Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:21 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 5.5 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 = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.9 total cpu time spent up to now is 19.0 secs total energy = -177.24650812 Ry Harris-Foulkes estimate = -177.26418753 Ry estimated scf accuracy < 0.03785374 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.0 secs total energy = -177.25214074 Ry Harris-Foulkes estimate = -177.25764395 Ry estimated scf accuracy < 0.00977553 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 2.2 total cpu time spent up to now is 31.0 secs total energy = -177.25437427 Ry Harris-Foulkes estimate = -177.25506182 Ry estimated scf accuracy < 0.00131062 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 2.5 total cpu time spent up to now is 37.9 secs total energy = -177.25469992 Ry Harris-Foulkes estimate = -177.25494492 Ry estimated scf accuracy < 0.00052941 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 2.1 total cpu time spent up to now is 44.0 secs total energy = -177.25480197 Ry Harris-Foulkes estimate = -177.25480134 Ry estimated scf accuracy < 0.00000170 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 51.8 secs total energy = -177.25480361 Ry Harris-Foulkes estimate = -177.25480372 Ry estimated scf accuracy < 0.00000032 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -38.9818 -38.9818 -4.5079 -4.5079 -0.8658 -0.8658 -0.8658 -0.8658 -0.5311 -0.5311 -0.5042 -0.5042 -0.5042 -0.5042 6.0005 6.0005 6.0738 6.0738 6.0738 6.0738 6.3874 6.3874 11.2130 11.2130 11.2280 11.2280 11.2280 11.2280 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 0.9998 0.9998 0.9998 0.9998 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): -38.9817 -38.9817 -4.3728 -4.3728 -0.8730 -0.8671 -0.8631 -0.8631 -0.5285 -0.5285 -0.5146 -0.5146 -0.5061 -0.4995 4.4671 4.4671 6.0010 6.0010 6.0449 6.0457 7.6188 7.6188 11.1349 11.1349 11.1698 11.1769 11.3387 11.3387 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): -38.9814 -38.9814 -3.9941 -3.9941 -0.8876 -0.8797 -0.8611 -0.8611 -0.5522 -0.5522 -0.5109 -0.5109 -0.5004 -0.4914 2.7558 2.7558 5.9730 5.9730 6.0070 6.0084 8.4969 8.4969 10.4036 10.4036 10.4693 10.4738 11.1448 11.1448 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): -38.9810 -38.9810 -3.4923 -3.4923 -0.9038 -0.8986 -0.8720 -0.8720 -0.5880 -0.5880 -0.5053 -0.5053 -0.4877 -0.4817 1.4174 1.4174 5.9889 5.9889 6.0142 6.0153 9.0189 9.0189 9.6143 9.6143 9.6842 9.6856 10.7330 10.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -38.9809 -38.9809 -3.2149 -3.2149 -0.9095 -0.9095 -0.8885 -0.8885 -0.6104 -0.6104 -0.5081 -0.5081 -0.4789 -0.4789 0.8793 0.8793 6.0104 6.0104 6.0325 6.0325 9.2019 9.2019 9.3205 9.3205 9.3771 9.3771 10.5457 10.5457 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): -38.9817 -38.9817 -4.3728 -4.3728 -0.8730 -0.8671 -0.8631 -0.8631 -0.5285 -0.5285 -0.5146 -0.5146 -0.5061 -0.4995 4.4671 4.4671 6.0010 6.0010 6.0449 6.0457 7.6188 7.6188 11.1349 11.1349 11.1698 11.1769 11.3387 11.3387 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): -38.9816 -38.9816 -4.3308 -4.3308 -0.8700 -0.8700 -0.8618 -0.8618 -0.5264 -0.5264 -0.5189 -0.5189 -0.4988 -0.4988 4.5904 4.5904 5.6281 5.6281 5.6763 5.6763 8.0096 8.0096 10.7289 10.7289 11.5849 11.5849 11.6139 11.6139 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): -38.9814 -38.9814 -4.0423 -4.0423 -0.8798 -0.8716 -0.8585 -0.8562 -0.5396 -0.5376 -0.5165 -0.5157 -0.4908 -0.4868 3.3073 3.3074 5.3843 5.3844 5.6645 5.6653 8.2498 8.2514 10.3111 10.3271 11.5084 11.5102 11.5574 11.5585 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): -38.9811 -38.9811 -3.5898 -3.5897 -0.8884 -0.8820 -0.8548 -0.8538 -0.5621 -0.5588 -0.5085 -0.5049 -0.4737 -0.4715 1.9026 1.9037 5.3458 5.3462 5.5948 5.5954 8.1101 8.1131 10.1732 10.1803 10.8063 10.8072 11.6730 11.6801 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): -38.9809 -38.9809 -3.2196 -3.2192 -0.8922 -0.8900 -0.8591 -0.8546 -0.5784 -0.5754 -0.5008 -0.5006 -0.4625 -0.4612 1.0633 1.0649 5.2744 5.2751 5.5513 5.5523 8.2490 8.2559 10.0692 10.0740 10.1248 10.1262 11.7906 11.7941 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): -38.9809 -38.9809 -3.3028 -3.3026 -0.9031 -0.8955 -0.8581 -0.8508 -0.5856 -0.5781 -0.5060 -0.4990 -0.4618 -0.4618 1.2416 1.2427 4.9758 4.9768 5.9127 5.9145 8.7734 8.7826 9.7489 9.7546 9.8052 9.8054 11.9362 11.9415 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): -38.9812 -38.9812 -3.7418 -3.7417 -0.8963 -0.8867 -0.8566 -0.8510 -0.5673 -0.5607 -0.5174 -0.5080 -0.4755 -0.4736 2.2805 2.2806 4.9194 4.9206 6.2290 6.2309 9.1726 9.1736 9.6760 9.6854 9.9529 9.9553 11.9570 11.9645 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 0.0662 0.0580 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): -38.9815 -38.9815 -4.1589 -4.1589 -0.8815 -0.8729 -0.8594 -0.8585 -0.5376 -0.5355 -0.5243 -0.5182 -0.4951 -0.4902 3.5766 3.5774 5.2831 5.2842 6.2773 6.2785 8.4149 8.4159 10.5692 10.5713 10.6883 10.6910 11.6722 11.6730 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 0.0020 0.0019 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): -38.9814 -38.9814 -3.9941 -3.9941 -0.8876 -0.8797 -0.8611 -0.8611 -0.5522 -0.5522 -0.5109 -0.5109 -0.5004 -0.4914 2.7558 2.7558 5.9730 5.9730 6.0070 6.0084 8.4969 8.4969 10.4036 10.4036 10.4693 10.4738 11.1448 11.1448 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): -38.9814 -38.9814 -4.0423 -4.0423 -0.8798 -0.8716 -0.8585 -0.8562 -0.5396 -0.5376 -0.5165 -0.5157 -0.4908 -0.4868 3.3073 3.3074 5.3843 5.3844 5.6645 5.6653 8.2498 8.2514 10.3111 10.3271 11.5084 11.5102 11.5575 11.5585 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): -38.9812 -38.9812 -3.8750 -3.8750 -0.8570 -0.8570 -0.8521 -0.8521 -0.5188 -0.5188 -0.5104 -0.5104 -0.4788 -0.4788 3.4877 3.4877 4.8531 4.8531 4.9002 4.9002 7.0555 7.0555 11.2239 11.2239 11.7283 11.7283 12.4981 12.4981 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): -38.9810 -38.9810 -3.5501 -3.5499 -0.8565 -0.8563 -0.8166 -0.8142 -0.5135 -0.5125 -0.4921 -0.4882 -0.4491 -0.4482 2.5695 2.5709 4.6237 4.6245 4.6637 4.6644 6.4594 6.4597 11.2438 11.2462 12.2862 12.2977 12.4585 12.4605 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): -38.9808 -38.9808 -3.2237 -3.2230 -0.8658 -0.8622 -0.7804 -0.7787 -0.5258 -0.5255 -0.4788 -0.4750 -0.3794 -0.3793 1.6282 1.6298 4.0534 4.0549 4.7778 4.7790 6.8898 6.8906 11.4214 11.4225 11.7328 11.7334 12.8039 12.8093 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): -38.9808 -38.9808 -3.1377 -3.1368 -0.8839 -0.8754 -0.7877 -0.7872 -0.5529 -0.5487 -0.4876 -0.4787 -0.3790 -0.3771 1.4158 1.4163 3.6710 3.6736 5.2104 5.2124 7.6354 7.6367 10.9731 10.9757 11.0750 11.0752 13.4025 13.4106 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): -38.9809 -38.9809 -3.3818 -3.3814 -0.8998 -0.8886 -0.8328 -0.8228 -0.5756 -0.5641 -0.5085 -0.4947 -0.4367 -0.4351 1.8335 1.8336 3.9061 3.9089 5.8166 5.8190 8.5431 8.5450 10.2263 10.2320 10.3218 10.3237 12.8284 12.8370 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): -38.9812 -38.9812 -3.7418 -3.7417 -0.8963 -0.8867 -0.8566 -0.8510 -0.5673 -0.5607 -0.5174 -0.5080 -0.4755 -0.4736 2.2805 2.2806 4.9194 4.9206 6.2290 6.2309 9.1726 9.1736 9.6760 9.6854 9.9529 9.9553 11.9570 11.9645 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 0.0662 0.0580 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): -38.9810 -38.9810 -3.4923 -3.4923 -0.9038 -0.8986 -0.8720 -0.8720 -0.5880 -0.5880 -0.5053 -0.5053 -0.4877 -0.4817 1.4174 1.4174 5.9889 5.9889 6.0142 6.0153 9.0189 9.0189 9.6143 9.6143 9.6842 9.6856 10.7330 10.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -38.9811 -38.9811 -3.5898 -3.5897 -0.8884 -0.8820 -0.8548 -0.8538 -0.5621 -0.5588 -0.5085 -0.5049 -0.4737 -0.4715 1.9026 1.9037 5.3458 5.3462 5.5948 5.5954 8.1101 8.1131 10.1732 10.1803 10.8063 10.8072 11.6730 11.6801 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): -38.9810 -38.9810 -3.5501 -3.5499 -0.8565 -0.8563 -0.8166 -0.8142 -0.5135 -0.5125 -0.4921 -0.4882 -0.4491 -0.4482 2.5695 2.5709 4.6237 4.6245 4.6637 4.6644 6.4594 6.4597 11.2438 11.2462 12.2862 12.2977 12.4585 12.4605 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): -38.9808 -38.9808 -3.3996 -3.3996 -0.8470 -0.8470 -0.7502 -0.7502 -0.5021 -0.5021 -0.4461 -0.4461 -0.3645 -0.3645 2.7941 2.7941 4.2226 4.2226 4.2680 4.2680 4.9993 4.9993 10.9391 10.9391 13.7112 13.7112 13.7944 13.7944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 5741 PWs) bands (ev): -38.9807 -38.9807 -3.2190 -3.2183 -0.8491 -0.8469 -0.7160 -0.7099 -0.5067 -0.5044 -0.4454 -0.4406 -0.2211 -0.2159 2.3982 2.3994 3.2654 3.2659 4.2120 4.2127 5.4786 5.4790 11.1694 11.1711 13.5292 13.5309 13.7852 13.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 5752 PWs) bands (ev): -38.9807 -38.9807 -3.1075 -3.1062 -0.8611 -0.8560 -0.7304 -0.7196 -0.5244 -0.5219 -0.4622 -0.4546 -0.2309 -0.2205 1.9426 1.9438 2.8471 2.8501 4.5607 4.5622 6.5473 6.5474 11.7861 11.7883 12.4126 12.4140 13.3529 13.3565 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): -38.9808 -38.9808 -3.1377 -3.1368 -0.8839 -0.8754 -0.7877 -0.7872 -0.5529 -0.5487 -0.4876 -0.4787 -0.3790 -0.3771 1.4158 1.4163 3.6710 3.6736 5.2104 5.2124 7.6354 7.6367 10.9731 10.9757 11.0750 11.0752 13.4025 13.4106 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): -38.9809 -38.9809 -3.3028 -3.3026 -0.9031 -0.8955 -0.8581 -0.8508 -0.5856 -0.5781 -0.5060 -0.4990 -0.4618 -0.4618 1.2416 1.2427 4.9758 4.9768 5.9127 5.9145 8.7734 8.7826 9.7489 9.7546 9.8052 9.8054 11.9362 11.9415 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): -38.9809 -38.9809 -3.2149 -3.2149 -0.9095 -0.9095 -0.8885 -0.8885 -0.6104 -0.6104 -0.5081 -0.5081 -0.4789 -0.4789 0.8793 0.8793 6.0104 6.0104 6.0325 6.0325 9.2019 9.2019 9.3205 9.3205 9.3771 9.3771 10.5457 10.5457 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): -38.9809 -38.9809 -3.2196 -3.2192 -0.8922 -0.8900 -0.8591 -0.8546 -0.5784 -0.5754 -0.5008 -0.5006 -0.4625 -0.4612 1.0633 1.0649 5.2744 5.2751 5.5513 5.5523 8.2490 8.2559 10.0692 10.0740 10.1248 10.1262 11.7906 11.7941 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): -38.9808 -38.9808 -3.2237 -3.2230 -0.8658 -0.8622 -0.7804 -0.7787 -0.5258 -0.5255 -0.4788 -0.4750 -0.3794 -0.3793 1.6282 1.6298 4.0534 4.0549 4.7778 4.7790 6.8898 6.8906 11.4214 11.4225 11.7328 11.7334 12.8039 12.8093 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): -38.9807 -38.9807 -3.2190 -3.2183 -0.8491 -0.8469 -0.7160 -0.7099 -0.5067 -0.5044 -0.4454 -0.4406 -0.2211 -0.2159 2.3982 2.3994 3.2654 3.2659 4.2120 4.2127 5.4786 5.4790 11.1694 11.1711 13.5292 13.5309 13.7852 13.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5738 PWs) bands (ev): -38.9806 -38.9806 -3.2144 -3.2144 -0.8439 -0.8439 -0.6898 -0.6898 -0.4984 -0.4984 -0.4289 -0.4289 -0.1178 -0.1178 2.4297 2.4297 3.9873 3.9873 4.0317 4.0317 4.1604 4.1604 10.8465 10.8465 14.5146 14.5146 14.6242 14.6242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 5777 PWs) bands (ev): -38.9814 -38.9814 -4.0423 -4.0423 -0.8798 -0.8716 -0.8585 -0.8562 -0.5396 -0.5376 -0.5165 -0.5157 -0.4908 -0.4868 3.3073 3.3074 5.3843 5.3844 5.6645 5.6653 8.2498 8.2514 10.3111 10.3271 11.5084 11.5102 11.5574 11.5585 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): -38.9815 -38.9815 -4.1589 -4.1589 -0.8815 -0.8729 -0.8594 -0.8585 -0.5376 -0.5355 -0.5243 -0.5182 -0.4951 -0.4902 3.5766 3.5774 5.2831 5.2842 6.2773 6.2785 8.4149 8.4159 10.5692 10.5713 10.6883 10.6910 11.6722 11.6730 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 0.0020 0.0019 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): -38.9811 -38.9811 -3.7252 -3.7251 -0.8806 -0.8724 -0.8476 -0.8427 -0.5460 -0.5397 -0.5167 -0.5078 -0.4672 -0.4652 2.6211 2.6224 4.5548 4.5576 5.6382 5.6395 7.8433 7.8455 10.4528 10.4707 11.4989 11.5008 11.9015 11.9250 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): -38.9809 -38.9809 -3.3354 -3.3349 -0.8831 -0.8753 -0.8216 -0.8160 -0.5531 -0.5437 -0.5023 -0.4942 -0.4316 -0.4274 1.7148 1.7162 4.2411 4.2440 5.1758 5.1773 8.0531 8.0559 9.9235 9.9331 11.7470 11.7584 12.4719 12.4786 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): -38.9808 -38.9808 -3.1413 -3.1404 -0.8847 -0.8764 -0.7999 -0.7997 -0.5523 -0.5425 -0.4910 -0.4872 -0.3985 -0.3957 1.2568 1.2580 4.2985 4.3012 4.8202 4.8212 8.2889 8.2931 9.5932 9.5943 11.8556 11.8614 12.9112 12.9168 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): -38.9811 -38.9811 -3.5898 -3.5897 -0.8884 -0.8820 -0.8548 -0.8538 -0.5621 -0.5588 -0.5085 -0.5049 -0.4737 -0.4715 1.9026 1.9037 5.3458 5.3462 5.5948 5.5954 8.1101 8.1131 10.1732 10.1803 10.8063 10.8072 11.6730 11.6801 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): -38.9812 -38.9812 -3.7418 -3.7417 -0.8963 -0.8867 -0.8566 -0.8510 -0.5673 -0.5607 -0.5174 -0.5080 -0.4755 -0.4736 2.2805 2.2806 4.9194 4.9206 6.2290 6.2309 9.1726 9.1736 9.6760 9.6854 9.9529 9.9553 11.9570 11.9645 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 0.0662 0.0580 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): -38.9811 -38.9811 -3.7252 -3.7251 -0.8806 -0.8724 -0.8476 -0.8427 -0.5460 -0.5397 -0.5167 -0.5078 -0.4672 -0.4652 2.6211 2.6224 4.5548 4.5576 5.6382 5.6395 7.8433 7.8455 10.4528 10.4707 11.4989 11.5008 11.9015 11.9250 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): -38.9810 -38.9810 -3.5501 -3.5499 -0.8565 -0.8563 -0.8166 -0.8142 -0.5135 -0.5125 -0.4921 -0.4882 -0.4491 -0.4482 2.5695 2.5709 4.6237 4.6245 4.6637 4.6644 6.4594 6.4597 11.2438 11.2462 12.2862 12.2977 12.4585 12.4605 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): -38.9808 -38.9808 -3.2984 -3.2977 -0.8577 -0.8538 -0.7623 -0.7600 -0.5150 -0.5105 -0.4704 -0.4683 -0.3573 -0.3568 2.2261 2.2286 3.9178 3.9341 4.0993 4.1126 6.5708 6.5717 11.2600 11.2791 12.0062 12.0283 13.7207 13.7521 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): -38.9807 -38.9807 -3.1139 -3.1125 -0.8654 -0.8602 -0.7421 -0.7321 -0.5262 -0.5208 -0.4709 -0.4672 -0.2606 -0.2515 1.8464 1.8472 3.3114 3.3151 3.9712 3.9723 7.4454 7.4464 10.7431 10.7493 12.3240 12.3361 13.9089 13.9175 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): -38.9807 -38.9807 -3.1273 -3.1260 -0.8772 -0.8688 -0.7641 -0.7591 -0.5414 -0.5328 -0.4829 -0.4782 -0.3260 -0.3211 1.7119 1.7130 3.3482 3.3522 4.4406 4.4419 8.1902 8.1906 9.8839 9.8882 12.6619 12.6748 13.2229 13.2252 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): -38.9809 -38.9809 -3.3354 -3.3349 -0.8831 -0.8753 -0.8216 -0.8160 -0.5531 -0.5437 -0.5023 -0.4942 -0.4316 -0.4274 1.7148 1.7162 4.2411 4.2440 5.1758 5.1773 8.0531 8.0559 9.9235 9.9331 11.7470 11.7584 12.4719 12.4786 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): -38.9809 -38.9809 -3.2196 -3.2192 -0.8922 -0.8900 -0.8591 -0.8546 -0.5784 -0.5754 -0.5008 -0.5006 -0.4625 -0.4612 1.0633 1.0649 5.2744 5.2751 5.5513 5.5523 8.2490 8.2559 10.0692 10.0740 10.1248 10.1262 11.7906 11.7941 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): -38.9809 -38.9809 -3.3028 -3.3026 -0.9031 -0.8955 -0.8581 -0.8508 -0.5856 -0.5781 -0.5060 -0.4990 -0.4618 -0.4618 1.2416 1.2427 4.9758 4.9768 5.9127 5.9145 8.7734 8.7826 9.7489 9.7546 9.8052 9.8054 11.9362 11.9415 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): -38.9809 -38.9809 -3.3354 -3.3349 -0.8831 -0.8753 -0.8216 -0.8160 -0.5531 -0.5437 -0.5023 -0.4942 -0.4316 -0.4274 1.7148 1.7162 4.2411 4.2440 5.1758 5.1773 8.0531 8.0559 9.9235 9.9331 11.7470 11.7584 12.4719 12.4786 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): -38.9808 -38.9808 -3.2984 -3.2977 -0.8577 -0.8538 -0.7623 -0.7600 -0.5150 -0.5105 -0.4704 -0.4683 -0.3573 -0.3568 2.2261 2.2286 3.9178 3.9341 4.0993 4.1126 6.5708 6.5717 11.2600 11.2791 12.0062 12.0283 13.7208 13.7520 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): -38.9807 -38.9807 -3.2190 -3.2183 -0.8491 -0.8469 -0.7160 -0.7099 -0.5067 -0.5044 -0.4454 -0.4406 -0.2211 -0.2159 2.3982 2.3994 3.2654 3.2659 4.2120 4.2127 5.4786 5.4790 11.1694 11.1711 13.5292 13.5309 13.7853 13.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 5748 PWs) bands (ev): -38.9806 -38.9806 -3.1453 -3.1441 -0.8515 -0.8494 -0.7100 -0.6995 -0.5113 -0.5087 -0.4499 -0.4444 -0.1575 -0.1469 2.6064 2.6075 2.6833 2.6835 3.7448 3.7455 6.2194 6.2198 11.4345 11.4374 12.4235 12.4240 14.7360 14.7446 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 0.1254 0.1223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 5741 PWs) bands (ev): -38.9807 -38.9807 -3.1139 -3.1125 -0.8654 -0.8602 -0.7421 -0.7321 -0.5262 -0.5208 -0.4709 -0.4672 -0.2606 -0.2515 1.8464 1.8472 3.3114 3.3151 3.9712 3.9723 7.4454 7.4464 10.7431 10.7493 12.3240 12.3361 13.9090 13.9171 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): -38.9808 -38.9808 -3.1413 -3.1404 -0.8847 -0.8764 -0.7999 -0.7997 -0.5523 -0.5425 -0.4910 -0.4872 -0.3985 -0.3957 1.2568 1.2580 4.2985 4.3012 4.8202 4.8212 8.2889 8.2931 9.5932 9.5943 11.8556 11.8614 12.9112 12.9168 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): -38.9808 -38.9808 -3.2237 -3.2230 -0.8658 -0.8622 -0.7804 -0.7787 -0.5258 -0.5255 -0.4788 -0.4750 -0.3794 -0.3793 1.6282 1.6298 4.0534 4.0549 4.7778 4.7790 6.8898 6.8906 11.4214 11.4225 11.7328 11.7334 12.8040 12.8094 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): -38.9809 -38.9809 -3.3354 -3.3349 -0.8831 -0.8753 -0.8216 -0.8160 -0.5531 -0.5437 -0.5023 -0.4942 -0.4316 -0.4274 1.7148 1.7162 4.2411 4.2440 5.1758 5.1773 8.0531 8.0559 9.9235 9.9331 11.7470 11.7584 12.4719 12.4786 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): -38.9809 -38.9809 -3.3818 -3.3814 -0.8998 -0.8886 -0.8328 -0.8228 -0.5756 -0.5641 -0.5085 -0.4947 -0.4367 -0.4351 1.8335 1.8336 3.9061 3.9089 5.8166 5.8190 8.5431 8.5450 10.2263 10.2320 10.3218 10.3237 12.8284 12.8370 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): -38.9807 -38.9807 -3.1139 -3.1125 -0.8654 -0.8602 -0.7421 -0.7321 -0.5262 -0.5208 -0.4709 -0.4672 -0.2606 -0.2515 1.8464 1.8472 3.3114 3.3151 3.9712 3.9723 7.4454 7.4464 10.7431 10.7493 12.3240 12.3361 13.9089 13.9171 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): -38.9806 -38.9806 -3.0695 -3.0676 -0.8636 -0.8635 -0.7298 -0.7164 -0.5235 -0.5230 -0.4701 -0.4676 -0.1926 -0.1775 2.2086 2.2086 2.9270 2.9291 3.3434 3.3439 8.2051 8.2051 10.0952 10.0960 12.4702 12.4800 13.6706 13.6806 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): -38.9808 -38.9808 -3.1377 -3.1368 -0.8839 -0.8754 -0.7877 -0.7872 -0.5529 -0.5487 -0.4876 -0.4787 -0.3790 -0.3771 1.4158 1.4163 3.6710 3.6736 5.2104 5.2124 7.6354 7.6367 10.9731 10.9757 11.0750 11.0752 13.4025 13.4106 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): -38.9808 -38.9808 -3.1413 -3.1404 -0.8847 -0.8764 -0.7999 -0.7997 -0.5523 -0.5425 -0.4910 -0.4872 -0.3985 -0.3957 1.2568 1.2580 4.2985 4.3012 4.8202 4.8212 8.2889 8.2931 9.5932 9.5943 11.8556 11.8614 12.9112 12.9168 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): -38.9807 -38.9807 -3.1273 -3.1260 -0.8772 -0.8688 -0.7641 -0.7591 -0.5414 -0.5328 -0.4829 -0.4782 -0.3260 -0.3211 1.7119 1.7130 3.3482 3.3522 4.4406 4.4419 8.1902 8.1906 9.8839 9.8882 12.6619 12.6748 13.2229 13.2252 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): -38.9807 -38.9807 -3.1139 -3.1125 -0.8654 -0.8602 -0.7421 -0.7321 -0.5262 -0.5208 -0.4709 -0.4672 -0.2606 -0.2515 1.8464 1.8472 3.3114 3.3151 3.9712 3.9723 7.4454 7.4464 10.7431 10.7493 12.3240 12.3361 13.9094 13.9172 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): -38.9807 -38.9807 -3.1075 -3.1062 -0.8611 -0.8560 -0.7304 -0.7196 -0.5244 -0.5219 -0.4622 -0.4546 -0.2309 -0.2205 1.9426 1.9438 2.8471 2.8501 4.5607 4.5622 6.5473 6.5474 11.7861 11.7884 12.4126 12.4140 13.3529 13.3565 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 6.1930 ev ! total energy = -177.25480366 Ry Harris-Foulkes estimate = -177.25480366 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.52115187 Ry hartree contribution = 61.60397733 Ry xc contribution = -55.14322707 Ry ewald contribution = -94.19436200 Ry smearing contrib. (-TS) = -0.00004005 Ry convergence has been achieved in 7 iterations Writing output data file LiZnP.save init_run : 5.45s CPU 2.84s WALL ( 1 calls) electrons : 101.48s CPU 52.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 2.34s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.08s CPU 43.50s WALL ( 8 calls) sum_band : 16.04s CPU 8.33s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.07s CPU 0.03s WALL ( 8 calls) newd : 1.29s CPU 0.66s WALL ( 8 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.21s WALL ( 1105 calls) cegterg : 80.18s CPU 41.55s WALL ( 520 calls) Called by sum_band: sum_band:bec : 3.70s CPU 1.86s WALL ( 520 calls) addusdens : 0.60s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 61.84s CPU 32.25s WALL ( 1971 calls) s_psi : 2.03s CPU 1.01s WALL ( 1971 calls) g_psi : 0.10s CPU 0.05s WALL ( 1386 calls) cdiaghg : 14.95s CPU 7.47s WALL ( 1841 calls) cegterg:over : 1.74s CPU 0.86s WALL ( 1386 calls) cegterg:upda : 1.58s CPU 0.84s WALL ( 1386 calls) cegterg:last : 0.50s CPU 0.31s WALL ( 520 calls) cdiaghg:chol : 0.88s CPU 0.45s WALL ( 1841 calls) cdiaghg:inve : 0.16s CPU 0.08s WALL ( 1841 calls) cdiaghg:para : 0.93s CPU 0.49s WALL ( 3682 calls) Called by h_psi: h_psi:vloc : 57.01s CPU 29.88s WALL ( 1971 calls) h_psi:vnl : 4.71s CPU 2.32s WALL ( 1971 calls) add_vuspsi : 2.64s CPU 1.30s WALL ( 1971 calls) General routines calbec : 2.68s CPU 1.34s WALL ( 2491 calls) fft : 0.21s CPU 0.12s WALL ( 154 calls) fftw : 64.40s CPU 33.73s WALL ( 183996 calls) Parallel routines fft_scatter : 24.04s CPU 12.46s WALL ( 184150 calls) PWSCF : 1m51.26s CPU 1m 2.35s WALL This run was terminated on: 4:13:23 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=