Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:37:34 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 35 9 1020 993 145 Max 37 36 10 1024 1014 150 Sum 2593 2561 717 73555 72315 10635 bravais-lattice index = 14 lattice parameter (alat) = 10.0214 a.u. unit-cell volume = 746.7561 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.021406 celldm(2)= 1.000000 celldm(3)= 0.741981 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.741981 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.347743 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 28.00 183.84000 W ( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1925347), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.3850695), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.5776042), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1925347), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.3850695), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.5776042), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1925347), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.3850695), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.5776042), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1925347), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.3850695), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.5776042), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1925347), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.3850695), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.5776042), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1925347), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.3850695), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.5776042), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 73555 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 72315 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 248, 110) NL pseudopotentials 0.39 Mb ( 124, 208) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1024) G-vector shells 0.00 Mb ( 522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 248, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.70 Mb ( 208, 2, 110) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 91.86176, renormalised to 92.00000 Starting wfc are 48 randomized atomic wfcs + 62 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 47.5 secs total energy = -1280.72140527 Ry Harris-Foulkes estimate = -1283.70751193 Ry estimated scf accuracy < 3.74752876 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 69.8 secs total energy = -1279.65478892 Ry Harris-Foulkes estimate = -1285.70865156 Ry estimated scf accuracy < 16.60075194 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 89.1 secs total energy = -1282.73198604 Ry Harris-Foulkes estimate = -1282.81089345 Ry estimated scf accuracy < 0.26397088 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.8 total cpu time spent up to now is 105.2 secs total energy = -1282.75944495 Ry Harris-Foulkes estimate = -1282.78520039 Ry estimated scf accuracy < 0.08869857 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-05, avg # of iterations = 3.3 total cpu time spent up to now is 120.7 secs total energy = -1282.75887026 Ry Harris-Foulkes estimate = -1282.76948664 Ry estimated scf accuracy < 0.02277250 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.8 total cpu time spent up to now is 140.5 secs total energy = -1282.76756112 Ry Harris-Foulkes estimate = -1282.76853472 Ry estimated scf accuracy < 0.00446312 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 2.3 total cpu time spent up to now is 154.1 secs total energy = -1282.76733201 Ry Harris-Foulkes estimate = -1282.76782205 Ry estimated scf accuracy < 0.00160499 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 3.6 total cpu time spent up to now is 169.3 secs total energy = -1282.76750228 Ry Harris-Foulkes estimate = -1282.76755092 Ry estimated scf accuracy < 0.00009632 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.9 total cpu time spent up to now is 190.3 secs total energy = -1282.76754506 Ry Harris-Foulkes estimate = -1282.76754589 Ry estimated scf accuracy < 0.00001308 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.1 total cpu time spent up to now is 203.3 secs total energy = -1282.76754024 Ry Harris-Foulkes estimate = -1282.76754521 Ry estimated scf accuracy < 0.00001214 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 217.9 secs total energy = -1282.76754223 Ry Harris-Foulkes estimate = -1282.76754227 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 4.3 total cpu time spent up to now is 243.0 secs total energy = -1282.76754245 Ry Harris-Foulkes estimate = -1282.76754246 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-11, avg # of iterations = 1.3 total cpu time spent up to now is 255.8 secs total energy = -1282.76754244 Ry Harris-Foulkes estimate = -1282.76754245 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 3.9 total cpu time spent up to now is 276.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9053 PWs) bands (ev): -64.4943 -64.4943 -64.4929 -64.4929 -36.0162 -36.0162 -35.9984 -35.9984 -26.4474 -26.4474 -26.4104 -26.4104 -26.4043 -26.4043 -26.2837 -26.2837 -20.0445 -20.0445 -20.0437 -20.0437 -20.0027 -20.0027 -20.0022 -20.0022 -19.9988 -19.9988 -19.9958 -19.9958 -17.8290 -17.8290 -17.8261 -17.8261 -17.7733 -17.7733 -17.7724 -17.7724 -17.7672 -17.7672 -17.7628 -17.7628 -17.7590 -17.7590 -17.7570 -17.7570 -8.6735 -8.6735 -7.9482 -7.9482 -7.8542 -7.8542 -7.7680 -7.7680 -6.7888 -6.7888 -6.4165 -6.4165 2.6851 2.6851 3.0049 3.0049 4.2023 4.2023 5.5841 5.5841 5.8402 5.8402 6.2650 6.2650 6.8712 6.8712 6.9718 6.9718 7.0319 7.0319 7.1272 7.1272 7.3145 7.3145 8.1769 8.1769 8.2494 8.2494 8.3104 8.3104 8.6238 8.6238 8.6805 8.6805 8.7493 8.7493 9.8494 9.8494 10.4346 10.4346 11.3442 11.3442 11.7081 11.7081 14.7214 14.7214 14.9342 14.9342 14.9569 14.9569 15.4763 15.4763 15.6142 15.6142 16.8147 16.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1925 ( 9049 PWs) bands (ev): -64.4942 -64.4942 -64.4929 -64.4929 -36.0172 -36.0172 -35.9994 -35.9994 -26.4568 -26.4568 -26.4201 -26.4201 -26.4036 -26.4036 -26.2831 -26.2831 -20.0446 -20.0446 -20.0439 -20.0439 -20.0026 -20.0026 -20.0022 -20.0022 -19.9988 -19.9988 -19.9958 -19.9958 -17.8296 -17.8296 -17.8267 -17.8267 -17.7731 -17.7731 -17.7722 -17.7722 -17.7672 -17.7672 -17.7628 -17.7628 -17.7589 -17.7589 -17.7570 -17.7570 -8.6027 -8.6027 -7.8513 -7.8513 -7.7831 -7.7831 -7.6504 -7.6504 -6.7746 -6.7746 -6.4135 -6.4135 2.6854 2.6854 3.0043 3.0043 4.2170 4.2170 5.1831 5.1831 5.3668 5.3668 5.7675 5.7675 6.3336 6.3336 6.7514 6.7514 6.9542 6.9542 7.0136 7.0136 7.2905 7.2905 8.0400 8.0400 8.3903 8.3903 8.4392 8.4392 8.5806 8.5806 8.6779 8.6779 8.7481 8.7481 9.8509 9.8509 10.4519 10.4519 11.8299 11.8299 12.1679 12.1679 14.8097 14.8097 14.9929 14.9929 15.5029 15.5029 15.6169 15.6169 15.7946 15.7946 16.7319 16.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3851 ( 9021 PWs) bands (ev): -64.4940 -64.4940 -64.4927 -64.4927 -36.0194 -36.0194 -36.0017 -36.0017 -26.4778 -26.4778 -26.4417 -26.4417 -26.4020 -26.4020 -26.2818 -26.2818 -20.0450 -20.0450 -20.0443 -20.0443 -20.0026 -20.0026 -20.0022 -20.0022 -19.9988 -19.9988 -19.9957 -19.9957 -17.8308 -17.8308 -17.8278 -17.8278 -17.7728 -17.7728 -17.7719 -17.7719 -17.7672 -17.7672 -17.7628 -17.7628 -17.7589 -17.7589 -17.7570 -17.7570 -8.4855 -8.4855 -7.8446 -7.8446 -7.4103 -7.4103 -7.2997 -7.2997 -6.7168 -6.7168 -6.4070 -6.4070 2.6860 2.6860 2.9980 2.9980 4.2484 4.2484 4.3564 4.3564 4.6577 4.6577 4.7338 4.7338 4.7760 4.7760 6.4154 6.4154 6.5950 6.5950 6.8158 6.8158 7.3705 7.3705 7.7702 7.7702 8.4854 8.4854 8.6597 8.6597 8.7371 8.7371 9.0088 9.0088 9.0341 9.0341 9.8542 9.8542 10.4702 10.4702 12.8030 12.8030 13.1198 13.1198 15.0599 15.0599 15.1270 15.1270 15.6094 15.6094 15.6453 15.6453 16.9006 16.9006 18.0204 18.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5776 ( 9014 PWs) bands (ev): -64.4939 -64.4939 -64.4926 -64.4926 -36.0211 -36.0211 -36.0036 -36.0036 -26.4945 -26.4945 -26.4589 -26.4589 -26.4007 -26.4007 -26.2808 -26.2808 -20.0453 -20.0453 -20.0446 -20.0446 -20.0025 -20.0025 -20.0021 -20.0021 -19.9988 -19.9988 -19.9957 -19.9957 -17.8317 -17.8317 -17.8287 -17.8287 -17.7725 -17.7725 -17.7717 -17.7717 -17.7672 -17.7672 -17.7628 -17.7628 -17.7589 -17.7589 -17.7569 -17.7569 -8.4233 -8.4233 -7.8392 -7.8392 -7.1165 -7.1165 -6.9747 -6.9747 -6.5839 -6.5839 -6.4017 -6.4017 2.6863 2.6863 2.9486 2.9486 3.4241 3.4241 3.5951 3.5951 4.2568 4.2568 4.2775 4.2775 4.3885 4.3885 6.2030 6.2030 6.3246 6.3246 6.7156 6.7156 7.3774 7.3774 7.6148 7.6148 8.4111 8.4111 8.6659 8.6659 8.7403 8.7403 9.4290 9.4290 9.4513 9.4513 9.8569 9.8569 10.4782 10.4782 13.5379 13.5379 13.8440 13.8440 15.2048 15.2048 15.3484 15.3484 15.6302 15.6302 15.8614 15.8614 17.7408 17.7408 18.9055 18.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 9031 PWs) bands (ev): -64.4941 -64.4941 -64.4931 -64.4931 -36.0145 -36.0145 -36.0001 -36.0001 -26.4440 -26.4440 -26.4149 -26.4149 -26.3921 -26.3921 -26.2954 -26.2954 -20.0444 -20.0444 -20.0438 -20.0438 -20.0026 -20.0026 -20.0023 -20.0023 -19.9986 -19.9986 -19.9961 -19.9961 -17.8287 -17.8287 -17.8264 -17.8264 -17.7732 -17.7732 -17.7725 -17.7725 -17.7668 -17.7668 -17.7633 -17.7633 -17.7587 -17.7587 -17.7572 -17.7572 -8.5565 -8.5565 -7.9753 -7.9753 -7.7529 -7.7529 -7.7334 -7.7334 -6.9343 -6.9343 -6.6119 -6.6119 3.0389 3.0389 3.3822 3.3822 4.4374 4.4374 5.5003 5.5003 5.8467 5.8467 6.2244 6.2244 6.7300 6.7300 6.8621 6.8621 6.9231 6.9231 7.0911 7.0911 7.3267 7.3267 7.8391 7.8391 8.0226 8.0226 8.0612 8.0612 8.1829 8.1829 8.3549 8.3549 8.6682 8.6682 9.6650 9.6650 11.2809 11.2809 11.7419 11.7419 12.1241 12.1241 14.3671 14.3671 14.5684 14.5684 15.0696 15.0696 15.3358 15.3358 16.4486 16.4486 16.6659 16.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1925 ( 9026 PWs) bands (ev): -64.4941 -64.4941 -64.4930 -64.4930 -36.0155 -36.0155 -36.0011 -36.0011 -26.4535 -26.4535 -26.4243 -26.4243 -26.3917 -26.3917 -26.2948 -26.2948 -20.0446 -20.0446 -20.0440 -20.0440 -20.0026 -20.0026 -20.0023 -20.0023 -19.9985 -19.9985 -19.9961 -19.9961 -17.8293 -17.8293 -17.8269 -17.8269 -17.7730 -17.7730 -17.7723 -17.7723 -17.7668 -17.7668 -17.7633 -17.7633 -17.7587 -17.7587 -17.7572 -17.7572 -8.4764 -8.4764 -7.8133 -7.8133 -7.7487 -7.7487 -7.6236 -7.6236 -6.9200 -6.9200 -6.6088 -6.6088 3.0389 3.0389 3.3790 3.3790 4.4508 4.4508 5.1836 5.1836 5.4159 5.4159 5.7467 5.7467 6.2551 6.2551 6.6024 6.6024 6.7266 6.7266 6.8553 6.8553 7.0361 7.0361 7.8145 7.8145 8.1045 8.1045 8.2837 8.2837 8.3443 8.3443 8.4924 8.4924 8.7027 8.7027 9.6684 9.6684 11.2989 11.2989 12.1280 12.1280 12.4840 12.4840 14.4873 14.4873 14.6491 14.6491 15.1272 15.1272 16.1585 16.1585 16.4527 16.4527 17.0132 17.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3851 ( 9020 PWs) bands (ev): -64.4939 -64.4939 -64.4928 -64.4928 -36.0177 -36.0177 -36.0034 -36.0034 -26.4745 -26.4745 -26.4456 -26.4456 -26.3904 -26.3904 -26.2935 -26.2935 -20.0449 -20.0449 -20.0444 -20.0444 -20.0025 -20.0025 -20.0022 -20.0022 -19.9985 -19.9985 -19.9960 -19.9960 -17.8305 -17.8305 -17.8281 -17.8281 -17.7727 -17.7727 -17.7720 -17.7720 -17.7668 -17.7668 -17.7633 -17.7633 -17.7587 -17.7587 -17.7571 -17.7571 -8.3469 -8.3469 -7.7485 -7.7485 -7.4353 -7.4353 -7.2899 -7.2899 -6.8573 -6.8573 -6.6016 -6.6016 3.0387 3.0387 3.3597 3.3597 4.3575 4.3575 4.4724 4.4724 4.6268 4.6268 4.7888 4.7888 4.9265 4.9265 6.1343 6.1343 6.3087 6.3087 6.5028 6.5028 6.9652 6.9652 7.8269 7.8269 8.0624 8.0624 8.5703 8.5703 8.6311 8.6311 8.9469 8.9469 9.0187 9.0187 9.6746 9.6746 11.3172 11.3172 12.9749 12.9749 13.3093 13.3093 14.7417 14.7417 14.8174 14.8174 15.2955 15.2955 16.4580 16.4580 17.3257 17.3257 18.2281 18.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5776 ( 9019 PWs) bands (ev): -64.4938 -64.4938 -64.4927 -64.4927 -36.0195 -36.0195 -36.0053 -36.0053 -26.4913 -26.4913 -26.4626 -26.4626 -26.3892 -26.3892 -26.2924 -26.2924 -20.0452 -20.0452 -20.0447 -20.0447 -20.0025 -20.0025 -20.0021 -20.0021 -19.9985 -19.9985 -19.9960 -19.9960 -17.8314 -17.8314 -17.8290 -17.8290 -17.7725 -17.7725 -17.7718 -17.7718 -17.7668 -17.7668 -17.7633 -17.7633 -17.7587 -17.7587 -17.7571 -17.7571 -8.2818 -8.2818 -7.7427 -7.7427 -7.1761 -7.1761 -6.9636 -6.9636 -6.6962 -6.6962 -6.5952 -6.5952 3.0383 3.0383 3.1931 3.1931 3.4458 3.4458 3.6784 3.6784 4.3790 4.3790 4.4359 4.4359 4.5504 4.5504 5.8844 5.8844 6.0152 6.0152 6.3838 6.3838 6.9535 6.9535 7.8326 7.8326 7.9917 7.9917 8.6019 8.6019 8.6302 8.6302 9.3422 9.3422 9.4025 9.4025 9.6767 9.6767 11.3244 11.3244 13.6576 13.6576 13.9839 13.9839 14.8379 14.8379 15.1028 15.1028 15.5592 15.5592 16.4710 16.4710 18.1835 18.1835 19.0622 19.0623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 9046 PWs) bands (ev): -64.4938 -64.4938 -64.4934 -64.4934 -36.0101 -36.0101 -36.0046 -36.0046 -26.4352 -26.4352 -26.4242 -26.4242 -26.3625 -26.3625 -26.3256 -26.3256 -20.0442 -20.0442 -20.0440 -20.0440 -20.0025 -20.0025 -20.0024 -20.0024 -19.9978 -19.9978 -19.9969 -19.9969 -17.8280 -17.8280 -17.8271 -17.8271 -17.7730 -17.7730 -17.7727 -17.7727 -17.7659 -17.7659 -17.7645 -17.7645 -17.7582 -17.7582 -17.7576 -17.7576 -8.2827 -8.2827 -8.0659 -8.0659 -7.6036 -7.6036 -7.4735 -7.4735 -7.2758 -7.2758 -7.0411 -7.0411 3.9351 3.9351 4.3310 4.3310 4.9494 4.9494 5.1546 5.1546 5.4183 5.4183 6.2076 6.2076 6.3402 6.3402 6.5027 6.5027 6.5752 6.5752 6.7849 6.7849 7.2226 7.2226 7.3525 7.3525 7.8451 7.8451 7.8845 7.8845 7.9499 7.9499 7.9767 7.9767 8.8684 8.8684 9.2635 9.2635 12.4899 12.4899 12.6430 12.6430 13.0706 13.0706 13.5713 13.5713 13.7710 13.7710 14.1662 14.1662 15.9036 15.9036 16.3984 16.3984 17.6194 17.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1925 ( 9049 PWs) bands (ev): -64.4937 -64.4937 -64.4933 -64.4933 -36.0111 -36.0111 -36.0056 -36.0056 -26.4447 -26.4447 -26.4337 -26.4337 -26.3619 -26.3619 -26.3250 -26.3250 -20.0444 -20.0444 -20.0442 -20.0442 -20.0025 -20.0025 -20.0024 -20.0024 -19.9978 -19.9978 -19.9969 -19.9969 -17.8285 -17.8285 -17.8276 -17.8276 -17.7728 -17.7728 -17.7725 -17.7725 -17.7659 -17.7659 -17.7645 -17.7645 -17.7582 -17.7582 -17.7576 -17.7576 -8.1665 -8.1665 -7.9070 -7.9070 -7.5495 -7.5495 -7.4558 -7.4558 -7.2556 -7.2556 -7.0350 -7.0350 3.9292 3.9292 4.3127 4.3127 4.8724 4.8724 5.1492 5.1492 5.2913 5.2913 5.7682 5.7682 5.9023 5.9023 6.1564 6.1564 6.3546 6.3546 6.4523 6.4523 6.6036 6.6036 6.7600 6.7600 8.1617 8.1617 8.2320 8.2320 8.2635 8.2635 8.3550 8.3550 8.8895 8.8895 9.2657 9.2657 12.5589 12.5589 12.8544 12.8544 13.2745 13.2745 13.7060 13.7060 13.8643 13.8643 14.2606 14.2606 16.8273 16.8273 17.3523 17.3523 17.8710 17.8710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3851 ( 9034 PWs) bands (ev): -64.4936 -64.4936 -64.4932 -64.4932 -36.0133 -36.0133 -36.0078 -36.0078 -26.4659 -26.4659 -26.4549 -26.4549 -26.3606 -26.3606 -26.3236 -26.3236 -20.0448 -20.0448 -20.0445 -20.0445 -20.0024 -20.0024 -20.0023 -20.0023 -19.9978 -19.9978 -19.9968 -19.9968 -17.8297 -17.8297 -17.8288 -17.8288 -17.7725 -17.7725 -17.7722 -17.7722 -17.7659 -17.7659 -17.7645 -17.7645 -17.7582 -17.7582 -17.7576 -17.7576 -7.9795 -7.9795 -7.5851 -7.5851 -7.4855 -7.4855 -7.2442 -7.2442 -7.1612 -7.1612 -7.0034 -7.0034 3.8966 3.8966 4.1799 4.1799 4.3473 4.3473 4.6501 4.6501 4.8614 4.8614 5.0530 5.0530 5.2333 5.2333 5.6296 5.6296 5.8049 5.8049 5.8901 5.8901 6.0707 6.0707 6.4516 6.4516 8.4840 8.4840 8.6906 8.6906 8.7751 8.7751 8.8106 8.8106 9.0191 9.0191 9.2715 9.2715 12.6139 12.6139 13.4303 13.4303 13.8081 13.8081 13.9203 13.9203 14.1821 14.1821 14.5919 14.5919 18.1956 18.1956 18.2921 18.2921 18.7200 18.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5776 ( 9024 PWs) bands (ev): -64.4935 -64.4935 -64.4931 -64.4931 -36.0151 -36.0151 -36.0097 -36.0097 -26.4827 -26.4827 -26.4719 -26.4719 -26.3594 -26.3594 -26.3225 -26.3225 -20.0450 -20.0450 -20.0448 -20.0448 -20.0024 -20.0024 -20.0023 -20.0023 -19.9978 -19.9978 -19.9968 -19.9968 -17.8307 -17.8307 -17.8297 -17.8297 -17.7723 -17.7723 -17.7720 -17.7720 -17.7659 -17.7659 -17.7645 -17.7645 -17.7581 -17.7581 -17.7576 -17.7576 -7.9002 -7.9002 -7.4813 -7.4813 -7.4292 -7.4292 -7.0691 -7.0691 -6.9222 -6.9222 -6.8338 -6.8338 3.3539 3.3539 3.4164 3.4164 3.9427 3.9427 4.3644 4.3644 4.5657 4.5657 4.6983 4.6983 5.2393 5.2393 5.4084 5.4084 5.4889 5.4889 5.6079 5.6079 5.9427 5.9427 6.4507 6.4507 8.5946 8.5946 8.7826 8.7826 8.9759 8.9759 9.0743 9.0743 9.2387 9.2387 9.2907 9.2907 12.6354 12.6354 13.8346 13.8346 14.0663 14.0663 14.3968 14.3968 14.5737 14.5737 14.9834 14.9834 18.2117 18.2117 19.0562 19.0562 19.3399 19.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 9038 PWs) bands (ev): -64.4940 -64.4940 -64.4932 -64.4932 -36.0131 -36.0131 -36.0015 -36.0015 -26.4442 -26.4442 -26.4189 -26.4189 -26.3805 -26.3805 -26.3032 -26.3032 -20.0443 -20.0443 -20.0439 -20.0439 -20.0026 -20.0026 -20.0023 -20.0023 -19.9983 -19.9983 -19.9963 -19.9963 -17.8285 -17.8285 -17.8266 -17.8266 -17.7731 -17.7731 -17.7725 -17.7725 -17.7666 -17.7666 -17.7637 -17.7637 -17.7585 -17.7585 -17.7572 -17.7572 -8.4999 -8.4999 -8.0042 -8.0042 -7.7825 -7.7825 -7.5419 -7.5419 -7.1859 -7.1859 -6.5865 -6.5865 2.8154 2.8154 4.1937 4.1937 4.6620 4.6620 5.1075 5.1075 5.7709 5.7709 6.2994 6.2994 6.5157 6.5157 6.8132 6.8132 6.9451 6.9451 7.0913 7.0913 7.3289 7.3289 7.6743 7.6743 7.7615 7.7615 7.9764 7.9764 8.2407 8.2407 8.4079 8.4079 8.4585 8.4585 9.4134 9.4134 11.5022 11.5022 11.9814 11.9814 12.8171 12.8171 13.6849 13.6849 14.6259 14.6259 15.0051 15.0051 15.2819 15.2819 16.5858 16.5858 16.7521 16.7521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1925 ( 9022 PWs) bands (ev): -64.4940 -64.4940 -64.4931 -64.4931 -36.0141 -36.0141 -36.0025 -36.0025 -26.4532 -26.4532 -26.4283 -26.4283 -26.3803 -26.3803 -26.3027 -26.3027 -20.0445 -20.0445 -20.0440 -20.0440 -20.0026 -20.0026 -20.0023 -20.0023 -19.9983 -19.9983 -19.9963 -19.9963 -17.8291 -17.8291 -17.8271 -17.8271 -17.7730 -17.7730 -17.7724 -17.7724 -17.7666 -17.7666 -17.7637 -17.7637 -17.7585 -17.7585 -17.7572 -17.7572 -8.4191 -8.4191 -7.8411 -7.8411 -7.7074 -7.7074 -7.5084 -7.5084 -7.1711 -7.1711 -6.5802 -6.5802 2.8156 2.8156 4.1808 4.1808 4.6726 4.6726 4.9952 4.9952 5.3248 5.3248 5.7833 5.7833 6.0201 6.0201 6.4946 6.4946 6.5706 6.5706 6.8142 6.8142 7.0553 7.0553 7.8005 7.8005 7.9786 7.9786 8.1449 8.1449 8.4004 8.4004 8.4184 8.4184 8.5527 8.5527 9.4296 9.4296 11.8370 11.8370 12.1108 12.1108 13.0573 13.0573 13.8600 13.8600 14.6448 14.6448 15.0916 15.0916 15.8948 15.8948 17.1528 17.1528 17.4487 17.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3851 ( 9033 PWs) bands (ev): -64.4938 -64.4938 -64.4930 -64.4930 -36.0163 -36.0163 -36.0048 -36.0048 -26.4737 -26.4737 -26.4495 -26.4495 -26.3794 -26.3794 -26.3016 -26.3016 -20.0449 -20.0449 -20.0444 -20.0444 -20.0025 -20.0025 -20.0022 -20.0022 -19.9983 -19.9983 -19.9963 -19.9963 -17.8303 -17.8303 -17.8283 -17.8283 -17.7727 -17.7727 -17.7721 -17.7721 -17.7666 -17.7666 -17.7637 -17.7637 -17.7585 -17.7585 -17.7572 -17.7572 -8.2936 -8.2936 -7.6087 -7.6087 -7.4929 -7.4929 -7.2674 -7.2674 -7.0943 -7.0943 -6.5591 -6.5591 2.8153 2.8153 4.0966 4.0966 4.3480 4.3480 4.6290 4.6290 4.7055 4.7055 4.7526 4.7526 4.9901 4.9901 5.7402 5.7402 5.9239 5.9239 6.5387 6.5387 6.9523 6.9523 7.8322 7.8322 8.0435 8.0435 8.1804 8.1804 8.7469 8.7469 8.9004 8.9004 8.9842 8.9842 9.4495 9.4495 11.9348 11.9348 12.9544 12.9544 13.6708 13.6708 14.2489 14.2489 14.6925 14.6925 15.3311 15.3311 16.3976 16.3976 18.0046 18.0046 18.5109 18.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5776 ( 9019 PWs) bands (ev): -64.4937 -64.4937 -64.4928 -64.4928 -36.0181 -36.0181 -36.0066 -36.0066 -26.4902 -26.4902 -26.4664 -26.4664 -26.3785 -26.3785 -26.3007 -26.3007 -20.0452 -20.0452 -20.0447 -20.0447 -20.0025 -20.0025 -20.0022 -20.0022 -19.9983 -19.9983 -19.9963 -19.9963 -17.8312 -17.8312 -17.8292 -17.8292 -17.7724 -17.7724 -17.7719 -17.7719 -17.7666 -17.7666 -17.7637 -17.7637 -17.7585 -17.7585 -17.7572 -17.7572 -8.2338 -8.2338 -7.5857 -7.5857 -7.3178 -7.3178 -6.9498 -6.9498 -6.8902 -6.8902 -6.5148 -6.5148 2.8081 2.8081 3.3720 3.3720 3.4796 3.4796 4.2411 4.2411 4.2884 4.2884 4.6370 4.6370 4.7552 4.7552 5.4447 5.4447 5.7231 5.7231 6.2875 6.2875 6.9255 6.9255 7.8152 7.8152 7.9695 7.9695 8.2084 8.2084 8.8784 8.8784 9.1803 9.1803 9.4033 9.4033 9.4645 9.4645 11.9444 11.9444 13.6563 13.6563 14.2417 14.2417 14.5470 14.5470 14.8137 14.8137 15.6222 15.6222 16.5295 16.5295 18.7918 18.7918 19.2783 19.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9019 PWs) bands (ev): -64.4938 -64.4938 -64.4934 -64.4934 -36.0096 -36.0096 -36.0051 -36.0051 -26.4402 -26.4402 -26.4287 -26.4287 -26.3539 -26.3539 -26.3245 -26.3245 -20.0442 -20.0442 -20.0440 -20.0440 -20.0025 -20.0025 -20.0024 -20.0024 -19.9977 -19.9977 -19.9969 -19.9969 -17.8279 -17.8279 -17.8272 -17.8272 -17.7730 -17.7730 -17.7727 -17.7727 -17.7658 -17.7658 -17.7647 -17.7647 -17.7581 -17.7581 -17.7574 -17.7574 -8.3291 -8.3291 -8.1189 -8.1189 -7.7300 -7.7300 -7.5289 -7.5289 -7.1748 -7.1748 -6.7832 -6.7832 3.1742 3.1742 4.0845 4.0845 5.1733 5.1733 5.4501 5.4501 5.7204 5.7204 6.2410 6.2410 6.3606 6.3606 6.5968 6.5968 6.7887 6.7887 6.9435 6.9435 7.2193 7.2193 7.2895 7.2895 7.8489 7.8489 7.8904 7.8904 8.0422 8.0422 8.2322 8.2322 8.5231 8.5231 8.9202 8.9202 11.9260 11.9260 12.7636 12.7636 13.0499 13.0499 13.7805 13.7805 14.0326 14.0326 14.6114 14.6114 15.6355 15.6355 16.2077 16.2077 17.6140 17.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1925 ( 9028 PWs) bands (ev): -64.4937 -64.4937 -64.4934 -64.4934 -36.0106 -36.0106 -36.0061 -36.0061 -26.4490 -26.4490 -26.4379 -26.4379 -26.3539 -26.3539 -26.3243 -26.3243 -20.0444 -20.0444 -20.0442 -20.0442 -20.0025 -20.0025 -20.0024 -20.0024 -19.9977 -19.9977 -19.9969 -19.9969 -17.8284 -17.8284 -17.8277 -17.8277 -17.7728 -17.7728 -17.7726 -17.7726 -17.7658 -17.7658 -17.7647 -17.7647 -17.7581 -17.7581 -17.7574 -17.7574 -8.2343 -8.2343 -7.9822 -7.9822 -7.6489 -7.6489 -7.4875 -7.4875 -7.1632 -7.1632 -6.7753 -6.7753 3.1735 3.1735 4.0738 4.0738 5.0921 5.0921 5.2917 5.2917 5.4222 5.4222 5.8516 5.8516 6.0413 6.0413 6.2401 6.2401 6.3535 6.3535 6.6529 6.6529 6.8363 6.8363 7.0956 7.0956 8.0517 8.0517 8.1884 8.1884 8.3036 8.3036 8.3811 8.3811 8.5872 8.5872 8.9328 8.9328 12.2880 12.2880 12.9766 12.9766 13.0937 13.0937 13.9162 13.9162 14.0561 14.0561 14.7170 14.7170 16.3609 16.3609 17.0844 17.0844 17.9400 17.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3851 ( 9021 PWs) bands (ev): -64.4936 -64.4936 -64.4932 -64.4932 -36.0128 -36.0128 -36.0084 -36.0084 -26.4691 -26.4691 -26.4587 -26.4587 -26.3534 -26.3534 -26.3237 -26.3237 -20.0447 -20.0447 -20.0446 -20.0446 -20.0024 -20.0024 -20.0023 -20.0023 -19.9977 -19.9977 -19.9969 -19.9969 -17.8296 -17.8296 -17.8289 -17.8289 -17.7725 -17.7725 -17.7723 -17.7723 -17.7658 -17.7658 -17.7647 -17.7647 -17.7581 -17.7581 -17.7574 -17.7574 -8.0972 -8.0972 -7.7662 -7.7662 -7.3870 -7.3870 -7.2875 -7.2875 -7.0958 -7.0958 -6.7462 -6.7462 3.1686 3.1686 4.0047 4.0047 4.4471 4.4471 4.5513 4.5513 4.8015 4.8015 5.0020 5.0020 5.3681 5.3681 5.8070 5.8070 5.9966 5.9966 6.2006 6.2006 6.3822 6.3822 7.0530 7.0530 8.2802 8.2802 8.3436 8.3436 8.6765 8.6765 8.8056 8.8056 8.9237 8.9237 9.0473 9.0473 12.9244 12.9244 13.2314 13.2314 13.5902 13.5902 14.0550 14.0550 14.3657 14.3657 15.0112 15.0112 17.1406 17.1406 18.3983 18.3983 18.8563 18.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5776 ( 9005 PWs) bands (ev): -64.4934 -64.4934 -64.4931 -64.4931 -36.0146 -36.0146 -36.0102 -36.0102 -26.4853 -26.4853 -26.4753 -26.4753 -26.3527 -26.3527 -26.3230 -26.3230 -20.0450 -20.0450 -20.0449 -20.0449 -20.0024 -20.0024 -20.0023 -20.0023 -19.9977 -19.9977 -19.9969 -19.9969 -17.8306 -17.8306 -17.8298 -17.8298 -17.7723 -17.7723 -17.7720 -17.7720 -17.7658 -17.7658 -17.7647 -17.7647 -17.7581 -17.7581 -17.7573 -17.7573 -8.0410 -8.0410 -7.6931 -7.6931 -7.2489 -7.2489 -7.0199 -7.0199 -6.8810 -6.8810 -6.6719 -6.6719 3.1305 3.1305 3.3988 3.3988 3.4915 3.4915 4.1136 4.1136 4.3955 4.3955 4.6428 4.6428 5.3525 5.3525 5.5232 5.5232 5.8494 5.8494 6.0133 6.0133 6.2720 6.2720 7.0423 7.0423 8.2754 8.2754 8.3856 8.3856 8.7990 8.7990 8.9092 8.9092 9.1906 9.1906 9.3669 9.3669 13.0044 13.0044 13.7989 13.7989 13.9485 13.9485 14.2556 14.2556 14.7915 14.7915 15.3453 15.3453 17.3724 17.3724 18.8061 18.8061 19.5379 19.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9030 PWs) bands (ev): -64.4937 -64.4937 -64.4935 -64.4935 -36.0082 -36.0082 -36.0065 -36.0065 -26.4443 -26.4443 -26.4384 -26.4384 -26.3379 -26.3379 -26.3265 -26.3265 -20.0441 -20.0441 -20.0441 -20.0441 -20.0025 -20.0025 -20.0024 -20.0024 -19.9975 -19.9975 -19.9972 -19.9972 -17.8277 -17.8277 -17.8274 -17.8274 -17.7729 -17.7729 -17.7728 -17.7728 -17.7657 -17.7657 -17.7652 -17.7652 -17.7578 -17.7578 -17.7573 -17.7573 -8.3554 -8.3554 -8.2607 -8.2607 -7.7635 -7.7635 -7.7023 -7.7023 -6.8122 -6.8122 -6.6436 -6.6436 2.8168 2.8168 3.1725 3.1725 5.7276 5.7276 5.8104 5.8104 5.8429 5.8429 6.3312 6.3312 6.5678 6.5678 6.7246 6.7246 6.9257 6.9257 6.9663 6.9663 7.2227 7.2227 7.4239 7.4239 7.7765 7.7765 8.0316 8.0316 8.2010 8.2010 8.2301 8.2301 8.3397 8.3397 8.4373 8.4373 11.6198 11.6198 11.9803 11.9803 13.6662 13.6662 14.0271 14.0271 14.5604 14.5604 14.8870 14.8870 15.3739 15.3739 15.7092 15.7092 17.9300 17.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1925 ( 9028 PWs) bands (ev): -64.4936 -64.4936 -64.4935 -64.4935 -36.0092 -36.0092 -36.0075 -36.0075 -26.4526 -26.4526 -26.4470 -26.4470 -26.3383 -26.3383 -26.3269 -26.3269 -20.0443 -20.0443 -20.0442 -20.0442 -20.0024 -20.0024 -20.0024 -20.0024 -19.9975 -19.9975 -19.9972 -19.9972 -17.8282 -17.8282 -17.8279 -17.8279 -17.7728 -17.7728 -17.7727 -17.7727 -17.7657 -17.7657 -17.7652 -17.7652 -17.7578 -17.7578 -17.7573 -17.7573 -8.2755 -8.2755 -8.1678 -8.1678 -7.6643 -7.6643 -7.6179 -7.6179 -6.8029 -6.8029 -6.6349 -6.6349 2.8172 2.8172 3.1717 3.1717 5.2577 5.2577 5.3220 5.3220 5.8342 5.8342 6.0695 6.0695 6.1194 6.1194 6.3347 6.3347 6.7884 6.7884 6.9453 6.9453 7.0487 7.0487 7.3809 7.3809 7.7295 7.7295 8.1084 8.1084 8.2743 8.2743 8.3548 8.3548 8.4176 8.4176 8.4936 8.4936 12.0654 12.0654 12.3488 12.3488 13.6696 13.6696 14.0295 14.0295 14.6732 14.6732 14.9867 14.9867 15.9746 15.9746 16.3958 16.3958 18.3592 18.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3851 ( 9025 PWs) bands (ev): -64.4934 -64.4934 -64.4933 -64.4933 -36.0114 -36.0114 -36.0098 -36.0098 -26.4717 -26.4717 -26.4666 -26.4666 -26.3388 -26.3388 -26.3273 -26.3273 -20.0447 -20.0447 -20.0446 -20.0446 -20.0024 -20.0024 -20.0023 -20.0023 -19.9974 -19.9974 -19.9971 -19.9971 -17.8294 -17.8294 -17.8291 -17.8291 -17.7725 -17.7725 -17.7724 -17.7724 -17.7657 -17.7657 -17.7652 -17.7652 -17.7577 -17.7577 -17.7572 -17.7572 -8.1644 -8.1644 -8.0408 -8.0408 -7.3471 -7.3471 -7.3252 -7.3252 -6.7681 -6.7681 -6.6051 -6.6051 2.8173 2.8173 3.1667 3.1667 4.4789 4.4789 4.5683 4.5683 4.6624 4.6624 4.8194 4.8194 5.8582 5.8582 6.3048 6.3048 6.3453 6.3453 6.6003 6.6003 6.9783 6.9783 7.4563 7.4563 7.8423 7.8423 8.1449 8.1449 8.1860 8.1860 8.3640 8.3640 8.9728 8.9728 9.0116 9.0116 12.9680 12.9680 13.1500 13.1500 13.6875 13.6875 14.0425 14.0425 14.9761 14.9761 15.2551 15.2551 16.6370 16.6370 17.2243 17.2243 19.3574 19.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5776 ( 9009 PWs) bands (ev): -64.4933 -64.4933 -64.4932 -64.4932 -36.0132 -36.0132 -36.0116 -36.0116 -26.4874 -26.4874 -26.4826 -26.4826 -26.3388 -26.3388 -26.3273 -26.3273 -20.0450 -20.0450 -20.0449 -20.0449 -20.0023 -20.0023 -20.0023 -20.0023 -19.9974 -19.9974 -19.9971 -19.9971 -17.8303 -17.8303 -17.8300 -17.8300 -17.7723 -17.7723 -17.7721 -17.7721 -17.7657 -17.7657 -17.7652 -17.7652 -17.7577 -17.7577 -17.7572 -17.7572 -8.1175 -8.1175 -7.9912 -7.9912 -7.0652 -7.0652 -7.0212 -7.0212 -6.6849 -6.6849 -6.5449 -6.5449 2.8130 2.8130 3.1347 3.1347 3.4750 3.4750 3.5204 3.5204 4.2622 4.2622 4.3777 4.3777 5.8629 5.8629 6.0217 6.0217 6.2859 6.2859 6.3891 6.3891 6.9578 6.9578 7.4605 7.4605 7.8889 7.8889 8.0439 8.0439 8.2256 8.2256 8.3371 8.3371 9.3572 9.3572 9.4149 9.4149 13.5308 13.5308 13.7455 13.7455 13.8235 13.8235 14.0981 14.0981 15.3209 15.3209 15.5679 15.5679 16.8667 16.8667 17.4979 17.4979 19.9246 19.9247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1352 ev ! total energy = -1282.76754244 Ry Harris-Foulkes estimate = -1282.76754245 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -870.88665379 Ry hartree contribution = 481.94347709 Ry xc contribution = -129.46215937 Ry ewald contribution = -764.36220637 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file WO3.save init_run : 10.44s CPU 5.55s WALL ( 1 calls) electrons : 398.01s CPU 270.17s WALL ( 1 calls) Called by init_run: wfcinit : 9.12s CPU 4.79s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 330.33s CPU 234.19s WALL ( 14 calls) sum_band : 57.59s CPU 30.18s WALL ( 14 calls) v_of_rho : 0.25s CPU 0.14s WALL ( 15 calls) v_h : 0.05s CPU 0.03s WALL ( 15 calls) v_xc : 0.20s CPU 0.10s WALL ( 15 calls) newd : 10.15s CPU 5.80s WALL ( 15 calls) mix_rho : 0.31s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.25s WALL ( 696 calls) cegterg : 324.14s CPU 230.95s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.49s WALL ( 336 calls) addusdens : 0.16s CPU 0.09s WALL ( 14 calls) Called by *egterg: h_psi : 228.08s CPU 145.63s WALL ( 1595 calls) s_psi : 4.32s CPU 2.85s WALL ( 1595 calls) g_psi : 0.16s CPU 0.10s WALL ( 1235 calls) cdiaghg : 75.14s CPU 67.59s WALL ( 1571 calls) cegterg:over : 8.51s CPU 7.83s WALL ( 1235 calls) cegterg:upda : 6.45s CPU 4.67s WALL ( 1235 calls) cegterg:last : 2.09s CPU 2.14s WALL ( 385 calls) cdiaghg:chol : 2.38s CPU 2.24s WALL ( 1571 calls) cdiaghg:inve : 1.78s CPU 1.66s WALL ( 1571 calls) cdiaghg:para : 4.77s CPU 4.20s WALL ( 3142 calls) Called by h_psi: h_psi:vloc : 207.66s CPU 132.03s WALL ( 1595 calls) h_psi:vnl : 20.21s CPU 13.46s WALL ( 1595 calls) add_vuspsi : 12.42s CPU 8.08s WALL ( 1595 calls) General routines calbec : 11.66s CPU 7.40s WALL ( 1931 calls) fft : 0.83s CPU 0.44s WALL ( 449 calls) ffts : 0.13s CPU 0.08s WALL ( 116 calls) fftw : 253.56s CPU 155.56s WALL ( 502464 calls) interpolate : 0.27s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 189.30s CPU 119.59s WALL ( 503029 calls) PWSCF : 6m57.64s CPU 4m48.65s WALL This run was terminated on: 20:42:23 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=