3.7035 -3.6947 -3.6947 -1.9757 -1.9757 2.6664 2.6664 4.9577 4.9577 5.2284 5.2284 6.0936 6.0936 7.1791 7.1791 8.1413 8.1413 10.1118 10.1118 10.6723 10.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1368 0.2317 ( 13554 PWs) bands (ev): -40.1701 -40.1701 -40.1629 -40.1629 -39.9602 -39.9602 -39.9579 -39.9579 -6.2839 -6.2839 -6.1790 -6.1790 -6.1022 -6.1022 -6.0735 -6.0735 -4.2492 -4.2492 -4.1769 -4.1769 -3.9171 -3.9171 -3.8698 -3.8698 -3.7604 -3.7604 -3.5844 -3.5844 -1.7207 -1.7207 1.9206 1.9206 4.7168 4.7168 5.5591 5.5591 6.2489 6.2489 7.4081 7.4081 8.3629 8.3629 9.5322 9.5322 10.1821 10.1821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1368 0.4633 ( 13529 PWs) bands (ev): -40.1678 -40.1678 -40.1650 -40.1650 -39.9595 -39.9595 -39.9586 -39.9586 -6.2692 -6.2692 -6.2313 -6.2313 -6.0904 -6.0904 -6.0738 -6.0738 -4.2129 -4.2129 -4.1924 -4.1924 -3.9376 -3.9376 -3.8644 -3.8644 -3.6954 -3.6954 -3.5855 -3.5855 -0.9124 -0.9124 0.4054 0.4054 5.1573 5.1573 5.8554 5.8554 6.4523 6.4523 7.1210 7.1210 7.9375 7.9375 8.5143 8.5143 9.8921 9.8922 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 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3524-0.0000 ( 13523 PWs) bands (ev): -40.1707 -40.1707 -40.1621 -40.1621 -39.9599 -39.9599 -39.9583 -39.9583 -6.2842 -6.2842 -6.1192 -6.1192 -6.1085 -6.1085 -6.1047 -6.1047 -4.2871 -4.2871 -4.1654 -4.1654 -3.9154 -3.9154 -3.8288 -3.8288 -3.7029 -3.7029 -3.6935 -3.6935 -1.7644 -1.7644 2.6736 2.6736 3.9299 3.9299 5.4528 5.4528 6.2327 6.2327 6.6211 6.6211 7.9470 7.9470 10.1836 10.1836 10.6865 10.6866 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3524 0.2317 ( 13538 PWs) bands (ev): -40.1699 -40.1699 -40.1629 -40.1629 -39.9598 -39.9598 -39.9585 -39.9585 -6.2832 -6.2832 -6.1781 -6.1781 -6.1002 -6.1002 -6.0698 -6.0698 -4.2502 -4.2502 -4.1795 -4.1795 -3.9065 -3.9065 -3.8695 -3.8695 -3.7462 -3.7462 -3.5875 -3.5875 -1.5082 -1.5082 2.0845 2.0845 4.1418 4.1418 4.8591 4.8591 6.2863 6.2863 6.6448 6.6448 8.1259 8.1259 9.4534 9.4534 10.2227 10.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3524 0.4633 ( 13539 PWs) bands (ev): -40.1676 -40.1676 -40.1649 -40.1649 -39.9595 -39.9595 -39.9589 -39.9589 -6.2694 -6.2694 -6.2318 -6.2318 -6.0863 -6.0863 -6.0686 -6.0686 -4.2159 -4.2159 -4.1925 -4.1925 -3.9263 -3.9263 -3.8596 -3.8596 -3.6864 -3.6864 -3.5838 -3.5838 -0.6949 -0.6949 0.6316 0.6316 4.7438 4.7438 5.0777 5.0777 5.7548 5.7548 6.0447 6.0447 8.0086 8.0086 8.5279 8.5279 10.0585 10.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5679-0.0000 ( 13530 PWs) bands (ev): -40.1705 -40.1705 -40.1622 -40.1622 -39.9592 -39.9592 -39.9592 -39.9592 -6.2825 -6.2825 -6.1153 -6.1153 -6.1093 -6.1093 -6.1039 -6.1039 -4.2834 -4.2834 -4.1693 -4.1693 -3.9101 -3.9101 -3.8218 -3.8218 -3.7058 -3.7058 -3.6921 -3.6921 -1.5590 -1.5590 2.1944 2.1944 3.4501 3.4501 5.7585 5.7585 6.4377 6.4377 7.3405 7.3405 7.9978 7.9978 9.0111 9.0111 9.8790 9.8790 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5679 0.2317 ( 13537 PWs) bands (ev): -40.1696 -40.1696 -40.1629 -40.1629 -39.9592 -39.9592 -39.9592 -39.9592 -6.2822 -6.2822 -6.1780 -6.1780 -6.0992 -6.0992 -6.0660 -6.0660 -4.2509 -4.2509 -4.1787 -4.1787 -3.9009 -3.9009 -3.8674 -3.8674 -3.7402 -3.7402 -3.5913 -3.5913 -1.3012 -1.3012 1.9705 1.9705 3.5994 3.5994 4.6583 4.6583 6.0930 6.0930 6.6931 6.6931 8.3880 8.3880 9.4287 9.4287 10.2155 10.2155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5679 0.4633 ( 13519 PWs) bands (ev): -40.1675 -40.1675 -40.1649 -40.1649 -39.9593 -39.9593 -39.9593 -39.9593 -6.2698 -6.2698 -6.2330 -6.2330 -6.0829 -6.0829 -6.0639 -6.0639 -4.2183 -4.2183 -4.1910 -4.1910 -3.9187 -3.9187 -3.8589 -3.8589 -3.6828 -3.6828 -3.5855 -3.5855 -0.4831 -0.4831 0.8217 0.8217 4.0723 4.0723 4.6001 4.6001 5.1693 5.1693 5.5313 5.5313 8.4950 8.4950 9.1038 9.1038 10.6499 10.6499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5100 0.0000 ( 13566 PWs) bands (ev): -40.1705 -40.1705 -40.1623 -40.1623 -39.9600 -39.9600 -39.9583 -39.9583 -6.2820 -6.2820 -6.1152 -6.1152 -6.1105 -6.1105 -6.1040 -6.1040 -4.2815 -4.2815 -4.1659 -4.1659 -3.9105 -3.9105 -3.8284 -3.8284 -3.7095 -3.7095 -3.6927 -3.6927 -1.6066 -1.6066 1.8763 1.8763 3.8068 3.8068 5.8762 5.8762 6.5045 6.5045 7.4792 7.4792 8.6905 8.6905 9.0448 9.0448 9.8195 9.8195 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 0.4249 0.4249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5100 0.2317 ( 13556 PWs) bands (ev): -40.1696 -40.1696 -40.1630 -40.1630 -39.9599 -39.9599 -39.9585 -39.9585 -6.2819 -6.2819 -6.1785 -6.1785 -6.1001 -6.1001 -6.0662 -6.0662 -4.2505 -4.2505 -4.1754 -4.1754 -3.9024 -3.9024 -3.8692 -3.8692 -3.7490 -3.7490 -3.5921 -3.5921 -1.3485 -1.3485 1.7338 1.7338 3.9057 3.9057 4.5875 4.5875 6.2068 6.2068 6.9619 6.9619 8.7059 8.7059 9.7541 9.7541 10.6467 10.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5100 0.4633 ( 13551 PWs) bands (ev): -40.1675 -40.1675 -40.1650 -40.1650 -39.9595 -39.9595 -39.9590 -39.9590 -6.2701 -6.2701 -6.2337 -6.2337 -6.0836 -6.0836 -6.0644 -6.0644 -4.2176 -4.2176 -4.1895 -4.1895 -3.9215 -3.9215 -3.8627 -3.8627 -3.6897 -3.6897 -3.5894 -3.5894 -0.5330 -0.5330 0.7394 0.7394 3.9894 3.9894 4.7614 4.7614 5.0717 5.0717 5.8206 5.8206 8.8295 8.8295 9.5632 9.5632 11.9798 11.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2944 0.0000 ( 13550 PWs) bands (ev): -40.1707 -40.1707 -40.1623 -40.1623 -39.9605 -39.9605 -39.9576 -39.9576 -6.2832 -6.2832 -6.1214 -6.1214 -6.1085 -6.1085 -6.1052 -6.1052 -4.2834 -4.2834 -4.1586 -4.1586 -3.9164 -3.9164 -3.8423 -3.8423 -3.7090 -3.7090 -3.6954 -3.6954 -1.8441 -1.8441 1.9567 1.9567 4.8497 4.8497 5.4461 5.4461 6.4405 6.4405 7.7643 7.7643 9.0693 9.0693 9.4852 9.4852 9.5934 9.5934 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 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2944 0.2317 ( 13549 PWs) bands (ev): -40.1698 -40.1698 -40.1631 -40.1631 -39.9602 -39.9602 -39.9579 -39.9579 -6.2826 -6.2826 -6.1792 -6.1792 -6.1023 -6.1023 -6.0700 -6.0700 -4.2493 -4.2493 -4.1729 -4.1729 -3.9120 -3.9120 -3.8707 -3.8707 -3.7635 -3.7635 -3.5892 -3.5892 -1.5866 -1.5866 1.6755 1.6755 4.2229 4.2229 5.1771 5.1771 6.6460 6.6460 7.8239 7.8239 8.5277 8.5277 9.5086 9.5086 10.1119 10.1119 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 0.0000 0.0000 k = 0.1667-0.2944 0.4633 ( 13538 PWs) bands (ev): -40.1677 -40.1677 -40.1651 -40.1651 -39.9596 -39.9596 -39.9587 -39.9587 -6.2699 -6.2699 -6.2332 -6.2332 -6.0878 -6.0878 -6.0695 -6.0695 -4.2145 -4.2145 -4.1894 -4.1894 -3.9328 -3.9328 -3.8675 -3.8675 -3.6993 -3.6993 -3.5912 -3.5912 -0.7750 -0.7750 0.5049 0.5049 4.2037 4.2037 5.1993 5.1993 5.9764 5.9764 7.0145 7.0145 9.0410 9.0410 9.8013 9.8013 10.3915 10.3915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0788-0.0000 ( 13579 PWs) bands (ev): -40.1709 -40.1709 -40.1623 -40.1623 -39.9606 -39.9606 -39.9573 -39.9573 -6.2849 -6.2849 -6.1271 -6.1271 -6.1076 -6.1076 -6.1045 -6.1045 -4.2872 -4.2872 -4.1547 -4.1547 -3.9219 -3.9219 -3.8497 -3.8497 -3.7056 -3.7056 -3.6965 -3.6965 -2.0101 -2.0101 2.2961 2.2961 5.0472 5.0472 5.8607 5.8607 6.1830 6.1830 8.2446 8.2446 8.6005 8.6005 8.8808 8.8808 9.6588 9.6588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0788 0.2317 ( 13545 PWs) bands (ev): -40.1701 -40.1701 -40.1630 -40.1630 -39.9603 -39.9603 -39.9576 -39.9576 -6.2836 -6.2836 -6.1796 -6.1796 -6.1034 -6.1034 -6.0735 -6.0735 -4.2487 -4.2487 -4.1736 -4.1736 -3.9207 -3.9207 -3.8697 -3.8697 -3.7688 -3.7688 -3.5853 -3.5853 -1.7542 -1.7542 1.7522 1.7522 4.3798 4.3798 6.1826 6.1826 6.8554 6.8554 7.9010 7.9010 8.8016 8.8016 8.8387 8.8387 9.5486 9.5486 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 0.0000 0.0000 k = 0.1667-0.0788 0.4633 ( 13531 PWs) bands (ev): -40.1678 -40.1678 -40.1651 -40.1651 -39.9596 -39.9596 -39.9585 -39.9585 -6.2694 -6.2694 -6.2320 -6.2320 -6.0913 -6.0913 -6.0742 -6.0742 -4.2122 -4.2122 -4.1908 -4.1908 -3.9412 -3.9412 -3.8686 -3.8686 -3.7014 -3.7014 -3.5890 -3.5890 -0.9457 -0.9457 0.3544 0.3544 4.6730 4.6730 5.7141 5.7141 7.1416 7.1416 8.2064 8.2064 8.6688 8.6688 9.1023 9.1023 9.6119 9.6119 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 0.0000 0.0000 k = 0.3333 0.2735-0.0000 ( 13529 PWs) bands (ev): -40.1706 -40.1706 -40.1622 -40.1622 -39.9600 -39.9600 -39.9583 -39.9583 -6.2835 -6.2835 -6.1174 -6.1174 -6.1101 -6.1101 -6.1040 -6.1040 -4.2853 -4.2853 -4.1655 -4.1655 -3.9139 -3.9139 -3.8287 -3.8287 -3.7024 -3.7024 -3.6959 -3.6959 -1.7144 -1.7144 2.3278 2.3278 4.1152 4.1152 5.3787 5.3787 6.0096 6.0096 7.2055 7.2055 8.4162 8.4162 9.5674 9.5674 10.4049 10.4049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2735 0.2317 ( 13535 PWs) bands (ev): -40.1698 -40.1698 -40.1629 -40.1629 -39.9598 -39.9598 -39.9585 -39.9585 -6.2828 -6.2828 -6.1782 -6.1782 -6.1003 -6.1003 -6.0686 -6.0686 -4.2504 -4.2504 -4.1780 -4.1780 -3.9053 -3.9053 -3.8691 -3.8691 -3.7473 -3.7473 -3.5891 -3.5891 -1.4578 -1.4578 1.9694 1.9694 3.9988 3.9988 5.0261 5.0261 5.7202 5.7202 7.1317 7.1317 8.3510 8.3510 9.5730 9.5730 10.2810 10.2810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2735 0.4633 ( 13530 PWs) bands (ev): -40.1676 -40.1676 -40.1650 -40.1650 -39.9595 -39.9595 -39.9589 -39.9589 -6.2696 -6.2696 -6.2324 -6.2324 -6.0854 -6.0854 -6.0672 -6.0672 -4.2162 -4.2162 -4.1917 -4.1917 -3.9249 -3.9249 -3.8606 -3.8606 -3.6874 -3.6874 -3.5857 -3.5857 -0.6437 -0.6437 0.6682 0.6682 4.3472 4.3472 5.1830 5.1830 5.4975 5.4975 5.8823 5.8823 8.3625 8.3625 8.5675 8.5675 10.5248 10.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4891-0.0000 ( 13530 PWs) bands (ev): -40.1705 -40.1705 -40.1622 -40.1622 -39.9592 -39.9592 -39.9592 -39.9592 -6.2825 -6.2825 -6.1153 -6.1153 -6.1093 -6.1093 -6.1039 -6.1039 -4.2834 -4.2834 -4.1693 -4.1693 -3.9101 -3.9101 -3.8218 -3.8218 -3.7058 -3.7058 -3.6921 -3.6921 -1.5590 -1.5590 2.1944 2.1944 3.4501 3.4501 5.7585 5.7585 6.4377 6.4377 7.3405 7.3405 7.9978 7.9978 9.0111 9.0111 9.8790 9.8790 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4891 0.2317 ( 13537 PWs) bands (ev): -40.1696 -40.1696 -40.1629 -40.1629 -39.9592 -39.9592 -39.9592 -39.9592 -6.2822 -6.2822 -6.1780 -6.1780 -6.0992 -6.0992 -6.0660 -6.0660 -4.2509 -4.2509 -4.1787 -4.1787 -3.9009 -3.9009 -3.8674 -3.8674 -3.7402 -3.7402 -3.5913 -3.5913 -1.3012 -1.3012 1.9705 1.9705 3.5994 3.5994 4.6583 4.6583 6.0930 6.0930 6.6931 6.6931 8.3880 8.3880 9.4287 9.4287 10.2155 10.2155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4891 0.4633 ( 13519 PWs) bands (ev): -40.1675 -40.1675 -40.1649 -40.1649 -39.9593 -39.9593 -39.9593 -39.9593 -6.2698 -6.2698 -6.2330 -6.2330 -6.0829 -6.0829 -6.0639 -6.0639 -4.2183 -4.2183 -4.1910 -4.1910 -3.9187 -3.9187 -3.8589 -3.8589 -3.6828 -3.6828 -3.5855 -3.5855 -0.4831 -0.4831 0.8217 0.8217 4.0723 4.0723 4.6001 4.6001 5.1693 5.1693 5.5313 5.5313 8.4950 8.4950 9.1038 9.1038 10.6499 10.6499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7047-0.0000 ( 13558 PWs) bands (ev): -40.1704 -40.1704 -40.1624 -40.1624 -39.9600 -39.9600 -39.9583 -39.9583 -6.2813 -6.2813 -6.1158 -6.1158 -6.1076 -6.1076 -6.1054 -6.1054 -4.2795 -4.2795 -4.1661 -4.1661 -3.9086 -3.9086 -3.8282 -3.8282 -3.7140 -3.7140 -3.6902 -3.6902 -1.5479 -1.5479 1.6958 1.6958 3.5934 3.5934 6.2472 6.2472 7.0297 7.0297 7.8393 7.8393 8.0942 8.0942 8.5770 8.5770 9.3980 9.3980 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 0.0000 0.0000 k = 0.3333 0.7047 0.2317 ( 13552 PWs) bands (ev): -40.1696 -40.1696 -40.1631 -40.1631 -39.9599 -39.9599 -39.9585 -39.9585 -6.2814 -6.2814 -6.1787 -6.1787 -6.1000 -6.1000 -6.0650 -6.0650 -4.2504 -4.2504 -4.1742 -4.1742 -3.9006 -3.9006 -3.8696 -3.8696 -3.7497 -3.7497 -3.5936 -3.5936 -1.2888 -1.2888 1.6147 1.6147 3.8264 3.8264 4.4940 4.4940 6.2676 6.2676 7.0633 7.0633 9.0734 9.0734 9.6423 9.6423 10.1425 10.1425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7047 0.4633 ( 13558 PWs) bands (ev): -40.1675 -40.1675 -40.1650 -40.1650 -39.9595 -39.9595 -39.9590 -39.9590 -6.2703 -6.2703 -6.2344 -6.2344 -6.0827 -6.0827 -6.0630 -6.0630 -4.2187 -4.2187 -4.1881 -4.1881 -3.9195 -3.9195 -3.8637 -3.8637 -3.6910 -3.6910 -3.5913 -3.5913 -0.4724 -0.4724 0.7730 0.7730 3.8761 3.8761 4.5415 4.5415 4.8689 4.8689 5.7553 5.7553 9.6051 9.6051 10.1260 10.1260 11.3459 11.3460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3733 0.0000 ( 13570 PWs) bands (ev): -40.1704 -40.1704 -40.1626 -40.1626 -39.9605 -39.9605 -39.9576 -39.9576 -6.2810 -6.2810 -6.1170 -6.1170 -6.1091 -6.1091 -6.1064 -6.1064 -4.2775 -4.2775 -4.1593 -4.1593 -3.9115 -3.9115 -3.8418 -3.8418 -3.7192 -3.7192 -3.6912 -3.6912 -1.6865 -1.6865 1.3949 1.3949 4.5190 4.5190 5.9857 5.9857 7.0020 7.0020 8.0328 8.0328 8.3689 8.3689 9.2423 9.2423 9.8422 9.8422 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 0.0000 0.0000 k = 0.3333-0.3733 0.2317 ( 13564 PWs) bands (ev): -40.1696 -40.1696 -40.1633 -40.1633 -39.9603 -39.9603 -39.9579 -39.9579 -6.2812 -6.2812 -6.1795 -6.1795 -6.1020 -6.1020 -6.0668 -6.0668 -4.2493 -4.2493 -4.1689 -4.1689 -3.9060 -3.9060 -3.8730 -3.8730 -3.7664 -3.7664 -3.5936 -3.5936 -1.4265 -1.4265 1.3467 1.3467 4.2201 4.2201 4.8343 4.8343 6.1945 6.1945 8.2037 8.2037 9.3759 9.3759 9.6796 9.6796 10.1870 10.1870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3733 0.4633 ( 13562 PWs) bands (ev): -40.1676 -40.1676 -40.1652 -40.1652 -39.9596 -39.9596 -39.9587 -39.9587 -6.2706 -6.2706 -6.2353 -6.2353 -6.0850 -6.0850 -6.0654 -6.0654 -4.2164 -4.2164 -4.1864 -4.1864 -3.9272 -3.9272 -3.8709 -3.8709 -3.7034 -3.7034 -3.5969 -3.5969 -0.6130 -0.6130 0.5982 0.5982 3.6514 3.6514 4.5491 4.5491 5.6830 5.6830 6.8777 6.8777 10.0938 10.0938 10.3734 10.3734 11.0958 11.0958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1577 0.0000 ( 13570 PWs) bands (ev): -40.1706 -40.1706 -40.1626 -40.1626 -39.9607 -39.9607 -39.9573 -39.9573 -6.2819 -6.2819 -6.1210 -6.1210 -6.1080 -6.1080 -6.1067 -6.1067 -4.2794 -4.2794 -4.1555 -4.1555 -3.9156 -3.9156 -3.8490 -3.8490 -3.7168 -3.7168 -3.6936 -3.6936 -1.8283 -1.8283 1.5203 1.5203 5.3225 5.3225 5.6012 5.6012 6.7746 6.7746 8.1318 8.1318 8.5815 8.5815 9.0762 9.0762 10.1190 10.1191 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 0.0000 0.0000 k = 0.3333-0.1577 0.2317 ( 13561 PWs) bands (ev): -40.1698 -40.1698 -40.1633 -40.1633 -39.9604 -39.9604 -39.9577 -39.9577 -6.2818 -6.2818 -6.1798 -6.1798 -6.1033 -6.1033 -6.0692 -6.0692 -4.2487 -4.2487 -4.1683 -4.1683 -3.9131 -3.9131 -3.8723 -3.8723 -3.7731 -3.7731 -3.5914 -3.5914 -1.5689 -1.5689 1.3964 1.3964 4.1036 4.1036 5.6745 5.6745 6.4439 6.4439 8.5640 8.5640 8.7945 8.7945 9.6695 9.6695 10.3181 10.3182 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 0.9845 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1577 0.4633 ( 13557 PWs) bands (ev): -40.1677 -40.1677 -40.1652 -40.1652 -39.9596 -39.9596 -39.9585 -39.9585 -6.2704 -6.2704 -6.2347 -6.2347 -6.0876 -6.0876 -6.0687 -6.0687 -4.2143 -4.2143 -4.1870 -4.1870 -3.9344 -3.9344 -3.8730 -3.8730 -3.7071 -3.7071 -3.5967 -3.5967 -0.7565 -0.7565 0.4802 0.4802 3.7764 3.7764 4.7634 4.7634 6.6529 6.6529 8.0486 8.0486 9.0590 9.0590 9.6099 9.6099 10.4418 10.4418 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 0.0000 0.0000 k = 0.3333 0.0579-0.0000 ( 13550 PWs) bands (ev): -40.1707 -40.1707 -40.1623 -40.1623 -39.9605 -39.9605 -39.9576 -39.9576 -6.2832 -6.2832 -6.1214 -6.1214 -6.1085 -6.1085 -6.1052 -6.1052 -4.2834 -4.2834 -4.1586 -4.1586 -3.9164 -3.9164 -3.8423 -3.8423 -3.7090 -3.7090 -3.6954 -3.6954 -1.8441 -1.8441 1.9567 1.9567 4.8497 4.8497 5.4461 5.4461 6.4406 6.4406 7.7643 7.7643 9.0693 9.0693 9.4852 9.4852 9.5934 9.5934 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 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0579 0.2317 ( 13549 PWs) bands (ev): -40.1698 -40.1698 -40.1631 -40.1631 -39.9602 -39.9602 -39.9579 -39.9579 -6.2826 -6.2826 -6.1792 -6.1792 -6.1023 -6.1023 -6.0700 -6.0700 -4.2493 -4.2493 -4.1729 -4.1729 -3.9120 -3.9120 -3.8707 -3.8707 -3.7635 -3.7635 -3.5892 -3.5892 -1.5866 -1.5866 1.6755 1.6755 4.2229 4.2229 5.1771 5.1771 6.6460 6.6460 7.8239 7.8239 8.5277 8.5277 9.5086 9.5086 10.1118 10.1119 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 0.0000 0.0000 k = 0.3333 0.0579 0.4633 ( 13538 PWs) bands (ev): -40.1677 -40.1677 -40.1651 -40.1651 -39.9596 -39.9596 -39.9587 -39.9587 -6.2699 -6.2699 -6.2332 -6.2332 -6.0878 -6.0878 -6.0695 -6.0695 -4.2145 -4.2145 -4.1894 -4.1894 -3.9328 -3.9328 -3.8675 -3.8675 -3.6993 -3.6993 -3.5912 -3.5912 -0.7750 -0.7750 0.5049 0.5049 4.2037 4.2037 5.1993 5.1993 5.9764 5.9764 7.0145 7.0145 9.0410 9.0410 9.8013 9.8013 10.3915 10.3915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4103 0.0000 ( 13526 PWs) bands (ev): -40.1705 -40.1705 -40.1622 -40.1622 -39.9592 -39.9592 -39.9591 -39.9591 -6.2825 -6.2825 -6.1129 -6.1129 -6.1123 -6.1123 -6.1032 -6.1032 -4.2834 -4.2834 -4.1692 -4.1692 -3.9104 -3.9104 -3.8218 -3.8218 -3.7028 -3.7028 -3.6950 -3.6950 -1.5569 -1.5569 2.1022 2.1022 3.7735 3.7735 5.2618 5.2618 6.3547 6.3547 7.4468 7.4468 8.5675 8.5675 8.6971 8.6971 10.3693 10.3693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4103 0.2317 ( 13536 PWs) bands (ev): -40.1696 -40.1696 -40.1629 -40.1629 -39.9592 -39.9592 -39.9592 -39.9592 -6.2822 -6.2822 -6.1780 -6.1780 -6.0992 -6.0992 -6.0660 -6.0660 -4.2511 -4.2511 -4.1785 -4.1785 -3.9011 -3.9011 -3.8671 -3.8671 -3.7405 -3.7405 -3.5913 -3.5913 -1.2995 -1.2995 1.9360 1.9360 3.6564 3.6564 4.9800 4.9800 5.4796 5.4796 6.6920 6.6920 8.8795 8.8795 9.5479 9.5479 10.4043 10.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4103 0.4633 ( 13528 PWs) bands (ev): -40.1675 -40.1675 -40.1649 -40.1649 -39.9593 -39.9593 -39.9593 -39.9593 -6.2698 -6.2698 -6.2330 -6.2330 -6.0829 -6.0829 -6.0639 -6.0639 -4.2178 -4.2178 -4.1915 -4.1915 -3.9189 -3.9189 -3.8590 -3.8590 -3.6826 -3.6826 -3.5855 -3.5855 -0.4821 -0.4821 0.8217 0.8217 3.9258 3.9258 4.8539 4.8539 5.1937 5.1937 5.4770 5.4770 8.4635 8.4635 8.5121 8.5121 11.9434 11.9437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1947 0.0000 ( 13566 PWs) bands (ev): -40.1705 -40.1705 -40.1623 -40.1623 -39.9600 -39.9600 -39.9583 -39.9583 -6.2820 -6.2820 -6.1152 -6.1152 -6.1105 -6.1105 -6.1040 -6.1040 -4.2815 -4.2815 -4.1659 -4.1659 -3.9105 -3.9105 -3.8284 -3.8284 -3.7095 -3.7095 -3.6927 -3.6927 -1.6066 -1.6066 1.8763 1.8763 3.8068 3.8068 5.8762 5.8762 6.5045 6.5045 7.4792 7.4792 8.6905 8.6905 9.0448 9.0448 9.8194 9.8195 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 0.4249 0.4249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1947 0.2317 ( 13556 PWs) bands (ev): -40.1696 -40.1696 -40.1630 -40.1630 -39.9599 -39.9599 -39.9585 -39.9585 -6.2819 -6.2819 -6.1785 -6.1785 -6.1001 -6.1001 -6.0662 -6.0662 -4.2505 -4.2505 -4.1754 -4.1754 -3.9024 -3.9024 -3.8692 -3.8692 -3.7490 -3.7490 -3.5921 -3.5921 -1.3485 -1.3485 1.7338 1.7338 3.9057 3.9057 4.5875 4.5875 6.2068 6.2068 6.9619 6.9619 8.7059 8.7059 9.7541 9.7541 10.6467 10.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1947 0.4633 ( 13551 PWs) bands (ev): -40.1675 -40.1675 -40.1650 -40.1650 -39.9595 -39.9595 -39.9590 -39.9590 -6.2701 -6.2701 -6.2337 -6.2337 -6.0836 -6.0836 -6.0644 -6.0644 -4.2176 -4.2176 -4.1895 -4.1895 -3.9215 -3.9215 -3.8627 -3.8627 -3.6897 -3.6897 -3.5894 -3.5894 -0.5330 -0.5330 0.7394 0.7394 3.9894 3.9894 4.7614 4.7614 5.0717 5.0717 5.8206 5.8206 8.8295 8.8295 9.5632 9.5632 11.9799 11.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0209 0.0000 ( 13570 PWs) bands (ev): -40.1704 -40.1704 -40.1626 -40.1626 -39.9605 -39.9605 -39.9576 -39.9576 -6.2810 -6.2810 -6.1170 -6.1170 -6.1091 -6.1091 -6.1064 -6.1064 -4.2775 -4.2775 -4.1593 -4.1593 -3.9115 -3.9115 -3.8418 -3.8418 -3.7192 -3.7192 -3.6912 -3.6912 -1.6865 -1.6865 1.3949 1.3949 4.5190 4.5190 5.9857 5.9857 7.0020 7.0020 8.0328 8.0328 8.3689 8.3689 9.2423 9.2423 9.8422 9.8422 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 0.0000 0.0000 k =-0.5000 0.0209 0.2317 ( 13564 PWs) bands (ev): -40.1696 -40.1696 -40.1633 -40.1633 -39.9603 -39.9603 -39.9579 -39.9579 -6.2812 -6.2812 -6.1795 -6.1795 -6.1020 -6.1020 -6.0668 -6.0668 -4.2493 -4.2493 -4.1689 -4.1689 -3.9060 -3.9060 -3.8730 -3.8730 -3.7664 -3.7664 -3.5936 -3.5936 -1.4265 -1.4265 1.3467 1.3467 4.2201 4.2201 4.8343 4.8343 6.1945 6.1945 8.2037 8.2037 9.3759 9.3759 9.6796 9.6796 10.1870 10.1870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0209 0.4633 ( 13562 PWs) bands (ev): -40.1676 -40.1676 -40.1652 -40.1652 -39.9596 -39.9596 -39.9587 -39.9587 -6.2706 -6.2706 -6.2353 -6.2353 -6.0850 -6.0850 -6.0654 -6.0654 -4.2164 -4.2164 -4.1864 -4.1864 -3.9272 -3.9272 -3.8709 -3.8709 -3.7034 -3.7034 -3.5969 -3.5969 -0.6130 -0.6130 0.5982 0.5982 3.6514 3.6514 4.5491 4.5491 5.6830 5.6830 6.8777 6.8777 10.0938 10.0938 10.3734 10.3734 11.0958 11.0958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0571 0.0000 ( 13592 PWs) bands (ev): -40.1704 -40.1704 -40.1627 -40.1627 -39.9607 -39.9607 -39.9573 -39.9573 -6.2804 -6.2804 -6.1171 -6.1171 -6.1096 -6.1096 -6.1073 -6.1073 -4.2753 -4.2753 -4.1561 -4.1561 -3.9126 -3.9126 -3.8487 -3.8487 -3.7234 -3.7234 -3.6910 -3.6910 -1.7178 -1.7178 1.1790 1.1790 5.1546 5.1546 5.9901 5.9901 7.0626 7.0626 7.8459 7.8459 7.8865 7.8865 9.2269 9.2269 10.6720 10.6720 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 0.0000 0.0000 k =-0.5000-1.0571 0.2317 ( 13558 PWs) bands (ev): -40.1696 -40.1696 -40.1634 -40.1634 -39.9604 -39.9604 -39.9577 -39.9577 -6.2808 -6.2808 -6.1801 -6.1801 -6.1029 -6.1029 -6.0673 -6.0673 -4.2487 -4.2487 -4.1656 -4.1656 -3.9085 -3.9085 -3.8746 -3.8746 -3.7753 -3.7753 -3.5942 -3.5942 -1.4568 -1.4568 1.1701 1.1701 4.1750 4.1750 5.4772 5.4772 5.9981 5.9981 8.6362 8.6362 9.2361 9.2361 9.7460 9.7460 10.6043 10.6043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0571 0.4633 ( 13560 PWs) bands (ev): -40.1676 -40.1676 -40.1653 -40.1653 -39.9596 -39.9596 -39.9586 -39.9586 -6.2708 -6.2708 -6.2360 -6.2360 -6.0857 -6.0857 -6.0661 -6.0661 -4.2155 -4.2155 -4.1852 -4.1852 -3.9304 -3.9304 -3.8754 -3.8754 -3.7100 -3.7100 -3.6005 -3.6005 -0.6438 -0.6438 0.5362 0.5362 3.4731 3.4731 4.3517 4.3517 6.4781 6.4781 7.9092 7.9092 9.0190 9.0190 9.6008 9.6008 11.9973 11.9974 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 0.8376 0.8376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5004 ev ! total energy = -292.49933852 Ry Harris-Foulkes estimate = -292.49933852 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -114.44535105 Ry hartree contribution = 72.98254872 Ry xc contribution = -79.04293997 Ry ewald contribution = -171.99353564 Ry smearing contrib. (-TS) = -0.00006057 Ry convergence has been achieved in 17 iterations Writing output data file Li2Tl.save init_run : 5.85s CPU 6.02s WALL ( 1 calls) electrons : 207.77s CPU 209.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 5.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 174.38s CPU 176.15s WALL ( 18 calls) sum_band : 32.14s CPU 32.32s WALL ( 18 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.11s WALL ( 18 calls) newd : 1.04s CPU 1.07s WALL ( 18 calls) mix_rho : 0.12s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.82s CPU 1.00s WALL ( 2220 calls) cegterg : 163.23s CPU 164.53s WALL ( 1080 calls) Called by sum_band: sum_band:bec : 2.82s CPU 2.75s WALL ( 1080 calls) addusdens : 0.89s CPU 0.90s WALL ( 18 calls) Called by *egterg: h_psi : 127.89s CPU 129.07s WALL ( 3692 calls) s_psi : 4.62s CPU 4.55s WALL ( 3692 calls) g_psi : 0.38s CPU 0.33s WALL ( 2552 calls) cdiaghg : 15.92s CPU 15.98s WALL ( 3572 calls) cegterg:over : 5.24s CPU 5.29s WALL ( 2552 calls) cegterg:upda : 4.66s CPU 4.87s WALL ( 2552 calls) cegterg:last : 1.83s CPU 1.85s WALL ( 1096 calls) cdiaghg:chol : 1.06s CPU 0.99s WALL ( 3572 calls) cdiaghg:inve : 0.55s CPU 0.55s WALL ( 3572 calls) cdiaghg:para : 0.95s CPU 0.91s WALL ( 7144 calls) Called by h_psi: h_psi:vloc : 117.02s CPU 118.17s WALL ( 3692 calls) h_psi:vnl : 10.23s CPU 10.21s WALL ( 3692 calls) add_vuspsi : 4.60s CPU 4.78s WALL ( 3692 calls) General routines calbec : 7.66s CPU 7.47s WALL ( 4772 calls) fft : 0.14s CPU 0.14s WALL ( 344 calls) fftw : 133.20s CPU 134.52s WALL ( 584680 calls) Parallel routines fft_scatter : 38.83s CPU 39.58s WALL ( 585024 calls) PWSCF : 3m40.25s CPU 3m45.49s WALL This run was terminated on: 20:20: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=