Program PWSCF v.5.1.1 starts on 27Aug2015 at 23: 9:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 14 4 377 245 41 Max 20 15 5 381 256 46 Sum 913 691 211 18149 12051 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.2758 a.u. unit-cell volume = 272.3517 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.275816 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12051 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 28) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 378) G-vector shells 0.00 Mb ( 149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 76, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99887, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 38.5 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 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 = 3.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.4 secs total energy = -183.66419792 Ry Harris-Foulkes estimate = -183.68893917 Ry estimated scf accuracy < 0.06330373 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.7 total cpu time spent up to now is 53.3 secs total energy = -183.66622463 Ry Harris-Foulkes estimate = -183.66982735 Ry estimated scf accuracy < 0.00856436 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 2.5 total cpu time spent up to now is 57.8 secs total energy = -183.66760044 Ry Harris-Foulkes estimate = -183.66776451 Ry estimated scf accuracy < 0.00093751 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 1.9 total cpu time spent up to now is 61.4 secs total energy = -183.66762643 Ry Harris-Foulkes estimate = -183.66767771 Ry estimated scf accuracy < 0.00008334 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 2.1 total cpu time spent up to now is 65.4 secs total energy = -183.66765061 Ry Harris-Foulkes estimate = -183.66765746 Ry estimated scf accuracy < 0.00001442 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.2 secs total energy = -183.66765331 Ry Harris-Foulkes estimate = -183.66765318 Ry estimated scf accuracy < 0.00000042 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -183.66765332 Ry Harris-Foulkes estimate = -183.66765342 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -183.66765337 Ry Harris-Foulkes estimate = -183.66765346 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -10.8570 -10.8570 -10.8570 -10.8570 -9.9019 -9.9019 -9.7999 -9.7999 -9.7999 -9.7999 -5.1854 -5.1854 7.8230 7.8230 7.9595 7.9595 7.9595 7.9595 8.9322 8.9322 13.1088 13.1088 13.7114 13.7114 13.7114 13.7114 19.1567 19.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1504 PWs) bands (ev): -10.8584 -10.8571 -10.8571 -10.8523 -9.9013 -9.9013 -9.8053 -9.8053 -9.7980 -9.7905 -5.0033 -5.0033 6.3179 6.3179 7.6906 7.6906 7.7870 7.7978 10.0384 10.0384 13.3349 13.3349 13.8024 13.8024 13.9855 13.9878 18.9844 18.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8584 -10.8584 -10.8560 -10.8475 -9.8994 -9.8994 -9.8178 -9.8178 -9.7856 -9.7749 -4.4984 -4.4984 4.2908 4.2908 7.3191 7.3191 7.4353 7.4491 10.4804 10.4804 14.0239 14.0239 14.4160 14.4220 14.4729 14.4729 18.7244 18.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1516 PWs) bands (ev): -10.8608 -10.8608 -10.8515 -10.8455 -9.8965 -9.8965 -9.8297 -9.8297 -9.7695 -9.7621 -3.8445 -3.8445 2.6260 2.6260 7.0069 7.0069 7.1399 7.1490 10.3505 10.3505 14.2091 14.2091 14.4848 14.4878 15.8389 15.8389 19.3185 19.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1502 PWs) bands (ev): -10.8621 -10.8621 -10.8473 -10.8473 -9.8950 -9.8950 -9.8345 -9.8345 -9.7597 -9.7597 -3.4938 -3.4938 1.9238 1.9238 6.8899 6.8899 7.0323 7.0323 10.2645 10.2645 14.1882 14.1882 14.4331 14.4331 16.4478 16.4478 19.7119 19.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1504 PWs) bands (ev): -10.8584 -10.8571 -10.8571 -10.8523 -9.9013 -9.9013 -9.8053 -9.8053 -9.7980 -9.7905 -5.0033 -5.0033 6.3179 6.3179 7.6906 7.6906 7.7870 7.7978 10.0384 10.0384 13.3349 13.3349 13.8024 13.8024 13.9855 13.9878 18.9759 19.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1515 PWs) bands (ev): -10.8622 -10.8622 -10.8499 -10.8499 -9.9020 -9.9020 -9.8016 -9.8016 -9.7966 -9.7966 -4.9427 -4.9427 6.2799 6.2799 7.3958 7.3958 7.4781 7.4781 10.5364 10.5364 12.7637 12.7637 14.0927 14.0927 14.4100 14.4100 17.8923 17.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1525 PWs) bands (ev): -10.8710 -10.8611 -10.8465 -10.8412 -9.9114 -9.8935 -9.8109 -9.8061 -9.7896 -9.7828 -4.5445 -4.5431 4.7517 4.7772 6.9445 7.0164 7.0844 7.1005 11.2165 11.2501 12.7379 12.8128 14.6475 14.7273 14.9703 14.9828 17.4780 17.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -10.8801 -10.8591 -10.8430 -10.8341 -9.9226 -9.8793 -9.8244 -9.8153 -9.7739 -9.7691 -3.9240 -3.9231 3.1032 3.1100 6.4879 6.5929 6.7517 6.7681 11.2054 11.2472 13.5801 13.5809 14.9994 15.0298 15.2250 15.2430 18.5393 18.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8850 -10.8594 -10.8402 -10.8303 -9.9291 -9.8658 -9.8375 -9.8202 -9.7630 -9.7624 -3.4240 -3.4220 2.0806 2.0889 6.1196 6.2049 6.7150 6.7271 11.1084 11.1463 13.7810 13.8368 14.8656 14.8764 16.2642 16.3619 19.4378 19.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.8828 -10.8614 -10.8394 -10.8311 -9.9283 -9.8654 -9.8388 -9.8190 -9.7662 -9.7627 -3.5452 -3.5441 2.3139 2.3205 6.0039 6.0807 6.9346 6.9488 11.1487 11.1803 13.9646 14.0222 14.6765 14.6925 16.0211 16.1078 19.3285 19.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1526 PWs) bands (ev): -10.8743 -10.8631 -10.8419 -10.8375 -9.9207 -9.8789 -9.8265 -9.8127 -9.7786 -9.7722 -4.1449 -4.1431 3.6137 3.6272 6.2231 6.3065 7.3209 7.3379 11.2417 11.2675 13.9957 14.0863 14.4426 14.4692 14.7979 14.8271 18.0516 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1512 PWs) bands (ev): -10.8639 -10.8624 -10.8479 -10.8472 -9.9096 -9.8925 -9.8135 -9.8062 -9.7919 -9.7841 -4.7131 -4.7115 5.2007 5.2395 6.8622 6.9564 7.6783 7.6959 10.8498 10.8816 13.2808 13.4428 13.9311 14.0043 14.5529 14.6391 18.0404 18.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8584 -10.8584 -10.8560 -10.8475 -9.8994 -9.8994 -9.8178 -9.8178 -9.7856 -9.7749 -4.4984 -4.4984 4.2908 4.2908 7.3191 7.3191 7.4353 7.4491 10.4804 10.4804 14.0239 14.0239 14.4160 14.4220 14.4729 14.4729 18.7230 18.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1525 PWs) bands (ev): -10.8710 -10.8611 -10.8465 -10.8412 -9.9114 -9.8935 -9.8109 -9.8061 -9.7896 -9.7828 -4.5445 -4.5431 4.7517 4.7772 6.9445 7.0164 7.0844 7.1005 11.2165 11.2501 12.7379 12.8128 14.6475 14.7273 14.9703 14.9828 17.4780 17.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1523 PWs) bands (ev): -10.8742 -10.8742 -10.8349 -10.8349 -9.9072 -9.9072 -9.7961 -9.7961 -9.7894 -9.7894 -4.2676 -4.2676 4.3455 4.3455 6.5000 6.5000 6.5948 6.5948 11.6924 11.6924 11.8541 11.8541 15.7221 15.7221 16.0246 16.0246 16.6484 16.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.3572 ( 1531 PWs) bands (ev): -10.8902 -10.8697 -10.8310 -10.8243 -9.9302 -9.8896 -9.8006 -9.8005 -9.7792 -9.7743 -3.7474 -3.7473 3.2395 3.2540 5.8858 5.9922 6.2321 6.2491 11.5624 11.5903 12.3075 12.3356 15.6416 15.7036 16.4573 16.4743 18.1357 18.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0263 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1533 PWs) bands (ev): -10.9011 -10.8650 -10.8293 -10.8154 -9.9492 -9.8688 -9.8116 -9.8046 -9.7723 -9.7643 -3.2296 -3.2247 2.3258 2.3309 5.1712 5.2802 6.1975 6.2088 11.5904 11.5971 13.4423 13.4501 15.6332 15.7776 16.2894 16.3110 19.1227 19.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.9016 -10.8640 -10.8306 -10.8120 -9.9542 -9.8517 -9.8301 -9.8060 -9.7690 -9.7642 -3.1509 -3.1437 2.2061 2.2213 4.7953 4.8947 6.4560 6.4687 11.7867 11.7977 14.0139 14.0613 15.7775 15.8261 16.1551 16.2524 18.5269 18.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1538 PWs) bands (ev): -10.8914 -10.8646 -10.8351 -10.8197 -9.9429 -9.8559 -9.8362 -9.8071 -9.7712 -9.7695 -3.5939 -3.5929 2.8741 2.8779 5.0799 5.1800 6.9080 6.9235 11.9552 11.9689 14.2353 14.3302 14.6995 14.9220 15.1862 15.2162 18.1633 18.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1526 PWs) bands (ev): -10.8743 -10.8631 -10.8419 -10.8375 -9.9207 -9.8789 -9.8265 -9.8127 -9.7786 -9.7722 -4.1449 -4.1431 3.6137 3.6272 6.2231 6.3065 7.3209 7.3379 11.2417 11.2675 13.9957 14.0863 14.4426 14.4692 14.7979 14.8271 18.0516 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1516 PWs) bands (ev): -10.8608 -10.8608 -10.8515 -10.8455 -9.8965 -9.8965 -9.8297 -9.8297 -9.7695 -9.7621 -3.8445 -3.8445 2.6260 2.6260 7.0069 7.0069 7.1399 7.1490 10.3505 10.3505 14.2091 14.2091 14.4848 14.4878 15.8389 15.8389 19.3185 19.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -10.8801 -10.8591 -10.8430 -10.8341 -9.9226 -9.8793 -9.8244 -9.8153 -9.7739 -9.7691 -3.9240 -3.9231 3.1032 3.1100 6.4879 6.5929 6.7517 6.7681 11.2054 11.2472 13.5801 13.5809 14.9994 15.0298 15.2250 15.2430 18.5393 18.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8902 -10.8697 -10.8310 -10.8243 -9.9302 -9.8896 -9.8006 -9.8005 -9.7792 -9.7743 -3.7474 -3.7473 3.2395 3.2540 5.8858 5.9922 6.2321 6.2491 11.5624 11.5903 12.3075 12.3356 15.6416 15.7036 16.4573 16.4743 18.1357 18.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0263 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1536 PWs) bands (ev): -10.8874 -10.8874 -10.8208 -10.8208 -9.9154 -9.9154 -9.7925 -9.7925 -9.7715 -9.7715 -3.3713 -3.3713 2.6805 2.6805 5.8002 5.8002 5.9061 5.9061 10.9638 10.9638 11.6924 11.6924 17.6325 17.6325 17.7415 17.7415 18.0135 18.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1536 PWs) bands (ev): -10.9039 -10.8767 -10.8205 -10.8128 -9.9437 -9.8898 -9.7957 -9.7873 -9.7773 -9.7603 -2.9865 -2.9810 2.1299 2.1349 5.2222 5.3135 5.7638 5.7766 11.1104 11.1337 12.0315 12.0501 17.3531 17.4235 18.0871 18.0990 19.1554 19.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.9094 -10.8677 -10.8237 -10.8073 -9.9601 -9.8664 -9.8010 -9.7989 -9.7767 -9.7608 -2.8880 -2.8767 2.0589 2.0754 4.5650 4.6720 5.9909 6.0021 11.4307 11.4382 13.4750 13.4805 17.1033 17.1519 17.2277 17.2525 17.7439 17.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.9016 -10.8640 -10.8306 -10.8120 -9.9542 -9.8517 -9.8301 -9.8060 -9.7690 -9.7642 -3.1509 -3.1437 2.2061 2.2213 4.7953 4.8947 6.4560 6.4687 11.7867 11.7977 14.0139 14.0613 15.7775 15.8261 16.1551 16.2524 18.5269 18.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.8828 -10.8614 -10.8394 -10.8311 -9.9283 -9.8654 -9.8388 -9.8190 -9.7662 -9.7627 -3.5452 -3.5441 2.3139 2.3205 6.0039 6.0807 6.9346 6.9488 11.1487 11.1803 13.9646 14.0222 14.6765 14.6925 16.0211 16.1078 19.3285 19.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1502 PWs) bands (ev): -10.8621 -10.8621 -10.8473 -10.8473 -9.8950 -9.8950 -9.8345 -9.8345 -9.7597 -9.7597 -3.4938 -3.4938 1.9238 1.9238 6.8899 6.8899 7.0323 7.0323 10.2645 10.2645 14.1882 14.1882 14.4331 14.4331 16.4478 16.4478 19.7119 19.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8850 -10.8594 -10.8402 -10.8303 -9.9291 -9.8658 -9.8375 -9.8202 -9.7630 -9.7624 -3.4240 -3.4220 2.0806 2.0889 6.1196 6.2049 6.7150 6.7271 11.1084 11.1463 13.7810 13.8368 14.8656 14.8764 16.2642 16.3619 19.4378 19.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -10.9011 -10.8650 -10.8293 -10.8154 -9.9492 -9.8688 -9.8116 -9.8046 -9.7723 -9.7643 -3.2296 -3.2247 2.3258 2.3309 5.1712 5.2802 6.1975 6.2088 11.5904 11.5971 13.4423 13.4501 15.6332 15.7776 16.2894 16.3110 19.1227 19.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1536 PWs) bands (ev): -10.9039 -10.8767 -10.8205 -10.8128 -9.9437 -9.8898 -9.7957 -9.7873 -9.7773 -9.7603 -2.9865 -2.9810 2.1299 2.1349 5.2222 5.3135 5.7638 5.7766 11.1104 11.1337 12.0315 12.0501 17.3531 17.4235 18.0871 18.0990 19.1554 19.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1524 PWs) bands (ev): -10.8932 -10.8932 -10.8153 -10.8153 -9.9188 -9.9188 -9.7910 -9.7910 -9.7624 -9.7624 -2.8632 -2.8632 1.9104 1.9104 5.5455 5.5455 5.6548 5.6548 10.7297 10.7297 11.4033 11.4033 18.6909 18.6909 19.1395 19.1395 19.4889 19.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1525 PWs) bands (ev): -10.8710 -10.8611 -10.8465 -10.8412 -9.9114 -9.8935 -9.8109 -9.8061 -9.7896 -9.7828 -4.5445 -4.5431 4.7517 4.7772 6.9445 7.0164 7.0844 7.1005 11.2165 11.2501 12.7379 12.8128 14.6475 14.7273 14.9703 14.9828 17.4780 17.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1512 PWs) bands (ev): -10.8639 -10.8624 -10.8479 -10.8472 -9.9096 -9.8925 -9.8135 -9.8062 -9.7919 -9.7841 -4.7131 -4.7115 5.2007 5.2395 6.8622 6.9564 7.6783 7.6959 10.8498 10.8816 13.2808 13.4428 13.9311 14.0043 14.5529 14.6391 18.0404 18.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1525 PWs) bands (ev): -10.8829 -10.8632 -10.8392 -10.8305 -9.9269 -9.8816 -9.8158 -9.8044 -9.7795 -9.7779 -4.0807 -4.0791 3.7609 3.7853 5.9466 6.0493 6.8472 6.9316 11.9639 11.9734 12.6395 12.7524 14.6933 14.7969 15.5980 15.7219 17.6628 17.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1527 PWs) bands (ev): -10.8951 -10.8620 -10.8342 -10.8202 -9.9441 -9.8621 -9.8267 -9.8067 -9.7701 -9.7686 -3.4920 -3.4900 2.6519 2.6551 5.3516 5.4540 6.4666 6.5519 12.0831 12.1081 13.4190 13.4733 14.6275 14.7900 16.1530 16.3198 18.4958 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1530 PWs) bands (ev): -10.9000 -10.8611 -10.8324 -10.8160 -9.9512 -9.8463 -9.8386 -9.8083 -9.7660 -9.7648 -3.1868 -3.1806 2.1135 2.1281 5.1885 5.2931 6.2812 6.3676 12.0534 12.0829 13.4696 13.5428 15.2204 15.3381 16.6119 16.7716 18.3750 18.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -10.8801 -10.8591 -10.8430 -10.8341 -9.9226 -9.8793 -9.8244 -9.8153 -9.7739 -9.7691 -3.9240 -3.9231 3.1032 3.1100 6.4879 6.5929 6.7517 6.7681 11.2054 11.2472 13.5801 13.5809 14.9994 15.0298 15.2250 15.2430 18.5393 18.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1526 PWs) bands (ev): -10.8743 -10.8631 -10.8419 -10.8375 -9.9207 -9.8789 -9.8265 -9.8127 -9.7786 -9.7722 -4.1449 -4.1431 3.6137 3.6272 6.2231 6.3065 7.3209 7.3379 11.2417 11.2675 13.9957 14.0863 14.4426 14.4692 14.7979 14.8271 18.0516 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1525 PWs) bands (ev): -10.8829 -10.8632 -10.8392 -10.8305 -9.9269 -9.8816 -9.8158 -9.8044 -9.7795 -9.7779 -4.0807 -4.0791 3.7609 3.7853 5.9466 6.0493 6.8472 6.9316 11.9639 11.9734 12.6395 12.7524 14.6933 14.7969 15.5980 15.7219 17.6628 17.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -10.8902 -10.8697 -10.8310 -10.8243 -9.9302 -9.8896 -9.8006 -9.8005 -9.7792 -9.7743 -3.7474 -3.7473 3.2395 3.2540 5.8858 5.9922 6.2321 6.2491 11.5624 11.5903 12.3075 12.3356 15.6416 15.7036 16.4573 16.4743 18.1357 18.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0263 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1543 PWs) bands (ev): -10.9024 -10.8681 -10.8258 -10.8158 -9.9479 -9.8767 -9.8026 -9.7957 -9.7778 -9.7656 -3.2711 -3.2672 2.5474 2.5514 5.3098 5.4200 5.8021 5.9097 11.9309 11.9988 12.3513 12.3585 15.4599 15.6412 17.7668 18.0019 18.3755 18.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1537 PWs) bands (ev): -10.9108 -10.8630 -10.8240 -10.8092 -9.9644 -9.8544 -9.8136 -9.7972 -9.7738 -9.7638 -2.9402 -2.9294 2.1354 2.1502 4.7563 4.8665 5.6536 5.7440 12.2313 12.2710 13.4616 13.4728 15.2564 15.4803 17.1698 17.3183 18.4322 18.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1529 PWs) bands (ev): -10.9080 -10.8616 -10.8272 -10.8095 -9.9631 -9.8384 -9.8345 -9.8000 -9.7689 -9.7679 -3.0537 -3.0444 2.2663 2.2804 4.6363 4.7411 5.9680 6.0543 12.5057 12.5329 13.8800 13.9104 14.6404 14.8517 17.3324 17.3986 17.7679 18.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1527 PWs) bands (ev): -10.8951 -10.8620 -10.8342 -10.8202 -9.9441 -9.8621 -9.8267 -9.8067 -9.7701 -9.7686 -3.4920 -3.4900 2.6519 2.6551 5.3516 5.4540 6.4666 6.5519 12.0831 12.1081 13.4190 13.4733 14.6275 14.7900 16.1530 16.3198 18.4958 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1531 PWs) bands (ev): -10.8850 -10.8594 -10.8402 -10.8303 -9.9291 -9.8658 -9.8375 -9.8202 -9.7630 -9.7624 -3.4240 -3.4220 2.0806 2.0889 6.1196 6.2049 6.7150 6.7271 11.1084 11.1463 13.7810 13.8368 14.8656 14.8764 16.2642 16.3619 19.4378 19.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1528 PWs) bands (ev): -10.8828 -10.8614 -10.8394 -10.8311 -9.9283 -9.8654 -9.8388 -9.8190 -9.7662 -9.7627 -3.5452 -3.5441 2.3139 2.3205 6.0039 6.0807 6.9346 6.9488 11.1487 11.1803 13.9646 14.0222 14.6765 14.6925 16.0211 16.1078 19.3286 19.3455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1527 PWs) bands (ev): -10.8951 -10.8620 -10.8342 -10.8202 -9.9441 -9.8621 -9.8267 -9.8067 -9.7701 -9.7686 -3.4920 -3.4900 2.6519 2.6551 5.3516 5.4540 6.4666 6.5519 12.0831 12.1081 13.4190 13.4733 14.6275 14.7900 16.1530 16.3198 18.4958 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1543 PWs) bands (ev): -10.9024 -10.8681 -10.8258 -10.8158 -9.9479 -9.8767 -9.8026 -9.7957 -9.7778 -9.7656 -3.2711 -3.2672 2.5474 2.5514 5.3098 5.4200 5.8021 5.9097 11.9309 11.9988 12.3513 12.3585 15.4599 15.6412 17.7668 18.0019 18.3755 18.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1536 PWs) bands (ev): -10.9039 -10.8767 -10.8205 -10.8128 -9.9437 -9.8898 -9.7957 -9.7873 -9.7773 -9.7603 -2.9865 -2.9810 2.1299 2.1349 5.2222 5.3135 5.7638 5.7766 11.1104 11.1337 12.0315 12.0501 17.3531 17.4235 18.0871 18.0990 19.1554 19.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1542 PWs) bands (ev): -10.9104 -10.8707 -10.8195 -10.8103 -9.9566 -9.8755 -9.7973 -9.7849 -9.7821 -9.7592 -2.8384 -2.8285 1.9860 1.9982 5.1770 5.2753 5.3310 5.3702 11.6674 11.7388 12.2192 12.2358 17.1504 17.3223 17.4214 17.4374 19.6366 19.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9470 0.8403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1537 PWs) bands (ev): -10.9108 -10.8630 -10.8240 -10.8092 -9.9644 -9.8544 -9.8136 -9.7972 -9.7738 -9.7638 -2.9402 -2.9294 2.1354 2.1502 4.7563 4.8665 5.6536 5.7440 12.2313 12.2710 13.4616 13.4728 15.2564 15.4803 17.1698 17.3183 18.4322 18.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1530 PWs) bands (ev): -10.9000 -10.8611 -10.8324 -10.8160 -9.9512 -9.8463 -9.8386 -9.8083 -9.7660 -9.7648 -3.1868 -3.1806 2.1135 2.1281 5.1885 5.2931 6.2812 6.3676 12.0534 12.0829 13.4696 13.5428 15.2204 15.3381 16.6119 16.7716 18.3750 18.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -10.9011 -10.8650 -10.8293 -10.8154 -9.9492 -9.8688 -9.8116 -9.8046 -9.7723 -9.7643 -3.2296 -3.2247 2.3258 2.3309 5.1712 5.2802 6.1975 6.2088 11.5904 11.5971 13.4423 13.4501 15.6332 15.7776 16.2894 16.3110 19.1227 19.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1527 PWs) bands (ev): -10.8951 -10.8620 -10.8342 -10.8202 -9.9441 -9.8621 -9.8267 -9.8067 -9.7701 -9.7686 -3.4920 -3.4900 2.6519 2.6551 5.3516 5.4540 6.4666 6.5519 12.0831 12.1081 13.4190 13.4733 14.6275 14.7900 16.1530 16.3198 18.4958 18.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1538 PWs) bands (ev): -10.8914 -10.8646 -10.8351 -10.8197 -9.9429 -9.8559 -9.8362 -9.8071 -9.7712 -9.7695 -3.5939 -3.5929 2.8741 2.8779 5.0799 5.1800 6.9080 6.9235 11.9552 11.9689 14.2353 14.3302 14.6995 14.9220 15.1862 15.2162 18.1633 18.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1537 PWs) bands (ev): -10.9108 -10.8630 -10.8240 -10.8092 -9.9644 -9.8544 -9.8136 -9.7972 -9.7738 -9.7638 -2.9402 -2.9294 2.1354 2.1502 4.7563 4.8665 5.6536 5.7440 12.2313 12.2710 13.4616 13.4728 15.2564 15.4803 17.1698 17.3183 18.4322 18.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1540 PWs) bands (ev): -10.9159 -10.8600 -10.8205 -10.8082 -9.9736 -9.8307 -9.8294 -9.7945 -9.7700 -9.7685 -2.8106 -2.7960 2.0747 2.0934 4.8860 4.9797 5.0426 5.1284 13.3630 13.3731 13.4014 13.4099 14.8611 15.1910 15.9946 16.0430 19.7834 19.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1528 PWs) bands (ev): -10.9016 -10.8640 -10.8306 -10.8120 -9.9542 -9.8517 -9.8301 -9.8060 -9.7690 -9.7642 -3.1509 -3.1437 2.2061 2.2213 4.7953 4.8947 6.4560 6.4687 11.7867 11.7977 14.0139 14.0613 15.7775 15.8261 16.1551 16.2524 18.5269 18.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1530 PWs) bands (ev): -10.9000 -10.8611 -10.8324 -10.8160 -9.9512 -9.8463 -9.8386 -9.8083 -9.7660 -9.7648 -3.1868 -3.1806 2.1135 2.1281 5.1885 5.2931 6.2812 6.3676 12.0534 12.0829 13.4696 13.5428 15.2204 15.3381 16.6119 16.7716 18.3750 18.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1529 PWs) bands (ev): -10.9080 -10.8616 -10.8272 -10.8095 -9.9631 -9.8384 -9.8345 -9.8000 -9.7689 -9.7679 -3.0537 -3.0444 2.2663 2.2804 4.6363 4.7411 5.9680 6.0543 12.5057 12.5329 13.8800 13.9104 14.6404 14.8517 17.3324 17.3986 17.7679 18.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1537 PWs) bands (ev): -10.9108 -10.8630 -10.8240 -10.8092 -9.9644 -9.8544 -9.8136 -9.7972 -9.7738 -9.7638 -2.9402 -2.9294 2.1354 2.1502 4.7563 4.8665 5.6536 5.7440 12.2313 12.2710 13.4616 13.4728 15.2564 15.4803 17.1698 17.3183 18.4322 18.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.2830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1528 PWs) bands (ev): -10.9094 -10.8677 -10.8237 -10.8073 -9.9601 -9.8664 -9.8010 -9.7989 -9.7767 -9.7608 -2.8880 -2.8767 2.0589 2.0754 4.5650 4.6720 5.9909 6.0021 11.4307 11.4382 13.4750 13.4805 17.1033 17.1519 17.2277 17.2525 17.7438 17.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.2584 ev ! total energy = -183.66765341 Ry Harris-Foulkes estimate = -183.66765340 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.23226336 Ry hartree contribution = 42.56960038 Ry xc contribution = -53.53600263 Ry ewald contribution = -116.46887486 Ry smearing contrib. (-TS) = -0.00011294 Ry convergence has been achieved in 9 iterations Writing output data file SnS.save init_run : 4.09s CPU 14.93s WALL ( 1 calls) electrons : 41.27s CPU 43.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 2.01s WALL ( 1 calls) potinit : 0.19s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 34.40s CPU 34.77s WALL ( 10 calls) sum_band : 5.57s CPU 5.98s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.90s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.08s CPU 0.49s WALL ( 10 calls) newd : 0.99s CPU 1.27s WALL ( 10 calls) mix_rho : 0.12s CPU 1.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.13s WALL ( 1365 calls) cegterg : 32.73s CPU 32.77s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.71s WALL ( 650 calls) addusdens : 0.26s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 20.61s CPU 21.77s WALL ( 2154 calls) s_psi : 1.83s CPU 1.99s WALL ( 2154 calls) g_psi : 0.01s CPU 0.03s WALL ( 1439 calls) cdiaghg : 5.90s CPU 5.64s WALL ( 2024 calls) cegterg:over : 2.18s CPU 1.77s WALL ( 1439 calls) cegterg:upda : 0.05s CPU 0.22s WALL ( 1439 calls) cegterg:last : 0.01s CPU 0.12s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 17.13s CPU 17.78s WALL ( 2154 calls) h_psi:vnl : 3.48s CPU 3.96s WALL ( 2154 calls) add_vuspsi : 0.76s CPU 1.35s WALL ( 2154 calls) General routines calbec : 3.61s CPU 3.31s WALL ( 2804 calls) fft : 0.38s CPU 1.24s WALL ( 304 calls) ffts : 0.05s CPU 0.14s WALL ( 80 calls) fftw : 19.91s CPU 20.37s WALL ( 218128 calls) interpolate : 0.11s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 13.86s CPU 14.17s WALL ( 218512 calls) PWSCF : 0m52.99s CPU 1m26.52s WALL This run was terminated on: 23:10:59 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=