Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:22 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 46 46 13 1272 1272 196 Max 47 47 14 1277 1277 200 Sum 1675 1675 499 45863 45863 7119 bravais-lattice index = 14 lattice parameter (alat) = 7.7221 a.u. unit-cell volume = 325.6076 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.722120 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 -0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 45863 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 330, 28) NL pseudopotentials 0.21 Mb ( 165, 82) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 357) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 330, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99181, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.5 total cpu time spent up to now is 18.6 secs total energy = -177.33921270 Ry Harris-Foulkes estimate = -177.37147059 Ry estimated scf accuracy < 0.06112553 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 24.9 secs total energy = -177.35243973 Ry Harris-Foulkes estimate = -177.36054146 Ry estimated scf accuracy < 0.01481602 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 2.2 total cpu time spent up to now is 31.0 secs total energy = -177.35549937 Ry Harris-Foulkes estimate = -177.35620626 Ry estimated scf accuracy < 0.00136246 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-06, avg # of iterations = 2.4 total cpu time spent up to now is 37.9 secs total energy = -177.35588687 Ry Harris-Foulkes estimate = -177.35622489 Ry estimated scf accuracy < 0.00080710 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 44.0 secs total energy = -177.35602734 Ry Harris-Foulkes estimate = -177.35602779 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 51.8 secs total energy = -177.35602996 Ry Harris-Foulkes estimate = -177.35602986 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 57.8 secs total energy = -177.35603000 Ry Harris-Foulkes estimate = -177.35603002 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -39.3056 -39.3056 -4.8544 -4.8544 -0.7180 -0.7180 -0.7180 -0.7180 -0.4462 -0.4462 -0.2744 -0.2744 -0.2744 -0.2744 6.4555 6.4555 6.4989 6.4989 6.4989 6.4989 7.9047 7.9047 9.6796 9.6796 9.7774 9.7774 9.7774 9.7774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 5772 PWs) bands (ev): -39.3055 -39.3055 -4.7324 -4.7324 -0.7237 -0.7069 -0.7069 -0.7038 -0.4366 -0.4366 -0.2818 -0.2818 -0.2808 -0.2572 5.1244 5.1244 6.2546 6.2546 6.2797 6.2884 8.4468 8.4468 10.0489 10.0489 10.1162 10.1170 10.4981 10.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 5756 PWs) bands (ev): -39.3052 -39.3052 -4.4047 -4.4047 -0.7211 -0.6930 -0.6602 -0.6602 -0.4091 -0.4091 -0.2888 -0.2888 -0.2682 -0.2347 3.2771 3.2771 5.8582 5.8582 5.8826 5.8939 8.5377 8.5377 10.5138 10.5138 10.5711 10.5738 12.0245 12.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 5738 PWs) bands (ev): -39.3050 -39.3050 -4.0129 -4.0129 -0.7150 -0.6956 -0.5511 -0.5511 -0.3924 -0.3924 -0.2394 -0.2161 -0.2150 -0.2150 1.7294 1.7294 5.5563 5.5563 5.5826 5.5904 8.4706 8.4706 10.4797 10.4797 10.5230 10.5237 13.2004 13.2004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4790 -0.4790 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4482 5.4482 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6025 13.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 5772 PWs) bands (ev): -39.3055 -39.3055 -4.7324 -4.7324 -0.7237 -0.7069 -0.7069 -0.7038 -0.4366 -0.4366 -0.2818 -0.2818 -0.2808 -0.2572 5.1244 5.1244 6.2546 6.2546 6.2797 6.2884 8.4468 8.4468 10.0489 10.0489 10.1162 10.1170 10.4981 10.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 5781 PWs) bands (ev): -39.3055 -39.3055 -4.6914 -4.6914 -0.7195 -0.7195 -0.6963 -0.6963 -0.4335 -0.4335 -0.2890 -0.2890 -0.2618 -0.2618 5.2670 5.2670 5.8549 5.8549 5.8685 5.8685 8.8292 8.8292 9.8353 9.8353 10.5527 10.5527 10.6008 10.6008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.4303 -4.4302 -0.7184 -0.6976 -0.6794 -0.6586 -0.4129 -0.4080 -0.3032 -0.2844 -0.2632 -0.2359 3.8023 3.8067 5.3994 5.4009 5.5472 5.5632 9.0478 9.0607 10.0995 10.1239 11.2083 11.2130 11.2862 11.2905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 5747 PWs) bands (ev): -39.3050 -39.3050 -4.0510 -4.0504 -0.7104 -0.6795 -0.6223 -0.5595 -0.3864 -0.3820 -0.2884 -0.2491 -0.2214 -0.2038 2.2335 2.2347 5.1109 5.1218 5.1415 5.1465 8.9966 9.0027 10.4443 10.4458 11.2869 11.2890 11.9827 12.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 5740 PWs) bands (ev): -39.3048 -39.3048 -3.7780 -3.7768 -0.7004 -0.6885 -0.5341 -0.4579 -0.3832 -0.3812 -0.2281 -0.2251 -0.0748 -0.0206 1.1607 1.1659 4.7481 4.7594 5.1420 5.1454 8.9110 8.9159 10.4852 10.4860 11.0303 11.0324 13.4405 13.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 5746 PWs) bands (ev): -39.3049 -39.3049 -3.8421 -3.8410 -0.7000 -0.6890 -0.5523 -0.4835 -0.3835 -0.3771 -0.2368 -0.2256 -0.1533 -0.0935 1.4238 1.4311 4.5938 4.6005 5.4062 5.4136 8.9349 8.9409 10.6505 10.6508 10.9027 10.9046 13.4296 13.4505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 5750 PWs) bands (ev): -39.3051 -39.3051 -4.1832 -4.1828 -0.7095 -0.6836 -0.6472 -0.6025 -0.3966 -0.3808 -0.2934 -0.2778 -0.2525 -0.2098 2.7107 2.7131 4.7377 4.7423 5.8389 5.8488 9.0027 9.0113 10.8266 10.8277 10.9296 10.9317 12.0715 12.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.5406 -4.5405 -0.7191 -0.6979 -0.6929 -0.6773 -0.4238 -0.4157 -0.2963 -0.2857 -0.2747 -0.2409 4.1886 4.1931 5.3091 5.3150 6.2399 6.2490 8.8631 8.8739 10.3191 10.3224 10.6837 10.7293 11.1166 11.1460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 5756 PWs) bands (ev): -39.3052 -39.3052 -4.4047 -4.4047 -0.7211 -0.6930 -0.6602 -0.6602 -0.4091 -0.4091 -0.2888 -0.2888 -0.2682 -0.2347 3.2771 3.2771 5.8582 5.8582 5.8826 5.8939 8.5377 8.5377 10.5138 10.5138 10.5711 10.5738 12.0245 12.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.4303 -4.4302 -0.7184 -0.6976 -0.6794 -0.6586 -0.4129 -0.4080 -0.3032 -0.2844 -0.2632 -0.2359 3.8023 3.8067 5.3994 5.4009 5.5472 5.5632 9.0478 9.0607 10.0995 10.1239 11.2083 11.2130 11.2862 11.2905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 5758 PWs) bands (ev): -39.3051 -39.3051 -4.2494 -4.2494 -0.7098 -0.7098 -0.6417 -0.6417 -0.3959 -0.3959 -0.2942 -0.2942 -0.2340 -0.2340 3.6479 3.6479 4.8598 4.8598 4.8639 4.8639 8.9884 8.9884 9.3992 9.3992 12.1983 12.1983 12.2422 12.2422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 5748 PWs) bands (ev): -39.3049 -39.3049 -3.9339 -3.9332 -0.7044 -0.6719 -0.6302 -0.5555 -0.3737 -0.3663 -0.3023 -0.2389 -0.2093 -0.1913 2.5854 2.5874 4.3463 4.3649 4.5375 4.5387 8.9012 8.9034 9.5384 9.5412 12.4514 12.4677 12.7396 12.7438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 5735 PWs) bands (ev): -39.3047 -39.3047 -3.6559 -3.6538 -0.6917 -0.6410 -0.5956 -0.4538 -0.3668 -0.3388 -0.2662 -0.2201 -0.0873 -0.0239 1.5727 1.5817 3.7616 3.7778 4.5287 4.5329 8.8085 8.8087 10.7018 10.7089 12.5612 12.5676 12.6470 12.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 5751 PWs) bands (ev): -39.3047 -39.3047 -3.6224 -3.6198 -0.6787 -0.6584 -0.5665 -0.4465 -0.3640 -0.3452 -0.2358 -0.2206 -0.0405 0.0499 1.3687 1.3885 3.4295 3.4382 4.8342 4.8419 8.9286 8.9325 11.4686 11.4855 12.3202 12.3212 13.4161 13.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 5756 PWs) bands (ev): -39.3049 -39.3049 -3.8596 -3.8581 -0.6814 -0.6735 -0.6104 -0.5136 -0.3631 -0.3578 -0.2621 -0.2494 -0.2136 -0.1316 2.0698 2.0838 3.6602 3.6655 5.3539 5.3640 9.1509 9.1594 11.4982 11.5216 11.9235 11.9278 12.3803 12.4241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 5750 PWs) bands (ev): -39.3051 -39.3051 -4.1832 -4.1828 -0.7095 -0.6836 -0.6472 -0.6025 -0.3966 -0.3808 -0.2934 -0.2778 -0.2525 -0.2098 2.7107 2.7131 4.7377 4.7423 5.8389 5.8488 9.0027 9.0113 10.8266 10.8276 10.9296 10.9317 12.0715 12.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 5738 PWs) bands (ev): -39.3050 -39.3050 -4.0129 -4.0129 -0.7150 -0.6956 -0.5511 -0.5511 -0.3924 -0.3924 -0.2394 -0.2161 -0.2150 -0.2150 1.7294 1.7294 5.5563 5.5563 5.5826 5.5904 8.4706 8.4706 10.4797 10.4797 10.5230 10.5237 13.2004 13.2004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 5747 PWs) bands (ev): -39.3050 -39.3050 -4.0510 -4.0504 -0.7104 -0.6795 -0.6223 -0.5595 -0.3864 -0.3820 -0.2884 -0.2491 -0.2214 -0.2038 2.2335 2.2347 5.1109 5.1218 5.1415 5.1465 8.9966 9.0027 10.4443 10.4458 11.2869 11.2890 11.9827 12.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 5748 PWs) bands (ev): -39.3049 -39.3049 -3.9339 -3.9332 -0.7044 -0.6719 -0.6302 -0.5555 -0.3737 -0.3663 -0.3023 -0.2389 -0.2093 -0.1913 2.5854 2.5874 4.3463 4.3649 4.5375 4.5387 8.9012 8.9034 9.5384 9.5412 12.4514 12.4677 12.7396 12.7438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 5742 PWs) bands (ev): -39.3048 -39.3048 -3.7124 -3.7124 -0.6940 -0.6940 -0.5406 -0.5406 -0.3611 -0.3611 -0.2418 -0.2418 -0.1569 -0.1569 2.1951 2.1951 4.1243 4.1243 4.1260 4.1260 8.2445 8.2445 8.9396 8.9396 14.1263 14.1263 14.1741 14.1741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5156 -3.5138 -0.6935 -0.6569 -0.5526 -0.4463 -0.3593 -0.3208 -0.2577 -0.2022 -0.0495 -0.0044 1.6119 1.6179 3.5921 3.6069 4.0383 4.0411 8.3060 8.3148 9.3279 9.3291 14.4230 14.4355 14.5356 14.5412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 5752 PWs) bands (ev): -39.3047 -39.3047 -3.4795 -3.4762 -0.6825 -0.6164 -0.5861 -0.4257 -0.3622 -0.3119 -0.2485 -0.2046 0.0468 0.1322 1.3796 1.4000 3.0692 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0499 14.0551 14.2275 14.2404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 5751 PWs) bands (ev): -39.3047 -39.3047 -3.6224 -3.6198 -0.6787 -0.6584 -0.5665 -0.4465 -0.3640 -0.3452 -0.2358 -0.2206 -0.0405 0.0499 1.3687 1.3885 3.4295 3.4382 4.8342 4.8419 8.9286 8.9325 11.4686 11.4855 12.3202 12.3212 13.4161 13.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 5746 PWs) bands (ev): -39.3049 -39.3049 -3.8421 -3.8410 -0.7000 -0.6890 -0.5523 -0.4835 -0.3835 -0.3771 -0.2368 -0.2256 -0.1533 -0.0935 1.4238 1.4311 4.5938 4.6005 5.4062 5.4136 8.9349 8.9409 10.6505 10.6508 10.9027 10.9046 13.4296 13.4505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 5720 PWs) bands (ev): -39.3048 -39.3048 -3.8240 -3.8240 -0.7059 -0.7059 -0.4790 -0.4790 -0.3965 -0.3965 -0.2162 -0.2162 -0.0268 -0.0268 0.9548 0.9548 5.4482 5.4482 5.4785 5.4785 8.4341 8.4341 10.3786 10.3786 10.4168 10.4168 13.6025 13.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 5740 PWs) bands (ev): -39.3048 -39.3048 -3.7780 -3.7768 -0.7004 -0.6885 -0.5341 -0.4579 -0.3832 -0.3812 -0.2281 -0.2251 -0.0748 -0.0206 1.1607 1.1659 4.7481 4.7594 5.1420 5.1454 8.9110 8.9159 10.4852 10.4860 11.0303 11.0324 13.4405 13.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 5735 PWs) bands (ev): -39.3047 -39.3047 -3.6559 -3.6538 -0.6917 -0.6410 -0.5956 -0.4538 -0.3668 -0.3388 -0.2662 -0.2201 -0.0873 -0.0239 1.5727 1.5817 3.7616 3.7778 4.5287 4.5329 8.8085 8.8087 10.7018 10.7089 12.5612 12.5676 12.6470 12.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5156 -3.5138 -0.6935 -0.6569 -0.5526 -0.4463 -0.3593 -0.3208 -0.2577 -0.2022 -0.0495 -0.0044 1.6119 1.6179 3.5921 3.6069 4.0383 4.0411 8.3060 8.3148 9.3279 9.3291 14.4230 14.4355 14.5356 14.5412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5738 PWs) bands (ev): -39.3046 -39.3046 -3.4503 -3.4503 -0.6882 -0.6882 -0.4722 -0.4722 -0.3466 -0.3466 -0.2113 -0.2113 0.0019 0.0019 1.4441 1.4441 3.8573 3.8573 3.8577 3.8577 7.8458 7.8458 8.8817 8.8817 16.1158 16.1158 16.1643 16.1644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.4303 -4.4302 -0.7184 -0.6976 -0.6794 -0.6586 -0.4129 -0.4080 -0.3032 -0.2844 -0.2632 -0.2359 3.8023 3.8067 5.3994 5.4009 5.5472 5.5632 9.0478 9.0607 10.0995 10.1239 11.2083 11.2130 11.2862 11.2905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 5777 PWs) bands (ev): -39.3053 -39.3053 -4.5406 -4.5405 -0.7191 -0.6979 -0.6929 -0.6773 -0.4238 -0.4157 -0.2963 -0.2857 -0.2747 -0.2409 4.1886 4.1931 5.3091 5.3150 6.2399 6.2490 8.8631 8.8739 10.3191 10.3224 10.6837 10.7293 11.1166 11.1460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 5753 PWs) bands (ev): -39.3050 -39.3050 -4.1386 -4.1381 -0.7052 -0.6743 -0.6625 -0.6000 -0.3883 -0.3774 -0.3108 -0.2619 -0.2502 -0.2063 2.9645 2.9687 4.4028 4.4094 5.3203 5.3361 9.3846 9.4015 10.1241 10.1506 11.2030 11.2440 12.1967 12.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.8010 -3.7994 -0.6892 -0.6630 -0.6038 -0.4934 -0.3642 -0.3579 -0.2720 -0.2352 -0.1692 -0.1109 1.8568 1.8675 3.9305 3.9400 4.9015 4.9171 9.4302 9.4387 10.4869 10.5125 11.6524 11.6888 12.6470 12.6883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.6438 -3.6414 -0.6753 -0.6743 -0.5561 -0.4447 -0.3694 -0.3508 -0.2324 -0.2277 -0.0226 0.0590 1.2357 1.2495 3.8401 3.8523 4.6886 4.7041 9.3756 9.3824 10.5077 10.5390 12.1470 12.1618 13.4211 13.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 5747 PWs) bands (ev): -39.3050 -39.3050 -4.0510 -4.0504 -0.7104 -0.6795 -0.6223 -0.5595 -0.3864 -0.3820 -0.2884 -0.2491 -0.2214 -0.2038 2.2335 2.2347 5.1109 5.1218 5.1415 5.1465 8.9966 9.0027 10.4443 10.4458 11.2869 11.2890 11.9827 12.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 5750 PWs) bands (ev): -39.3051 -39.3051 -4.1832 -4.1828 -0.7095 -0.6836 -0.6472 -0.6025 -0.3966 -0.3808 -0.2934 -0.2778 -0.2525 -0.2098 2.7107 2.7131 4.7377 4.7423 5.8389 5.8488 9.0027 9.0113 10.8266 10.8276 10.9296 10.9317 12.0715 12.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 5753 PWs) bands (ev): -39.3050 -39.3050 -4.1386 -4.1381 -0.7052 -0.6743 -0.6625 -0.6000 -0.3883 -0.3774 -0.3108 -0.2619 -0.2502 -0.2063 2.9645 2.9687 4.4028 4.4094 5.3203 5.3361 9.3846 9.4015 10.1241 10.1506 11.2030 11.2440 12.1967 12.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 5748 PWs) bands (ev): -39.3049 -39.3049 -3.9339 -3.9332 -0.7044 -0.6719 -0.6302 -0.5555 -0.3737 -0.3663 -0.3023 -0.2389 -0.2093 -0.1913 2.5854 2.5874 4.3463 4.3649 4.5375 4.5387 8.9012 8.9034 9.5384 9.5412 12.4514 12.4677 12.7396 12.7438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 5727 PWs) bands (ev): -39.3047 -39.3047 -3.6679 -3.6661 -0.6891 -0.6449 -0.6071 -0.4784 -0.3566 -0.3286 -0.2916 -0.2165 -0.1301 -0.0884 1.9531 1.9621 3.7311 3.7437 4.1836 4.1963 9.1662 9.1836 9.5153 9.5249 12.4129 12.4557 14.1706 14.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5065 -3.5031 -0.6705 -0.6246 -0.5918 -0.4364 -0.3581 -0.3070 -0.2551 -0.2146 0.0203 0.1072 1.4413 1.4588 3.2555 3.2713 4.0422 4.0539 9.3609 9.3662 10.6411 10.6474 12.2350 12.2792 14.0003 14.0306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 5747 PWs) bands (ev): -39.3047 -39.3047 -3.5672 -3.5641 -0.6592 -0.6511 -0.5846 -0.4453 -0.3620 -0.3218 -0.2384 -0.2276 -0.0306 0.0615 1.5229 1.5462 3.1899 3.2004 4.3721 4.3858 9.5559 9.5605 11.1338 11.1440 11.8250 11.8625 13.7143 13.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.8010 -3.7994 -0.6892 -0.6630 -0.6038 -0.4934 -0.3642 -0.3579 -0.2720 -0.2352 -0.1692 -0.1109 1.8568 1.8675 3.9305 3.9400 4.9015 4.9171 9.4302 9.4387 10.4869 10.5125 11.6524 11.6888 12.6470 12.6883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 5740 PWs) bands (ev): -39.3048 -39.3048 -3.7780 -3.7768 -0.7004 -0.6885 -0.5341 -0.4579 -0.3832 -0.3812 -0.2281 -0.2251 -0.0748 -0.0206 1.1607 1.1659 4.7481 4.7594 5.1420 5.1454 8.9110 8.9159 10.4852 10.4860 11.0303 11.0324 13.4405 13.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 5746 PWs) bands (ev): -39.3049 -39.3049 -3.8421 -3.8410 -0.7000 -0.6890 -0.5523 -0.4835 -0.3835 -0.3771 -0.2368 -0.2256 -0.1533 -0.0935 1.4238 1.4311 4.5938 4.6005 5.4062 5.4136 8.9349 8.9409 10.6505 10.6508 10.9027 10.9046 13.4296 13.4505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.8010 -3.7994 -0.6892 -0.6630 -0.6038 -0.4934 -0.3642 -0.3579 -0.2720 -0.2352 -0.1692 -0.1109 1.8568 1.8675 3.9305 3.9400 4.9015 4.9171 9.4302 9.4387 10.4869 10.5125 11.6524 11.6888 12.6470 12.6883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 5727 PWs) bands (ev): -39.3047 -39.3047 -3.6679 -3.6661 -0.6891 -0.6449 -0.6071 -0.4784 -0.3566 -0.3286 -0.2916 -0.2165 -0.1301 -0.0884 1.9531 1.9621 3.7311 3.7437 4.1836 4.1963 9.1662 9.1836 9.5153 9.5249 12.4129 12.4557 14.1706 14.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5156 -3.5138 -0.6935 -0.6569 -0.5526 -0.4463 -0.3593 -0.3208 -0.2577 -0.2022 -0.0495 -0.0044 1.6119 1.6179 3.5921 3.6069 4.0383 4.0411 8.3060 8.3148 9.3279 9.3291 14.4230 14.4355 14.5356 14.5412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 5748 PWs) bands (ev): -39.3046 -39.3046 -3.4474 -3.4445 -0.6829 -0.6386 -0.5615 -0.4333 -0.3477 -0.3012 -0.2621 -0.1994 0.0321 0.1014 1.4276 1.4363 3.4848 3.5082 3.7196 3.7199 8.8092 8.8261 9.5028 9.5101 13.9514 13.9774 14.4727 14.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5065 -3.5031 -0.6705 -0.6246 -0.5918 -0.4364 -0.3581 -0.3070 -0.2551 -0.2146 0.0203 0.1072 1.4413 1.4588 3.2555 3.2713 4.0422 4.0539 9.3609 9.3662 10.6411 10.6474 12.2350 12.2792 14.0003 14.0306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.0000 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.6438 -3.6414 -0.6753 -0.6743 -0.5561 -0.4447 -0.3694 -0.3508 -0.2324 -0.2277 -0.0226 0.0590 1.2357 1.2495 3.8401 3.8523 4.6886 4.7041 9.3756 9.3824 10.5077 10.5390 12.1470 12.1618 13.4211 13.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 5735 PWs) bands (ev): -39.3047 -39.3047 -3.6559 -3.6538 -0.6917 -0.6410 -0.5956 -0.4538 -0.3668 -0.3388 -0.2662 -0.2201 -0.0873 -0.0239 1.5727 1.5817 3.7616 3.7778 4.5287 4.5329 8.8085 8.8087 10.7018 10.7089 12.5612 12.5676 12.6470 12.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 5741 PWs) bands (ev): -39.3048 -39.3048 -3.8010 -3.7994 -0.6892 -0.6630 -0.6038 -0.4934 -0.3642 -0.3579 -0.2720 -0.2352 -0.1692 -0.1109 1.8568 1.8675 3.9305 3.9400 4.9015 4.9171 9.4302 9.4387 10.4869 10.5125 11.6524 11.6888 12.6470 12.6883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 5756 PWs) bands (ev): -39.3049 -39.3049 -3.8596 -3.8581 -0.6814 -0.6735 -0.6104 -0.5136 -0.3631 -0.3578 -0.2621 -0.2494 -0.2136 -0.1316 2.0698 2.0838 3.6602 3.6655 5.3539 5.3640 9.1509 9.1594 11.4982 11.5216 11.9235 11.9278 12.3803 12.4241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5065 -3.5031 -0.6705 -0.6246 -0.5918 -0.4364 -0.3581 -0.3070 -0.2551 -0.2146 0.0203 0.1072 1.4413 1.4588 3.2555 3.2713 4.0422 4.0539 9.3609 9.3662 10.6411 10.6474 12.2350 12.2792 14.0003 14.0306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 5708 PWs) bands (ev): -39.3046 -39.3046 -3.4436 -3.4395 -0.6464 -0.6218 -0.5973 -0.4328 -0.3588 -0.2742 -0.2604 -0.2206 0.0876 0.1832 1.4123 1.4254 3.1785 3.2069 3.5950 3.5957 10.4100 10.4270 10.5963 10.6016 11.6015 11.6442 13.0355 13.0480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 5751 PWs) bands (ev): -39.3047 -39.3047 -3.6224 -3.6198 -0.6787 -0.6584 -0.5665 -0.4465 -0.3640 -0.3452 -0.2358 -0.2206 -0.0405 0.0499 1.3687 1.3885 3.4295 3.4382 4.8342 4.8419 8.9286 8.9325 11.4686 11.4855 12.3202 12.3212 13.4161 13.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 5742 PWs) bands (ev): -39.3047 -39.3047 -3.6438 -3.6414 -0.6753 -0.6743 -0.5561 -0.4447 -0.3694 -0.3508 -0.2324 -0.2277 -0.0226 0.0590 1.2357 1.2495 3.8401 3.8523 4.6886 4.7041 9.3756 9.3824 10.5077 10.5390 12.1470 12.1618 13.4211 13.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 5747 PWs) bands (ev): -39.3047 -39.3047 -3.5672 -3.5641 -0.6592 -0.6511 -0.5846 -0.4453 -0.3620 -0.3218 -0.2384 -0.2276 -0.0306 0.0615 1.5229 1.5462 3.1899 3.2004 4.3721 4.3858 9.5559 9.5605 11.1338 11.1440 11.8250 11.8625 13.7143 13.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 5741 PWs) bands (ev): -39.3047 -39.3047 -3.5065 -3.5031 -0.6705 -0.6246 -0.5918 -0.4364 -0.3581 -0.3070 -0.2551 -0.2146 0.0203 0.1072 1.4413 1.4588 3.2555 3.2713 4.0422 4.0539 9.3609 9.3662 10.6411 10.6474 12.2350 12.2792 14.0004 14.0307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 5752 PWs) bands (ev): -39.3047 -39.3047 -3.4795 -3.4762 -0.6825 -0.6164 -0.5861 -0.4257 -0.3622 -0.3119 -0.2485 -0.2046 0.0468 0.1322 1.3796 1.4000 3.0692 3.0806 4.3020 4.3079 8.5971 8.5990 10.6994 10.7027 14.0499 14.0551 14.2271 14.2400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5159 ev ! total energy = -177.35603001 Ry Harris-Foulkes estimate = -177.35603001 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.20626634 Ry hartree contribution = 63.02684765 Ry xc contribution = -55.24720656 Ry ewald contribution = -92.92940477 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiZnP.save init_run : 5.31s CPU 2.82s WALL ( 1 calls) electrons : 112.91s CPU 58.48s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 2.37s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.56s CPU 48.38s WALL ( 9 calls) sum_band : 17.91s CPU 9.34s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.07s CPU 0.03s WALL ( 9 calls) newd : 1.38s CPU 0.73s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.23s WALL ( 1235 calls) cegterg : 89.32s CPU 46.20s WALL ( 585 calls) Called by sum_band: sum_band:bec : 4.10s CPU 2.09s WALL ( 585 calls) addusdens : 0.68s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 69.35s CPU 36.03s WALL ( 2106 calls) s_psi : 2.02s CPU 1.13s WALL ( 2106 calls) g_psi : 0.06s CPU 0.05s WALL ( 1456 calls) cdiaghg : 15.68s CPU 7.97s WALL ( 1976 calls) cegterg:over : 1.89s CPU 0.95s WALL ( 1456 calls) cegterg:upda : 1.83s CPU 0.92s WALL ( 1456 calls) cegterg:last : 0.64s CPU 0.34s WALL ( 585 calls) cdiaghg:chol : 1.02s CPU 0.48s WALL ( 1976 calls) cdiaghg:inve : 0.16s CPU 0.09s WALL ( 1976 calls) cdiaghg:para : 1.13s CPU 0.52s WALL ( 3952 calls) Called by h_psi: h_psi:vloc : 64.07s CPU 33.36s WALL ( 2106 calls) h_psi:vnl : 5.18s CPU 2.61s WALL ( 2106 calls) add_vuspsi : 2.84s CPU 1.47s WALL ( 2106 calls) General routines calbec : 3.00s CPU 1.50s WALL ( 2691 calls) fft : 0.22s CPU 0.12s WALL ( 173 calls) fftw : 72.50s CPU 37.69s WALL ( 205980 calls) Parallel routines fft_scatter : 24.60s CPU 12.74s WALL ( 206153 calls) PWSCF : 2m 2.56s CPU 1m 7.65s WALL This run was terminated on: 4:13:30 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=