Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:12: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 223 185 49 11515 8653 1217 Max 224 186 50 11520 8682 1222 Sum 8053 6661 1789 414653 312035 43921 bravais-lattice index = 14 lattice parameter (alat) = 18.9891 a.u. unit-cell volume = 4211.9614 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 260.00 number of Kohn-Sham states= 312 kinetic-energy cutoff = 67.0000 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)= 18.989101 celldm(2)= 1.000000 celldm(3)= 0.710298 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.710298 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.407860 ) PseudoPot. # 1 for Sn read from file: /users/gautes/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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Ca 10.00 40.07800 Ca( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551490 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3551490 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3519650), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7039299), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3519650), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7039299), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3519650), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7039299), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 414653 G-vectors FFT dimensions: ( 120, 120, 80) Smooth grid: 312035 G-vectors FFT dimensions: ( 100, 100, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.33 Mb ( 2170, 312) NL pseudopotentials 9.73 Mb ( 1085, 588) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.09 Mb ( 11517) G-vector shells 0.04 Mb ( 4867) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 41.32 Mb ( 2170, 1248) Each subspace H/S matrix 1.49 Mb ( 312, 312) Each matrix 5.60 Mb ( 588, 2, 312) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 259.92683, renormalised to 260.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 7.6 total cpu time spent up to now is 142.3 secs total energy = -2884.14782800 Ry Harris-Foulkes estimate = -2884.41979124 Ry estimated scf accuracy < 0.40385227 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 7.2 total cpu time spent up to now is 212.4 secs total energy = -2884.03312299 Ry Harris-Foulkes estimate = -2884.73756958 Ry estimated scf accuracy < 2.14075815 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 6.6 total cpu time spent up to now is 280.0 secs total energy = -2884.34566209 Ry Harris-Foulkes estimate = -2884.35383453 Ry estimated scf accuracy < 0.01907971 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-06, avg # of iterations = 5.8 total cpu time spent up to now is 343.2 secs total energy = -2884.34986097 Ry Harris-Foulkes estimate = -2884.35106283 Ry estimated scf accuracy < 0.00273860 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.2 total cpu time spent up to now is 396.0 secs total energy = -2884.35042044 Ry Harris-Foulkes estimate = -2884.35041785 Ry estimated scf accuracy < 0.00005715 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.3 total cpu time spent up to now is 452.4 secs total energy = -2884.35043543 Ry Harris-Foulkes estimate = -2884.35043629 Ry estimated scf accuracy < 0.00000381 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.4 total cpu time spent up to now is 502.4 secs total energy = -2884.35043648 Ry Harris-Foulkes estimate = -2884.35043643 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 3.9 total cpu time spent up to now is 560.9 secs total energy = -2884.35043655 Ry Harris-Foulkes estimate = -2884.35043655 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-12, avg # of iterations = 3.1 total cpu time spent up to now is 611.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39065 PWs) bands (ev): -45.5356 -45.5356 -45.5353 -45.5353 -45.5353 -45.5353 -45.5352 -45.5352 -45.5348 -45.5348 -45.5348 -45.5348 -45.4490 -45.4490 -45.4490 -45.4490 -34.0360 -34.0360 -34.0202 -34.0202 -17.5856 -17.5856 -17.5851 -17.5851 -17.5821 -17.5821 -17.5821 -17.5821 -17.5819 -17.5819 -17.5786 -17.5786 -17.5035 -17.5035 -17.5032 -17.5032 -17.4160 -17.4160 -17.4125 -17.4125 -17.4125 -17.4125 -17.4108 -17.4108 -17.4106 -17.4106 -17.4070 -17.4070 -17.3979 -17.3979 -17.3960 -17.3960 -17.3946 -17.3946 -17.3920 -17.3920 -17.3919 -17.3919 -17.3898 -17.3898 -17.3322 -17.3322 -17.3319 -17.3319 -17.3148 -17.3148 -17.3146 -17.3146 -15.3745 -15.3745 -15.3128 -15.3128 -15.0344 -15.0344 -14.9665 -14.9665 -14.9466 -14.9466 -14.9137 -14.9137 -14.6424 -14.6424 -14.6335 -14.6335 -14.6306 -14.6306 -14.6246 -14.6246 -14.6237 -14.6237 -14.6110 -14.6110 -14.6084 -14.6084 -14.6051 -14.6051 -14.6026 -14.6026 -14.5910 -14.5910 -14.5837 -14.5837 -14.5727 -14.5727 -14.5716 -14.5716 -14.5690 -14.5690 -14.5667 -14.5667 -14.5660 -14.5660 -14.5591 -14.5591 -14.5564 -14.5564 -14.5513 -14.5513 -14.5509 -14.5509 -14.5391 -14.5391 -14.5316 -14.5316 -14.5304 -14.5304 -14.5218 -14.5218 -13.6505 -13.6505 -13.6459 -13.6459 -13.6352 -13.6352 -13.6160 -13.6160 -13.6128 -13.6128 -13.6123 -13.6123 -13.5953 -13.5953 -13.5923 -13.5923 -13.5910 -13.5910 -13.5886 -13.5886 -13.5760 -13.5760 -13.5716 -13.5716 -13.5641 -13.5641 -13.5619 -13.5619 -13.5593 -13.5593 -13.5455 -13.5455 -13.5393 -13.5393 -13.5346 -13.5346 -13.5325 -13.5325 -13.5245 -13.5245 -13.5117 -13.5117 -13.5105 -13.5105 -13.5042 -13.5042 -13.5037 -13.5037 -13.4904 -13.4904 -13.4879 -13.4879 -13.4818 -13.4818 -13.4702 -13.4702 -13.4637 -13.4637 -13.4617 -13.4617 -13.4608 -13.4608 -13.4582 -13.4582 -13.4516 -13.4516 -13.4485 -13.4485 -13.4479 -13.4479 -13.4476 -13.4476 -2.4265 -2.4265 -1.5257 -1.5257 -1.5184 -1.5184 -0.4504 -0.4504 -0.2213 -0.2213 -0.2166 -0.2166 0.2705 0.2705 0.2892 0.2892 0.6111 0.6111 1.9548 1.9548 1.9634 1.9634 3.1354 3.1354 3.2766 3.2766 3.5900 3.5900 3.9423 3.9423 3.9546 3.9546 4.2586 4.2586 4.8263 4.8263 4.9024 4.9024 5.2689 5.2689 5.6824 5.6824 5.7082 5.7082 5.8464 5.8464 5.8513 5.8513 5.9160 5.9160 6.0409 6.0409 6.5608 6.5608 6.5615 6.5615 6.5770 6.5770 6.6191 6.6191 7.2002 7.2002 7.3393 7.3393 7.5648 7.5648 7.8555 7.8555 8.4186 8.4186 8.6969 8.6969 8.7776 8.7776 8.8447 8.8447 8.8486 8.8486 9.5177 9.5177 9.7881 9.7881 9.8797 9.8797 10.0227 10.0227 10.0685 10.0685 10.1221 10.1221 10.1757 10.1757 10.1762 10.1762 10.2407 10.2407 10.2990 10.2990 10.7780 10.7780 10.8961 10.8961 10.9078 10.9078 10.9088 10.9088 11.1400 11.1400 11.1583 11.1583 11.2393 11.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 0.3520 ( 39017 PWs) bands (ev): -45.5356 -45.5356 -45.5353 -45.5353 -45.5352 -45.5352 -45.5352 -45.5352 -45.5349 -45.5349 -45.5349 -45.5349 -45.4490 -45.4490 -45.4490 -45.4490 -34.0337 -34.0337 -34.0225 -34.0225 -17.5851 -17.5851 -17.5846 -17.5846 -17.5826 -17.5826 -17.5823 -17.5823 -17.5816 -17.5816 -17.5791 -17.5791 -17.5034 -17.5034 -17.5032 -17.5032 -17.4154 -17.4154 -17.4129 -17.4129 -17.4121 -17.4121 -17.4108 -17.4108 -17.4101 -17.4101 -17.4074 -17.4074 -17.3971 -17.3971 -17.3956 -17.3956 -17.3940 -17.3940 -17.3929 -17.3929 -17.3926 -17.3926 -17.3906 -17.3906 -17.3321 -17.3321 -17.3319 -17.3319 -17.3147 -17.3147 -17.3147 -17.3147 -15.3616 -15.3616 -15.3183 -15.3183 -15.0213 -15.0213 -14.9635 -14.9635 -14.9494 -14.9494 -14.9357 -14.9357 -14.6405 -14.6405 -14.6325 -14.6325 -14.6289 -14.6289 -14.6269 -14.6269 -14.6264 -14.6264 -14.6105 -14.6105 -14.6046 -14.6046 -14.6021 -14.6021 -14.6018 -14.6018 -14.5921 -14.5921 -14.5808 -14.5808 -14.5779 -14.5779 -14.5732 -14.5732 -14.5706 -14.5706 -14.5666 -14.5666 -14.5628 -14.5628 -14.5619 -14.5619 -14.5566 -14.5566 -14.5492 -14.5492 -14.5436 -14.5436 -14.5403 -14.5403 -14.5326 -14.5326 -14.5312 -14.5312 -14.5250 -14.5250 -13.6502 -13.6502 -13.6468 -13.6468 -13.6324 -13.6324 -13.6166 -13.6166 -13.6139 -13.6139 -13.6089 -13.6089 -13.5950 -13.5950 -13.5922 -13.5922 -13.5877 -13.5877 -13.5871 -13.5871 -13.5788 -13.5788 -13.5720 -13.5720 -13.5682 -13.5682 -13.5669 -13.5669 -13.5547 -13.5547 -13.5445 -13.5445 -13.5353 -13.5353 -13.5330 -13.5330 -13.5278 -13.5278 -13.5219 -13.5219 -13.5194 -13.5194 -13.5078 -13.5078 -13.5038 -13.5038 -13.4995 -13.4995 -13.4871 -13.4871 -13.4857 -13.4857 -13.4843 -13.4843 -13.4704 -13.4704 -13.4678 -13.4678 -13.4671 -13.4671 -13.4624 -13.4624 -13.4542 -13.4542 -13.4540 -13.4540 -13.4538 -13.4538 -13.4513 -13.4513 -13.4512 -13.4512 -2.2552 -2.2552 -1.3828 -1.3828 -1.3752 -1.3752 -1.0145 -1.0145 -0.4631 -0.4631 -0.4552 -0.4552 0.3692 0.3692 0.3825 0.3825 1.1006 1.1006 1.5099 1.5099 1.5194 1.5194 2.6727 2.6727 3.4030 3.4030 4.1813 4.1813 4.4191 4.4191 4.5021 4.5021 4.5380 4.5380 4.7743 4.7743 5.2861 5.2861 5.3405 5.3405 5.5067 5.5067 6.0459 6.0459 6.0584 6.0584 6.0848 6.0848 6.2364 6.2364 6.3203 6.3203 6.3466 6.3466 6.5339 6.5339 6.9089 6.9089 6.9175 6.9175 6.9287 6.9287 7.0453 7.0453 7.5633 7.5633 8.0201 8.0201 8.1093 8.1093 8.1633 8.1633 8.3103 8.3103 8.9141 8.9141 8.9237 8.9237 8.9305 8.9305 9.1710 9.1710 9.2515 9.2515 9.2543 9.2543 9.6303 9.6303 9.6510 9.6510 10.1697 10.1697 10.4277 10.4277 10.5220 10.5220 10.5388 10.5388 10.5451 10.5451 10.8713 10.8713 10.8866 10.8866 11.1802 11.1802 11.2175 11.2175 11.2462 11.2462 11.2693 11.2693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.5418 0.5418 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 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 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 0.0000-0.7039 ( 38928 PWs) bands (ev): -45.5354 -45.5354 -45.5354 -45.5354 -45.5350 -45.5350 -45.5350 -45.5350 -45.5350 -45.5350 -45.5350 -45.5350 -45.4490 -45.4490 -45.4490 -45.4490 -34.0281 -34.0281 -34.0281 -34.0281 -17.5838 -17.5838 -17.5838 -17.5838 -17.5834 -17.5834 -17.5834 -17.5834 -17.5803 -17.5803 -17.5803 -17.5803 -17.5033 -17.5033 -17.5033 -17.5033 -17.4140 -17.4140 -17.4140 -17.4140 -17.4113 -17.4113 -17.4113 -17.4113 -17.4086 -17.4086 -17.4086 -17.4086 -17.3951 -17.3951 -17.3951 -17.3951 -17.3942 -17.3942 -17.3942 -17.3942 -17.3923 -17.3923 -17.3923 -17.3923 -17.3320 -17.3320 -17.3320 -17.3320 -17.3147 -17.3147 -17.3147 -17.3147 -15.3362 -15.3362 -15.3362 -15.3362 -14.9830 -14.9830 -14.9830 -14.9830 -14.9564 -14.9564 -14.9564 -14.9564 -14.6353 -14.6353 -14.6353 -14.6353 -14.6298 -14.6298 -14.6298 -14.6298 -14.6183 -14.6183 -14.6183 -14.6183 -14.6010 -14.6010 -14.6010 -14.6010 -14.5925 -14.5925 -14.5925 -14.5925 -14.5839 -14.5839 -14.5839 -14.5839 -14.5701 -14.5701 -14.5701 -14.5701 -14.5677 -14.5677 -14.5677 -14.5677 -14.5580 -14.5580 -14.5580 -14.5580 -14.5437 -14.5437 -14.5437 -14.5437 -14.5334 -14.5334 -14.5334 -14.5334 -14.5329 -14.5329 -14.5329 -14.5329 -13.6489 -13.6489 -13.6489 -13.6489 -13.6250 -13.6250 -13.6250 -13.6250 -13.6084 -13.6084 -13.6084 -13.6084 -13.5918 -13.5918 -13.5918 -13.5918 -13.5854 -13.5854 -13.5854 -13.5854 -13.5793 -13.5793 -13.5793 -13.5793 -13.5703 -13.5703 -13.5703 -13.5703 -13.5468 -13.5468 -13.5468 -13.5468 -13.5338 -13.5338 -13.5338 -13.5338 -13.5194 -13.5194 -13.5194 -13.5194 -13.5149 -13.5149 -13.5149 -13.5149 -13.5008 -13.5008 -13.5008 -13.5008 -13.4859 -13.4859 -13.4859 -13.4859 -13.4720 -13.4720 -13.4720 -13.4720 -13.4716 -13.4716 -13.4716 -13.4716 -13.4665 -13.4665 -13.4665 -13.4665 -13.4552 -13.4552 -13.4552 -13.4552 -13.4527 -13.4527 -13.4527 -13.4527 -1.7580 -1.7580 -1.7580 -1.7580 -0.9819 -0.9819 -0.9819 -0.9819 -0.9736 -0.9736 -0.9736 -0.9736 0.8204 0.8204 0.8204 0.8204 0.8307 0.8307 0.8307 0.8307 1.8416 1.8416 1.8416 1.8416 3.9473 3.9473 3.9473 3.9473 4.8588 4.8588 4.8588 4.8588 5.5356 5.5356 5.5356 5.5356 5.5375 5.5375 5.5375 5.5375 5.6804 5.6804 5.6804 5.6804 6.0719 6.0719 6.0719 6.0719 6.1581 6.1581 6.1581 6.1581 6.6965 6.6965 6.6965 6.6965 6.8547 6.8547 6.8547 6.8547 7.4810 7.4810 7.4810 7.4810 7.5153 7.5153 7.5153 7.5153 8.1386 8.1386 8.1386 8.1386 8.2234 8.2234 8.2234 8.2234 8.2535 8.2535 8.2535 8.2535 8.7217 8.7217 8.7217 8.7217 9.1888 9.1888 9.1888 9.1888 9.6442 9.6442 9.6442 9.6442 9.6563 9.6563 9.6563 9.6563 10.5081 10.5081 10.5081 10.5081 11.1477 11.1477 11.1477 11.1477 11.1778 11.1778 11.1778 11.1778 11.4128 11.4128 11.4128 11.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 0.3849-0.0000 ( 39025 PWs) bands (ev): -45.5356 -45.5356 -45.5354 -45.5354 -45.5353 -45.5353 -45.5351 -45.5351 -45.5349 -45.5349 -45.5348 -45.5348 -45.4490 -45.4490 -45.4490 -45.4490 -34.0360 -34.0360 -34.0202 -34.0202 -17.5855 -17.5855 -17.5850 -17.5850 -17.5837 -17.5837 -17.5819 -17.5819 -17.5803 -17.5803 -17.5789 -17.5789 -17.5034 -17.5034 -17.5032 -17.5032 -17.4156 -17.4156 -17.4140 -17.4140 -17.4125 -17.4125 -17.4111 -17.4111 -17.4088 -17.4088 -17.4072 -17.4072 -17.3974 -17.3974 -17.3962 -17.3962 -17.3953 -17.3953 -17.3919 -17.3919 -17.3913 -17.3913 -17.3901 -17.3901 -17.3321 -17.3321 -17.3320 -17.3320 -17.3147 -17.3147 -17.3147 -17.3147 -15.3745 -15.3745 -15.3128 -15.3128 -15.0344 -15.0344 -14.9665 -14.9665 -14.9466 -14.9466 -14.9137 -14.9137 -14.6425 -14.6425 -14.6336 -14.6336 -14.6304 -14.6304 -14.6245 -14.6245 -14.6237 -14.6237 -14.6111 -14.6111 -14.6086 -14.6086 -14.6052 -14.6052 -14.6026 -14.6026 -14.5909 -14.5909 -14.5836 -14.5836 -14.5726 -14.5726 -14.5716 -14.5716 -14.5691 -14.5691 -14.5665 -14.5665 -14.5658 -14.5658 -14.5592 -14.5592 -14.5564 -14.5564 -14.5515 -14.5515 -14.5508 -14.5508 -14.5390 -14.5390 -14.5314 -14.5314 -14.5303 -14.5303 -14.5219 -14.5219 -13.6505 -13.6505 -13.6457 -13.6457 -13.6352 -13.6352 -13.6161 -13.6161 -13.6127 -13.6127 -13.6122 -13.6122 -13.5956 -13.5956 -13.5923 -13.5923 -13.5910 -13.5910 -13.5885 -13.5885 -13.5761 -13.5761 -13.5712 -13.5712 -13.5641 -13.5641 -13.5617 -13.5617 -13.5593 -13.5593 -13.5454 -13.5454 -13.5392 -13.5392 -13.5347 -13.5347 -13.5322 -13.5322 -13.5248 -13.5248 -13.5118 -13.5118 -13.5103 -13.5103 -13.5042 -13.5042 -13.5038 -13.5038 -13.4905 -13.4905 -13.4881 -13.4881 -13.4819 -13.4819 -13.4701 -13.4701 -13.4639 -13.4639 -13.4613 -13.4613 -13.4606 -13.4606 -13.4582 -13.4582 -13.4518 -13.4518 -13.4483 -13.4483 -13.4480 -13.4480 -13.4476 -13.4476 -2.3540 -2.3540 -1.6544 -1.6544 -1.5515 -1.5515 -0.3995 -0.3995 -0.3001 -0.3001 -0.1347 -0.1347 0.1915 0.1915 0.2609 0.2609 0.8081 0.8081 1.8994 1.8994 2.0446 2.0446 3.5164 3.5164 3.5231 3.5231 3.7215 3.7215 3.7691 3.7691 3.8699 3.8699 4.0680 4.0680 4.5922 4.5922 4.9783 4.9783 5.0083 5.0083 5.1649 5.1649 5.4707 5.4707 5.5402 5.5402 5.6249 5.6249 5.8830 5.8830 6.1791 6.1791 6.2301 6.2301 6.5593 6.5593 6.7001 6.7001 6.9185 6.9185 7.4809 7.4809 7.5373 7.5373 7.8563 7.8563 8.2954 8.2954 8.5643 8.5643 8.7858 8.7858 8.8351 8.8351 9.1646 9.1646 9.3236 9.3236 9.5467 9.5467 9.5721 9.5721 9.7944 9.7944 10.0062 10.0062 10.0429 10.0429 10.1597 10.1597 10.2150 10.2150 10.3145 10.3145 10.3318 10.3318 10.6969 10.6969 10.7320 10.7320 10.8214 10.8214 10.9093 10.9093 11.0734 11.0734 11.0990 11.0990 11.1530 11.1530 11.4853 11.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 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 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 0.3849 0.3520 ( 39012 PWs) bands (ev): -45.5355 -45.5355 -45.5354 -45.5354 -45.5352 -45.5352 -45.5351 -45.5351 -45.5349 -45.5349 -45.5349 -45.5349 -45.4490 -45.4490 -45.4490 -45.4490 -34.0337 -34.0337 -34.0225 -34.0225 -17.5850 -17.5850 -17.5846 -17.5846 -17.5835 -17.5835 -17.5824 -17.5824 -17.5805 -17.5805 -17.5794 -17.5794 -17.5034 -17.5034 -17.5033 -17.5033 -17.4151 -17.4151 -17.4139 -17.4139 -17.4122 -17.4122 -17.4113 -17.4113 -17.4087 -17.4087 -17.4074 -17.4074 -17.3967 -17.3967 -17.3957 -17.3957 -17.3948 -17.3948 -17.3927 -17.3927 -17.3919 -17.3919 -17.3908 -17.3908 -17.3321 -17.3321 -17.3320 -17.3320 -17.3147 -17.3147 -17.3147 -17.3147 -15.3616 -15.3616 -15.3183 -15.3183 -15.0213 -15.0213 -14.9635 -14.9635 -14.9494 -14.9494 -14.9357 -14.9357 -14.6405 -14.6405 -14.6324 -14.6324 -14.6288 -14.6288 -14.6267 -14.6267 -14.6263 -14.6263 -14.6106 -14.6106 -14.6046 -14.6046 -14.6022 -14.6022 -14.6020 -14.6020 -14.5922 -14.5922 -14.5807 -14.5807 -14.5778 -14.5778 -14.5733 -14.5733 -14.5707 -14.5707 -14.5665 -14.5665 -14.5629 -14.5629 -14.5619 -14.5619 -14.5565 -14.5565 -14.5492 -14.5492 -14.5436 -14.5436 -14.5402 -14.5402 -14.5325 -14.5325 -14.5311 -14.5311 -14.5251 -14.5251 -13.6503 -13.6503 -13.6467 -13.6467 -13.6323 -13.6323 -13.6165 -13.6165 -13.6139 -13.6139 -13.6089 -13.6089 -13.5949 -13.5949 -13.5924 -13.5924 -13.5878 -13.5878 -13.5871 -13.5871 -13.5790 -13.5790 -13.5718 -13.5718 -13.5681 -13.5681 -13.5668 -13.5668 -13.5547 -13.5547 -13.5444 -13.5444 -13.5350 -13.5350 -13.5330 -13.5330 -13.5278 -13.5278 -13.5220 -13.5220 -13.5193 -13.5193 -13.5078 -13.5078 -13.5038 -13.5038 -13.4995 -13.4995 -13.4873 -13.4873 -13.4857 -13.4857 -13.4845 -13.4845 -13.4703 -13.4703 -13.4677 -13.4677 -13.4672 -13.4672 -13.4622 -13.4622 -13.4543 -13.4543 -13.4541 -13.4541 -13.4537 -13.4537 -13.4515 -13.4515 -13.4512 -13.4512 -2.1837 -2.1837 -1.5073 -1.5073 -1.4067 -1.4067 -0.9521 -0.9521 -0.5510 -0.5510 -0.4474 -0.4474 0.2904 0.2904 0.4325 0.4325 1.3099 1.3099 1.4462 1.4462 1.6041 1.6041 2.9226 2.9226 3.7850 3.7850 3.9495 3.9495 4.3106 4.3106 4.3919 4.3919 4.6051 4.6051 4.8114 4.8114 5.0683 5.0683 5.1111 5.1111 5.4055 5.4055 5.4158 5.4158 5.7010 5.7010 5.8821 5.8821 6.0259 6.0259 6.0891 6.0891 6.3664 6.3664 6.4145 6.4145 6.8022 6.8022 6.9924 6.9924 7.1160 7.1160 7.7642 7.7642 7.8961 7.8961 8.2392 8.2392 8.4199 8.4199 8.6341 8.6341 8.8195 8.8195 8.9596 8.9596 9.0459 9.0459 9.2245 9.2245 9.3114 9.3114 9.3749 9.3749 9.4498 9.4498 9.7460 9.7460 9.9969 9.9969 10.1531 10.1531 10.2802 10.2802 10.3876 10.3876 10.5601 10.5601 10.6296 10.6296 10.7456 10.7456 10.8079 10.8079 10.9096 10.9096 11.0204 11.0204 11.2516 11.2516 11.3371 11.3371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9831 0.0065 0.0065 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 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 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 0.3849-0.7039 ( 39002 PWs) bands (ev): -45.5354 -45.5354 -45.5354 -45.5354 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.4490 -45.4490 -45.4490 -45.4490 -34.0281 -34.0281 -34.0281 -34.0281 -17.5840 -17.5840 -17.5840 -17.5840 -17.5834 -17.5834 -17.5834 -17.5834 -17.5802 -17.5802 -17.5802 -17.5802 -17.5033 -17.5033 -17.5033 -17.5033 -17.4141 -17.4141 -17.4141 -17.4141 -17.4118 -17.4118 -17.4118 -17.4118 -17.4081 -17.4081 -17.4081 -17.4081 -17.3951 -17.3951 -17.3951 -17.3951 -17.3942 -17.3942 -17.3942 -17.3942 -17.3923 -17.3923 -17.3923 -17.3923 -17.3321 -17.3321 -17.3321 -17.3321 -17.3147 -17.3147 -17.3147 -17.3147 -15.3362 -15.3362 -15.3362 -15.3362 -14.9830 -14.9830 -14.9830 -14.9830 -14.9564 -14.9564 -14.9564 -14.9564 -14.6355 -14.6355 -14.6355 -14.6355 -14.6297 -14.6297 -14.6297 -14.6297 -14.6183 -14.6183 -14.6183 -14.6183 -14.6012 -14.6012 -14.6012 -14.6012 -14.5925 -14.5925 -14.5925 -14.5925 -14.5840 -14.5840 -14.5840 -14.5840 -14.5700 -14.5700 -14.5700 -14.5700 -14.5678 -14.5678 -14.5678 -14.5678 -14.5580 -14.5580 -14.5580 -14.5580 -14.5437 -14.5437 -14.5437 -14.5437 -14.5334 -14.5334 -14.5334 -14.5334 -14.5328 -14.5328 -14.5328 -14.5328 -13.6488 -13.6488 -13.6488 -13.6488 -13.6250 -13.6250 -13.6250 -13.6250 -13.6085 -13.6085 -13.6085 -13.6085 -13.5918 -13.5918 -13.5918 -13.5918 -13.5856 -13.5856 -13.5856 -13.5856 -13.5794 -13.5794 -13.5794 -13.5794 -13.5702 -13.5702 -13.5702 -13.5702 -13.5469 -13.5469 -13.5469 -13.5469 -13.5337 -13.5337 -13.5337 -13.5337 -13.5194 -13.5194 -13.5194 -13.5194 -13.5149 -13.5149 -13.5149 -13.5149 -13.5008 -13.5008 -13.5008 -13.5008 -13.4863 -13.4863 -13.4863 -13.4863 -13.4719 -13.4719 -13.4719 -13.4719 -13.4715 -13.4715 -13.4715 -13.4715 -13.4665 -13.4665 -13.4665 -13.4665 -13.4553 -13.4553 -13.4553 -13.4553 -13.4528 -13.4528 -13.4528 -13.4528 -1.6898 -1.6898 -1.6898 -1.6898 -1.0923 -1.0923 -1.0923 -1.0923 -0.9976 -0.9976 -0.9976 -0.9976 0.7479 0.7479 0.7479 0.7479 0.9135 0.9135 0.9135 0.9135 2.0781 2.0781 2.0781 2.0781 4.3022 4.3022 4.3022 4.3022 4.4312 4.4312 4.4312 4.4312 5.0716 5.0716 5.0716 5.0716 5.5140 5.5140 5.5140 5.5140 5.6741 5.6741 5.6741 5.6741 5.8982 5.8982 5.8982 5.8982 6.2296 6.2296 6.2296 6.2296 6.3027 6.3027 6.3027 6.3027 6.6802 6.6802 6.6802 6.6802 7.4498 7.4498 7.4498 7.4498 8.0591 8.0591 8.0591 8.0591 8.1998 8.1998 8.1998 8.1998 8.4471 8.4471 8.4471 8.4471 8.8430 8.8430 8.8430 8.8430 9.2271 9.2271 9.2271 9.2271 9.4358 9.4358 9.4358 9.4358 9.8471 9.8471 9.8471 9.8471 10.0237 10.0237 10.0237 10.0237 10.4064 10.4064 10.4064 10.4064 10.5617 10.5617 10.5617 10.5617 10.9395 10.9395 10.9395 10.9395 11.1841 11.1841 11.1841 11.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 = 0.3333 0.5774-0.0000 ( 39015 PWs) bands (ev): -45.5355 -45.5355 -45.5355 -45.5355 -45.5353 -45.5353 -45.5350 -45.5350 -45.5350 -45.5350 -45.5348 -45.5348 -45.4490 -45.4490 -45.4490 -45.4490 -34.0360 -34.0360 -34.0202 -34.0202 -17.5854 -17.5854 -17.5848 -17.5848 -17.5843 -17.5843 -17.5819 -17.5819 -17.5795 -17.5795 -17.5794 -17.5794 -17.5033 -17.5033 -17.5033 -17.5033 -17.4152 -17.4152 -17.4146 -17.4146 -17.4128 -17.4128 -17.4112 -17.4112 -17.4078 -17.4078 -17.4077 -17.4077 -17.3969 -17.3969 -17.3965 -17.3965 -17.3955 -17.3955 -17.3919 -17.3919 -17.3906 -17.3906 -17.3906 -17.3906 -17.3321 -17.3321 -17.3321 -17.3321 -17.3147 -17.3147 -17.3147 -17.3147 -15.3745 -15.3745 -15.3128 -15.3128 -15.0344 -15.0344 -14.9665 -14.9665 -14.9465 -14.9465 -14.9137 -14.9137 -14.6425 -14.6425 -14.6335 -14.6335 -14.6304 -14.6304 -14.6245 -14.6245 -14.6236 -14.6236 -14.6111 -14.6111 -14.6087 -14.6087 -14.6052 -14.6052 -14.6026 -14.6026 -14.5909 -14.5909 -14.5835 -14.5835 -14.5726 -14.5726 -14.5717 -14.5717 -14.5690 -14.5690 -14.5664 -14.5664 -14.5658 -14.5658 -14.5593 -14.5593 -14.5564 -14.5564 -14.5516 -14.5516 -14.5508 -14.5508 -14.5389 -14.5389 -14.5312 -14.5312 -14.5303 -14.5303 -14.5220 -14.5220 -13.6505 -13.6505 -13.6456 -13.6456 -13.6353 -13.6353 -13.6162 -13.6162 -13.6126 -13.6126 -13.6122 -13.6122 -13.5957 -13.5957 -13.5922 -13.5922 -13.5911 -13.5911 -13.5885 -13.5885 -13.5762 -13.5762 -13.5710 -13.5710 -13.5640 -13.5640 -13.5615 -13.5615 -13.5593 -13.5593 -13.5453 -13.5453 -13.5392 -13.5392 -13.5347 -13.5347 -13.5321 -13.5321 -13.5249 -13.5249 -13.5118 -13.5118 -13.5101 -13.5101 -13.5043 -13.5043 -13.5038 -13.5038 -13.4906 -13.4906 -13.4882 -13.4882 -13.4820 -13.4820 -13.4700 -13.4700 -13.4639 -13.4639 -13.4612 -13.4612 -13.4605 -13.4605 -13.4583 -13.4583 -13.4519 -13.4519 -13.4483 -13.4483 -13.4481 -13.4481 -13.4476 -13.4476 -2.3095 -2.3095 -1.6541 -1.6541 -1.6484 -1.6484 -0.3694 -0.3694 -0.2120 -0.2120 -0.2058 -0.2058 0.1874 0.1874 0.2041 0.2041 0.9023 0.9023 1.9756 1.9756 1.9864 1.9864 3.4939 3.4939 3.6490 3.6490 3.8584 3.8584 3.8770 3.8770 3.9564 3.9564 4.2085 4.2085 4.4241 4.4241 4.4581 4.4581 5.0185 5.0185 5.0953 5.0953 5.2885 5.2885 5.3778 5.3778 5.4899 5.4899 6.0050 6.0050 6.0124 6.0124 6.1793 6.1793 6.3645 6.3645 6.9401 6.9401 7.1330 7.1330 7.4877 7.4877 7.6673 7.6673 8.1775 8.1775 8.4891 8.4891 8.7080 8.7080 8.7413 8.7413 9.3008 9.3008 9.3107 9.3107 9.3213 9.3213 9.3595 9.3595 9.4955 9.4955 10.0179 10.0179 10.0995 10.0995 10.1139 10.1139 10.1547 10.1547 10.2277 10.2277 10.3410 10.3410 10.3727 10.3727 10.4479 10.4479 10.4884 10.4884 10.5115 10.5115 10.5639 10.5639 11.2212 11.2212 11.3448 11.3448 11.3960 11.3960 11.4634 11.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0019 0.0019 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 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 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 = 0.3333 0.5774 0.3520 ( 39012 PWs) bands (ev): -45.5355 -45.5355 -45.5355 -45.5355 -45.5352 -45.5352 -45.5350 -45.5350 -45.5350 -45.5350 -45.5349 -45.5349 -45.4490 -45.4490 -45.4490 -45.4490 -34.0337 -34.0337 -34.0225 -34.0225 -17.5849 -17.5849 -17.5845 -17.5845 -17.5839 -17.5839 -17.5824 -17.5824 -17.5798 -17.5798 -17.5797 -17.5797 -17.5033 -17.5033 -17.5033 -17.5033 -17.4149 -17.4149 -17.4142 -17.4142 -17.4125 -17.4125 -17.4114 -17.4114 -17.4081 -17.4081 -17.4075 -17.4075 -17.3964 -17.3964 -17.3959 -17.3959 -17.3950 -17.3950 -17.3927 -17.3927 -17.3913 -17.3913 -17.3913 -17.3913 -17.3321 -17.3321 -17.3320 -17.3320 -17.3147 -17.3147 -17.3147 -17.3147 -15.3616 -15.3616 -15.3183 -15.3183 -15.0213 -15.0213 -14.9635 -14.9635 -14.9494 -14.9494 -14.9357 -14.9357 -14.6406 -14.6406 -14.6324 -14.6324 -14.6288 -14.6288 -14.6267 -14.6267 -14.6263 -14.6263 -14.6106 -14.6106 -14.6047 -14.6047 -14.6022 -14.6022 -14.6020 -14.6020 -14.5922 -14.5922 -14.5806 -14.5806 -14.5777 -14.5777 -14.5733 -14.5733 -14.5707 -14.5707 -14.5665 -14.5665 -14.5629 -14.5629 -14.5619 -14.5619 -14.5565 -14.5565 -14.5492 -14.5492 -14.5436 -14.5436 -14.5402 -14.5402 -14.5324 -14.5324 -14.5311 -14.5311 -14.5252 -14.5252 -13.6503 -13.6503 -13.6466 -13.6466 -13.6323 -13.6323 -13.6165 -13.6165 -13.6140 -13.6140 -13.6089 -13.6089 -13.5949 -13.5949 -13.5925 -13.5925 -13.5879 -13.5879 -13.5871 -13.5871 -13.5791 -13.5791 -13.5717 -13.5717 -13.5680 -13.5680 -13.5668 -13.5668 -13.5547 -13.5547 -13.5444 -13.5444 -13.5348 -13.5348 -13.5330 -13.5330 -13.5279 -13.5279 -13.5220 -13.5220 -13.5192 -13.5192 -13.5078 -13.5078 -13.5038 -13.5038 -13.4996 -13.4996 -13.4874 -13.4874 -13.4858 -13.4858 -13.4847 -13.4847 -13.4703 -13.4703 -13.4677 -13.4677 -13.4672 -13.4672 -13.4621 -13.4621 -13.4543 -13.4543 -13.4542 -13.4542 -13.4537 -13.4537 -13.4516 -13.4516 -13.4511 -13.4511 -2.1397 -2.1397 -1.5071 -1.5071 -1.5010 -1.5010 -0.9125 -0.9125 -0.5248 -0.5248 -0.5168 -0.5168 0.3501 0.3501 0.3625 0.3625 1.4137 1.4137 1.5293 1.5293 1.5403 1.5403 3.0575 3.0575 3.6904 3.6904 4.4150 4.4150 4.4565 4.4565 4.4643 4.4643 4.5134 4.5134 4.5901 4.5901 4.6103 4.6103 4.8623 4.8623 5.4815 5.4815 5.6019 5.6019 5.7091 5.7091 5.7371 5.7371 5.7767 5.7767 5.8420 5.8420 5.9137 5.9137 6.4241 6.4241 6.7088 6.7088 7.0319 7.0319 7.7023 7.7023 7.8779 7.8779 8.4250 8.4250 8.4681 8.4681 8.4912 8.4912 8.7049 8.7049 9.0131 9.0131 9.0430 9.0430 9.1574 9.1574 9.1583 9.1583 9.1991 9.1991 9.7783 9.7783 9.7847 9.7847 9.9066 9.9066 10.0140 10.0140 10.0631 10.0631 10.3000 10.3000 10.3747 10.3747 10.3829 10.3829 10.4286 10.4286 10.5839 10.5839 10.5875 10.5875 10.7300 10.7300 10.9771 10.9771 10.9782 10.9782 11.1142 11.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7598 0.7598 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 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 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 = 0.3333 0.5774-0.7039 ( 39024 PWs) bands (ev): -45.5354 -45.5354 -45.5354 -45.5354 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.5351 -45.4490 -45.4490 -45.4490 -45.4490 -34.0281 -34.0281 -34.0281 -34.0281 -17.5841 -17.5841 -17.5840 -17.5840 -17.5835 -17.5835 -17.5833 -17.5833 -17.5802 -17.5802 -17.5801 -17.5801 -17.5033 -17.5033 -17.5033 -17.5033 -17.4146 -17.4146 -17.4137 -17.4137 -17.4123 -17.4123 -17.4117 -17.4117 -17.4080 -17.4080 -17.4077 -17.4077 -17.3951 -17.3951 -17.3950 -17.3950 -17.3943 -17.3943 -17.3941 -17.3941 -17.3924 -17.3924 -17.3923 -17.3923 -17.3321 -17.3321 -17.3320 -17.3320 -17.3147 -17.3147 -17.3147 -17.3147 -15.3362 -15.3362 -15.3362 -15.3362 -14.9830 -14.9830 -14.9830 -14.9830 -14.9564 -14.9564 -14.9564 -14.9564 -14.6355 -14.6355 -14.6354 -14.6354 -14.6298 -14.6298 -14.6297 -14.6297 -14.6184 -14.6184 -14.6183 -14.6183 -14.6013 -14.6013 -14.6012 -14.6012 -14.5925 -14.5925 -14.5924 -14.5924 -14.5841 -14.5841 -14.5841 -14.5841 -14.5702 -14.5702 -14.5697 -14.5697 -14.5679 -14.5679 -14.5677 -14.5677 -14.5582 -14.5582 -14.5578 -14.5578 -14.5437 -14.5437 -14.5437 -14.5437 -14.5336 -14.5336 -14.5334 -14.5334 -14.5329 -14.5329 -14.5327 -14.5327 -13.6489 -13.6489 -13.6488 -13.6488 -13.6250 -13.6250 -13.6249 -13.6249 -13.6085 -13.6085 -13.6085 -13.6085 -13.5918 -13.5918 -13.5918 -13.5918 -13.5859 -13.5859 -13.5854 -13.5854 -13.5795 -13.5795 -13.5794 -13.5794 -13.5704 -13.5704 -13.5700 -13.5700 -13.5469 -13.5469 -13.5468 -13.5468 -13.5337 -13.5337 -13.5336 -13.5336 -13.5196 -13.5196 -13.5192 -13.5192 -13.5149 -13.5149 -13.5148 -13.5148 -13.5008 -13.5008 -13.5007 -13.5007 -13.4867 -13.4867 -13.4862 -13.4862 -13.4720 -13.4720 -13.4717 -13.4717 -13.4715 -13.4715 -13.4715 -13.4715 -13.4665 -13.4665 -13.4664 -13.4664 -13.4554 -13.4554 -13.4554 -13.4554 -13.4530 -13.4530 -13.4526 -13.4526 -1.6472 -1.6472 -1.6470 -1.6470 -1.1341 -1.1341 -1.1276 -1.1276 -1.0413 -1.0413 -1.0335 -1.0335 0.7798 0.7798 0.7884 0.7884 0.8839 0.8839 0.8974 0.8974 2.2009 2.2009 2.2015 2.2015 4.1747 4.1747 4.1958 4.1958 4.7954 4.7954 4.8266 4.8266 4.9927 4.9927 5.0258 5.0258 5.0723 5.0723 5.1163 5.1163 5.5522 5.5522 5.7496 5.7496 5.7712 5.7712 5.8652 5.8652 5.9557 5.9557 5.9733 5.9733 6.3157 6.3157 6.3883 6.3883 6.4384 6.4384 6.4681 6.4681 7.8660 7.8660 7.9496 7.9496 8.2400 8.2400 8.2456 8.2456 8.2563 8.2563 8.3208 8.3208 8.4518 8.4518 8.5555 8.5555 9.2938 9.2938 9.3337 9.3337 9.5100 9.5100 9.5465 9.5465 9.5803 9.5803 9.5965 9.5965 9.6536 9.6536 9.6643 9.6643 10.0411 10.0411 10.0896 10.0896 10.1408 10.1408 10.2039 10.2039 10.5517 10.5517 10.5530 10.5530 10.5914 10.5914 10.6936 10.6936 11.2708 11.2708 11.2928 11.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 7.0476 ev ! total energy = -2884.35043655 Ry Harris-Foulkes estimate = -2884.35043655 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1534.51554385 Ry hartree contribution = 893.78280822 Ry xc contribution = -719.76630265 Ry ewald contribution = -1523.85111330 Ry smearing contrib. (-TS) = -0.00028497 Ry convergence has been achieved in 9 iterations Writing output data file Na4CaSn6.save init_run : 19.58s CPU 14.55s WALL ( 1 calls) electrons : 751.68s CPU 594.48s WALL ( 1 calls) Called by init_run: wfcinit : 16.36s CPU 12.16s WALL ( 1 calls) potinit : 0.36s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 589.07s CPU 508.42s WALL ( 10 calls) sum_band : 150.03s CPU 78.54s WALL ( 10 calls) v_of_rho : 0.68s CPU 0.36s WALL ( 10 calls) v_h : 0.04s CPU 0.03s WALL ( 10 calls) v_xc : 0.64s CPU 0.33s WALL ( 10 calls) newd : 12.06s CPU 7.26s WALL ( 10 calls) mix_rho : 0.45s CPU 0.24s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.40s CPU 1.28s WALL ( 189 calls) cegterg : 557.34s CPU 491.71s WALL ( 90 calls) Called by sum_band: sum_band:bec : 6.50s CPU 3.32s WALL ( 90 calls) addusdens : 8.44s CPU 5.74s WALL ( 10 calls) Called by *egterg: h_psi : 273.31s CPU 204.06s WALL ( 582 calls) s_psi : 37.24s CPU 37.15s WALL ( 582 calls) g_psi : 0.98s CPU 0.95s WALL ( 483 calls) cdiaghg : 140.64s CPU 142.89s WALL ( 564 calls) cegterg:over : 42.34s CPU 42.30s WALL ( 483 calls) cegterg:upda : 34.82s CPU 37.50s WALL ( 483 calls) cegterg:last : 14.63s CPU 14.66s WALL ( 90 calls) cdiaghg:chol : 9.80s CPU 9.97s WALL ( 564 calls) cdiaghg:inve : 7.60s CPU 7.75s WALL ( 564 calls) cdiaghg:para : 15.74s CPU 15.77s WALL ( 1128 calls) Called by h_psi: h_psi:vloc : 202.65s CPU 133.72s WALL ( 582 calls) h_psi:vnl : 68.22s CPU 68.34s WALL ( 582 calls) add_vuspsi : 34.72s CPU 34.88s WALL ( 582 calls) General routines calbec : 68.43s CPU 51.25s WALL ( 672 calls) fft : 1.70s CPU 0.91s WALL ( 304 calls) ffts : 0.49s CPU 0.25s WALL ( 80 calls) fftw : 255.75s CPU 154.15s WALL ( 369704 calls) interpolate : 0.93s CPU 0.49s WALL ( 80 calls) Parallel routines fft_scatter : 77.00s CPU 59.84s WALL ( 370088 calls) PWSCF : 13m 7.65s CPU 10m33.73s WALL This run was terminated on: 19:22:36 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=