Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 9:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 109 79 22 2190 1339 205 Max 111 80 24 2192 1353 207 Sum 7909 5713 1641 157753 96993 14837 bravais-lattice index = 14 lattice parameter (alat) = 19.3319 a.u. unit-cell volume = 2156.1282 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 19.331897 celldm(2)= 1.000000 celldm(3)= 0.298436 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 0.298436 ) 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 3.350802 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Hf 12.00 178.49000 Hf( 1.00) In 13.00 114.81800 In( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4786861), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.9573721), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.4360582), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.4786861), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.9573721), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 1.4360582), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.4786861), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.9573721), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 1.4360582), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 157753 G-vectors FFT dimensions: ( 108, 108, 30) Smooth grid: 96993 G-vectors FFT dimensions: ( 90, 90, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 338, 212) NL pseudopotentials 1.23 Mb ( 169, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2191) G-vector shells 0.01 Mb ( 1099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 338, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.08 Mb ( 476, 2, 212) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 175.96568, renormalised to 176.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 38.9 secs total energy = -1871.74718274 Ry Harris-Foulkes estimate = -1872.59260874 Ry estimated scf accuracy < 1.11722219 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 4.4 total cpu time spent up to now is 65.4 secs total energy = -1871.01433917 Ry Harris-Foulkes estimate = -1873.69095838 Ry estimated scf accuracy < 9.27519178 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.9 total cpu time spent up to now is 90.6 secs total energy = -1872.12618680 Ry Harris-Foulkes estimate = -1872.48442629 Ry estimated scf accuracy < 1.44620747 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 3.8 total cpu time spent up to now is 108.5 secs total energy = -1872.33588664 Ry Harris-Foulkes estimate = -1872.38295158 Ry estimated scf accuracy < 0.19997337 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.6 total cpu time spent up to now is 124.5 secs total energy = -1872.35211530 Ry Harris-Foulkes estimate = -1872.35563116 Ry estimated scf accuracy < 0.01465486 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-06, avg # of iterations = 8.2 total cpu time spent up to now is 149.8 secs total energy = -1872.35395514 Ry Harris-Foulkes estimate = -1872.35424787 Ry estimated scf accuracy < 0.00127053 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 2.8 total cpu time spent up to now is 165.8 secs total energy = -1872.35412236 Ry Harris-Foulkes estimate = -1872.35412851 Ry estimated scf accuracy < 0.00001712 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-09, avg # of iterations = 4.2 total cpu time spent up to now is 189.1 secs total energy = -1872.35413140 Ry Harris-Foulkes estimate = -1872.35413168 Ry estimated scf accuracy < 0.00000107 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 208.7 secs total energy = -1872.35413160 Ry Harris-Foulkes estimate = -1872.35413166 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 3.2 total cpu time spent up to now is 228.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12173 PWs) bands (ev): -48.8439 -48.8439 -48.8439 -48.8439 -48.6892 -48.6892 -48.6892 -48.6892 -48.6846 -48.6846 -48.6846 -48.6846 -23.1520 -23.1520 -23.1519 -23.1519 -22.9760 -22.9760 -22.9756 -22.9756 -22.9463 -22.9463 -22.9449 -22.9449 -15.6762 -15.6762 -15.6748 -15.6748 -15.4192 -15.4192 -15.4168 -15.4168 -15.4080 -15.4080 -15.4017 -15.4017 -15.1954 -15.1954 -15.1946 -15.1946 -15.0498 -15.0498 -15.0492 -15.0492 -14.8994 -14.8994 -14.8984 -14.8984 -2.0679 -2.0679 -2.0495 -2.0495 -2.0392 -2.0392 -2.0298 -2.0298 -2.0260 -2.0260 -2.0137 -2.0137 -2.0126 -2.0126 -1.9911 -1.9911 -1.9600 -1.9600 -1.9261 -1.9261 -1.9112 -1.9112 -1.9069 -1.9069 -1.8792 -1.8792 -1.8736 -1.8736 -1.8652 -1.8652 -1.8634 -1.8634 -1.1707 -1.1707 -1.1595 -1.1595 -1.1534 -1.1534 -1.1462 -1.1462 -1.1461 -1.1461 -1.1401 -1.1401 -1.1389 -1.1389 -1.1301 -1.1301 -1.1025 -1.1025 -1.0953 -1.0953 -1.0892 -1.0892 -1.0666 -1.0666 -1.0505 -1.0505 -1.0484 -1.0484 -1.0371 -1.0371 -1.0169 -1.0169 -0.9385 -0.9385 -0.9296 -0.9296 -0.9248 -0.9248 -0.9205 -0.9205 -0.9199 -0.9199 -0.8936 -0.8936 -0.8728 -0.8728 -0.8719 -0.8719 3.6788 3.6788 5.1124 5.1124 5.1225 5.1225 5.1853 5.1853 6.1354 6.1354 6.5419 6.5419 6.5922 6.5922 7.2246 7.2246 7.9784 7.9784 8.1912 8.1912 10.1111 10.1111 10.1483 10.1483 10.3405 10.3405 10.7848 10.7848 10.8621 10.8621 11.0690 11.0690 11.0860 11.0860 11.0971 11.0971 11.1159 11.1159 12.2026 12.2026 12.2419 12.2419 12.2580 12.2580 12.9446 12.9446 13.2744 13.2744 13.2914 13.2914 13.8581 13.8581 13.9667 13.9667 14.2088 14.2088 14.3584 14.3584 14.7485 14.7485 14.7805 14.7805 15.0961 15.0961 15.1324 15.1324 15.1401 15.1401 15.1582 15.1582 16.2095 16.2095 16.2540 16.2540 16.2769 16.2769 16.4451 16.4451 16.6272 16.6272 16.7051 16.7051 16.8971 16.8971 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4787 ( 12121 PWs) bands (ev): -48.8369 -48.8369 -48.8369 -48.8369 -48.6830 -48.6830 -48.6830 -48.6830 -48.6792 -48.6792 -48.6792 -48.6792 -23.1632 -23.1632 -23.1630 -23.1630 -22.9930 -22.9930 -22.9927 -22.9927 -22.9679 -22.9679 -22.9669 -22.9669 -15.6535 -15.6535 -15.6519 -15.6519 -15.4699 -15.4699 -15.4674 -15.4674 -15.3798 -15.3798 -15.3757 -15.3757 -15.2503 -15.2503 -15.2502 -15.2502 -15.1334 -15.1334 -15.1333 -15.1333 -14.9859 -14.9859 -14.9858 -14.9858 -2.0117 -2.0117 -2.0060 -2.0060 -1.9860 -1.9860 -1.9859 -1.9859 -1.9809 -1.9809 -1.9807 -1.9807 -1.9666 -1.9666 -1.9590 -1.9590 -1.9384 -1.9384 -1.9196 -1.9196 -1.9083 -1.9083 -1.9015 -1.9015 -1.8842 -1.8842 -1.8730 -1.8730 -1.8716 -1.8716 -1.8645 -1.8645 -1.1713 -1.1713 -1.1532 -1.1532 -1.1467 -1.1467 -1.1417 -1.1417 -1.1414 -1.1414 -1.1344 -1.1344 -1.1275 -1.1275 -1.1218 -1.1218 -1.1002 -1.1002 -1.0869 -1.0869 -1.0790 -1.0790 -1.0778 -1.0778 -1.0586 -1.0586 -1.0394 -1.0394 -1.0375 -1.0375 -0.9986 -0.9986 -0.9781 -0.9781 -0.9713 -0.9713 -0.9628 -0.9628 -0.9581 -0.9581 -0.9494 -0.9494 -0.9325 -0.9325 -0.9018 -0.9018 -0.8833 -0.8833 4.0625 4.0625 5.4043 5.4043 5.4814 5.4814 5.5456 5.5456 6.4347 6.4347 6.8239 6.8239 6.8703 6.8703 7.7583 7.7583 8.2698 8.2698 8.6292 8.6292 10.4885 10.4885 10.5199 10.5199 10.9320 10.9320 11.0853 11.0853 11.0980 11.0980 11.3646 11.3646 11.3758 11.3758 11.4097 11.4097 11.4844 11.4844 12.3061 12.3061 12.4019 12.4019 12.5005 12.5005 12.9345 12.9345 13.1218 13.1218 13.1219 13.1219 14.0196 14.0196 14.0581 14.0581 14.2257 14.2257 14.4217 14.4217 14.6131 14.6131 14.6287 14.6287 14.8625 14.8625 14.9844 14.9844 14.9991 14.9991 15.0980 15.0980 15.2974 15.2974 15.3155 15.3155 15.3590 15.3590 16.0326 16.0326 16.5052 16.5052 16.5676 16.5676 16.6181 16.6181 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 0.9998 0.9998 0.0042 0.0042 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9574 ( 12101 PWs) bands (ev): -48.8212 -48.8212 -48.8212 -48.8212 -48.6690 -48.6690 -48.6690 -48.6690 -48.6672 -48.6672 -48.6672 -48.6672 -23.1890 -23.1890 -23.1887 -23.1887 -23.0326 -23.0326 -23.0325 -23.0325 -23.0187 -23.0187 -23.0183 -23.0183 -15.6313 -15.6313 -15.6307 -15.6307 -15.5725 -15.5725 -15.5721 -15.5721 -15.3708 -15.3708 -15.3693 -15.3693 -15.3537 -15.3537 -15.3529 -15.3529 -15.2768 -15.2768 -15.2761 -15.2761 -15.1476 -15.1476 -15.1465 -15.1465 -1.9718 -1.9718 -1.9528 -1.9528 -1.9438 -1.9438 -1.9382 -1.9382 -1.9347 -1.9347 -1.9258 -1.9258 -1.9166 -1.9166 -1.9158 -1.9158 -1.9097 -1.9097 -1.9031 -1.9031 -1.9023 -1.9023 -1.8969 -1.8969 -1.8944 -1.8944 -1.8873 -1.8873 -1.8834 -1.8834 -1.8695 -1.8695 -1.1744 -1.1744 -1.1458 -1.1458 -1.1448 -1.1448 -1.1358 -1.1358 -1.1232 -1.1232 -1.1113 -1.1113 -1.0957 -1.0957 -1.0905 -1.0905 -1.0814 -1.0814 -1.0776 -1.0776 -1.0687 -1.0687 -1.0597 -1.0597 -1.0582 -1.0582 -1.0514 -1.0514 -1.0332 -1.0332 -1.0047 -1.0047 -0.9973 -0.9973 -0.9732 -0.9732 -0.9672 -0.9672 -0.9591 -0.9591 -0.9554 -0.9554 -0.9443 -0.9443 -0.9319 -0.9319 -0.8895 -0.8895 5.1933 5.1933 6.2901 6.2901 6.5154 6.5154 6.5701 6.5701 7.2665 7.2665 7.6859 7.6859 7.7181 7.7181 9.1277 9.1277 9.1780 9.1780 9.7324 9.7324 10.9852 10.9852 11.2042 11.2042 11.2671 11.2671 11.3498 11.3498 11.6753 11.6753 11.6925 11.6925 11.7568 11.7568 12.0285 12.0285 12.0422 12.0422 12.1149 12.1149 12.1930 12.1930 12.6026 12.6026 12.9824 12.9824 13.0157 13.0157 13.2524 13.2524 13.2650 13.2650 13.4054 13.4054 13.4326 13.4326 13.9969 13.9969 14.1236 14.1236 14.4467 14.4467 14.5328 14.5328 14.5925 14.5925 14.6598 14.6598 15.1234 15.1234 15.2183 15.2183 15.3982 15.3982 15.4026 15.4026 15.8883 15.8883 15.9299 15.9299 16.1424 16.1424 16.4316 16.4317 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 0.9916 0.9916 0.9109 0.9109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4361 ( 12108 PWs) bands (ev): -48.8086 -48.8086 -48.8086 -48.8086 -48.6578 -48.6578 -48.6578 -48.6578 -48.6576 -48.6576 -48.6576 -48.6576 -23.2096 -23.2096 -23.2095 -23.2095 -23.0657 -23.0657 -23.0655 -23.0655 -23.0621 -23.0621 -23.0620 -23.0620 -15.7169 -15.7169 -15.7168 -15.7168 -15.6119 -15.6119 -15.6116 -15.6116 -15.4937 -15.4937 -15.4912 -15.4912 -15.3542 -15.3542 -15.3527 -15.3527 -15.2932 -15.2932 -15.2927 -15.2927 -15.2419 -15.2419 -15.2418 -15.2418 -1.9700 -1.9700 -1.9483 -1.9483 -1.9405 -1.9405 -1.9387 -1.9387 -1.9338 -1.9338 -1.9312 -1.9312 -1.9296 -1.9296 -1.9283 -1.9283 -1.9209 -1.9209 -1.9188 -1.9188 -1.9148 -1.9148 -1.9125 -1.9125 -1.9002 -1.9002 -1.8956 -1.8956 -1.8863 -1.8863 -1.8712 -1.8712 -1.2293 -1.2293 -1.2022 -1.2022 -1.1754 -1.1754 -1.1528 -1.1528 -1.1518 -1.1518 -1.1340 -1.1340 -1.1337 -1.1337 -1.1268 -1.1268 -1.0933 -1.0933 -1.0708 -1.0708 -1.0556 -1.0556 -1.0422 -1.0422 -1.0409 -1.0409 -1.0172 -1.0172 -0.9805 -0.9805 -0.9722 -0.9722 -0.9555 -0.9555 -0.8988 -0.8988 -0.8819 -0.8819 -0.8670 -0.8670 -0.8631 -0.8631 -0.8446 -0.8446 -0.8366 -0.8366 -0.8306 -0.8306 6.9917 6.9917 7.5976 7.5976 8.0806 8.0806 8.0978 8.0978 8.3312 8.3312 9.0411 9.0411 9.0470 9.0470 9.6883 9.6883 10.0961 10.0961 10.4809 10.4809 10.4850 10.4850 10.5737 10.5737 10.9121 10.9121 10.9423 10.9423 11.0946 11.0946 11.1407 11.1407 11.3522 11.3522 11.5405 11.5405 11.5674 11.5674 11.5736 11.5736 11.6064 11.6064 12.1403 12.1403 12.1780 12.1780 12.8179 12.8179 12.9133 12.9133 13.0231 13.0231 13.1431 13.1431 13.3208 13.3208 13.5213 13.5213 13.5861 13.5861 14.3494 14.3494 14.5405 14.5405 14.5850 14.5850 14.7837 14.7837 15.0655 15.0655 15.4870 15.4870 15.5074 15.5074 15.6928 15.6928 15.8061 15.8061 15.9072 15.9072 16.1582 16.1582 16.2371 16.2371 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 0.9999 0.9999 0.8558 0.8558 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 12132 PWs) bands (ev): -48.8439 -48.8439 -48.8439 -48.8439 -48.6892 -48.6892 -48.6892 -48.6892 -48.6846 -48.6846 -48.6846 -48.6846 -23.1519 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5.6482 5.6482 5.8488 5.8488 6.1693 6.1693 6.8417 6.8417 7.6750 7.6750 8.0914 8.0914 8.7974 8.7974 9.4066 9.4066 9.8252 9.8252 10.1743 10.1743 10.1982 10.1982 10.5657 10.5657 10.8493 10.8493 11.1740 11.1740 11.4846 11.4846 12.0732 12.0732 12.1013 12.1013 12.2908 12.2908 12.3722 12.3722 12.7469 12.7469 12.8867 12.8867 13.4211 13.4211 13.9496 13.9496 14.0951 14.0951 14.2646 14.2646 14.3293 14.3293 14.5293 14.5293 14.9029 14.9029 15.0708 15.0708 15.1659 15.1659 15.1745 15.1745 15.6380 15.6380 16.0927 16.0927 16.1217 16.1217 16.3051 16.3051 16.4501 16.4501 16.5731 16.5731 16.7542 16.7542 16.8192 16.8192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.4787 ( 12138 PWs) bands (ev): -48.8369 -48.8369 -48.8369 -48.8369 -48.6830 -48.6830 -48.6830 -48.6830 -48.6792 -48.6792 -48.6792 -48.6792 -23.1632 -23.1632 -23.1631 -23.1631 -22.9930 -22.9930 -22.9928 -22.9928 -22.9677 -22.9677 -22.9672 -22.9672 -15.6531 -15.6531 -15.6523 -15.6523 -15.4699 -15.4699 -15.4674 -15.4674 -15.3795 -15.3795 -15.3761 -15.3761 -15.2504 -15.2504 -15.2502 -15.2502 -15.1336 -15.1336 -15.1332 -15.1332 -14.9862 -14.9862 -14.9855 -14.9855 -2.0089 -2.0089 -2.0060 -2.0060 -1.9929 -1.9929 -1.9903 -1.9903 -1.9778 -1.9778 -1.9741 -1.9741 -1.9653 -1.9653 -1.9585 -1.9585 -1.9354 -1.9354 -1.9260 -1.9260 -1.9042 -1.9042 -1.8994 -1.8994 -1.8849 -1.8849 -1.8777 -1.8777 -1.8704 -1.8704 -1.8668 -1.8668 -1.1689 -1.1689 -1.1607 -1.1607 -1.1443 -1.1443 -1.1398 -1.1398 -1.1387 -1.1387 -1.1330 -1.1330 -1.1294 -1.1294 -1.1251 -1.1251 -1.0960 -1.0960 -1.0854 -1.0854 -1.0836 -1.0836 -1.0741 -1.0741 -1.0608 -1.0608 -1.0462 -1.0462 -1.0297 -1.0297 -1.0103 -1.0103 -0.9776 -0.9776 -0.9718 -0.9718 -0.9695 -0.9695 -0.9631 -0.9631 -0.9237 -0.9237 -0.9212 -0.9212 -0.9071 -0.9071 -0.8935 -0.8935 4.2451 4.2451 4.7633 4.7633 5.6840 5.6840 5.9566 5.9566 6.1746 6.1746 6.4733 6.4733 7.1734 7.1734 7.9720 7.9720 8.5082 8.5082 9.2169 9.2169 9.7782 9.7782 10.2495 10.2495 10.5082 10.5082 10.5931 10.5931 10.8933 10.8933 11.1194 11.1194 11.6400 11.6400 11.8922 11.8922 12.1668 12.1668 12.3332 12.3332 12.4870 12.4870 12.5949 12.5949 12.7934 12.7934 13.0134 13.0134 13.2410 13.2410 13.7018 13.7018 14.0808 14.0808 14.2292 14.2292 14.3175 14.3175 14.4792 14.4792 14.6442 14.6442 14.7514 14.7514 14.9251 14.9251 15.0110 15.0110 15.3286 15.3286 15.4313 15.4313 15.5462 15.5462 15.7204 15.7204 16.1024 16.1024 16.3161 16.3161 16.4859 16.4859 16.6248 16.6248 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 0.9239 0.9239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9574 ( 12088 PWs) bands (ev): -48.8212 -48.8212 -48.8212 -48.8212 -48.6690 -48.6690 -48.6690 -48.6690 -48.6672 -48.6672 -48.6672 -48.6672 -23.1888 -23.1888 -23.1888 -23.1888 -23.0325 -23.0325 -23.0325 -23.0325 -23.0186 -23.0186 -23.0184 -23.0184 -15.6314 -15.6314 -15.6305 -15.6305 -15.5724 -15.5724 -15.5721 -15.5721 -15.3708 -15.3708 -15.3693 -15.3693 -15.3537 -15.3537 -15.3528 -15.3528 -15.2772 -15.2772 -15.2756 -15.2756 -15.1476 -15.1476 -15.1465 -15.1465 -1.9670 -1.9670 -1.9577 -1.9577 -1.9447 -1.9447 -1.9380 -1.9380 -1.9290 -1.9290 -1.9267 -1.9267 -1.9188 -1.9188 -1.9156 -1.9156 -1.9090 -1.9090 -1.9042 -1.9042 -1.9035 -1.9035 -1.9009 -1.9009 -1.8899 -1.8899 -1.8868 -1.8868 -1.8809 -1.8809 -1.8735 -1.8735 -1.1689 -1.1689 -1.1544 -1.1544 -1.1404 -1.1404 -1.1337 -1.1337 -1.1245 -1.1245 -1.1094 -1.1094 -1.1032 -1.1032 -1.0938 -1.0938 -1.0760 -1.0760 -1.0727 -1.0727 -1.0701 -1.0701 -1.0639 -1.0639 -1.0626 -1.0626 -1.0561 -1.0561 -1.0239 -1.0239 -1.0131 -1.0131 -0.9880 -0.9880 -0.9745 -0.9745 -0.9660 -0.9660 -0.9574 -0.9574 -0.9500 -0.9500 -0.9483 -0.9483 -0.9237 -0.9237 -0.8990 -0.8990 5.3564 5.3564 5.8089 5.8089 6.6797 6.6797 6.8581 6.8581 7.0942 7.0942 7.3754 7.3754 8.1017 8.1017 8.8442 8.8442 9.6165 9.6165 10.2297 10.2297 10.5009 10.5009 10.8776 10.8776 11.0004 11.0004 11.2241 11.2241 11.5687 11.5687 11.6242 11.6242 12.0029 12.0029 12.2068 12.2068 12.2329 12.2329 12.3135 12.3135 12.3876 12.3876 12.5312 12.5312 12.7014 12.7014 12.9486 12.9486 13.2240 13.2240 13.2522 13.2522 13.3855 13.3855 13.4757 13.4757 14.1080 14.1080 14.1854 14.1854 14.3760 14.3760 14.5000 14.5000 14.6043 14.6043 14.7887 14.7887 14.8962 14.8962 15.3593 15.3593 15.5041 15.5041 15.5877 15.5877 15.7433 15.7433 15.8095 15.8095 15.9936 15.9936 16.1550 16.1550 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 1.4361 ( 12089 PWs) bands (ev): -48.8086 -48.8086 -48.8086 -48.8086 -48.6578 -48.6578 -48.6578 -48.6578 -48.6576 -48.6576 -48.6576 -48.6576 -23.2095 -23.2095 -23.2095 -23.2095 -23.0656 -23.0656 -23.0655 -23.0655 -23.0621 -23.0621 -23.0619 -23.0619 -15.7170 -15.7170 -15.7167 -15.7167 -15.6118 -15.6118 -15.6116 -15.6116 -15.4931 -15.4931 -15.4918 -15.4918 -15.3538 -15.3538 -15.3530 -15.3530 -15.2931 -15.2931 -15.2927 -15.2927 -15.2419 -15.2419 -15.2417 -15.2417 -1.9650 -1.9650 -1.9552 -1.9552 -1.9383 -1.9383 -1.9358 -1.9358 -1.9331 -1.9331 -1.9303 -1.9303 -1.9271 -1.9271 -1.9266 -1.9266 -1.9234 -1.9234 -1.9206 -1.9206 -1.9122 -1.9122 -1.9106 -1.9106 -1.9048 -1.9048 -1.8978 -1.8978 -1.8840 -1.8840 -1.8753 -1.8753 -1.2241 -1.2241 -1.2112 -1.2112 -1.1702 -1.1702 -1.1584 -1.1584 -1.1418 -1.1418 -1.1363 -1.1363 -1.1302 -1.1302 -1.1251 -1.1251 -1.0927 -1.0927 -1.0763 -1.0763 -1.0739 -1.0739 -1.0630 -1.0630 -1.0150 -1.0150 -0.9949 -0.9949 -0.9852 -0.9852 -0.9798 -0.9798 -0.9416 -0.9416 -0.9141 -0.9141 -0.8826 -0.8826 -0.8710 -0.8710 -0.8535 -0.8535 -0.8465 -0.8465 -0.8369 -0.8369 -0.8316 -0.8316 7.1056 7.1056 7.3921 7.3921 8.1224 8.1224 8.1532 8.1532 8.4017 8.4017 8.7474 8.7474 9.3504 9.3504 9.7282 9.7282 10.0333 10.0333 10.2280 10.2280 10.5382 10.5382 10.6139 10.6139 10.7177 10.7177 11.0102 11.0102 11.1218 11.1218 11.1478 11.1478 11.2315 11.2315 11.3493 11.3493 11.5282 11.5282 11.6202 11.6202 12.1043 12.1043 12.1781 12.1781 12.2492 12.2492 12.8484 12.8484 13.0109 13.0109 13.0949 13.0949 13.3237 13.3237 13.4890 13.4890 13.6119 13.6119 13.7368 13.7368 13.9285 13.9285 14.0734 14.0734 14.5449 14.5449 15.0160 15.0160 15.0751 15.0751 15.3931 15.3931 15.4867 15.4867 15.5647 15.5647 15.6329 15.6329 15.7770 15.7770 16.0990 16.0990 16.1993 16.1993 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 0.9358 0.9358 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 12134 PWs) bands (ev): -48.8439 -48.8439 -48.8439 -48.8439 -48.6892 -48.6892 -48.6892 -48.6892 -48.6846 -48.6846 -48.6846 -48.6846 -23.1518 -23.1518 -23.1518 -23.1518 -22.9758 -22.9758 -22.9757 -22.9757 -22.9458 -22.9458 -22.9454 -22.9454 -15.6756 -15.6756 -15.6753 -15.6753 -15.4185 -15.4185 -15.4178 -15.4178 -15.4055 -15.4055 -15.4039 -15.4039 -15.1950 -15.1950 -15.1948 -15.1948 -15.0495 -15.0495 -15.0494 -15.0494 -14.8990 -14.8990 -14.8987 -14.8987 -2.0594 -2.0594 -2.0538 -2.0538 -2.0445 -2.0445 -2.0405 -2.0405 -2.0200 -2.0200 -2.0168 -2.0168 -1.9983 -1.9983 -1.9940 -1.9940 -1.9464 -1.9464 -1.9371 -1.9371 -1.9034 -1.9034 -1.9001 -1.9001 -1.8826 -1.8826 -1.8770 -1.8770 -1.8721 -1.8721 -1.8689 -1.8689 -1.1678 -1.1678 -1.1649 -1.1649 -1.1527 -1.1527 -1.1505 -1.1505 -1.1437 -1.1437 -1.1415 -1.1415 -1.1338 -1.1338 -1.1318 -1.1318 -1.0968 -1.0968 -1.0930 -1.0930 -1.0820 -1.0820 -1.0719 -1.0719 -1.0537 -1.0537 -1.0470 -1.0470 -1.0395 -1.0395 -1.0308 -1.0308 -0.9344 -0.9344 -0.9313 -0.9313 -0.9250 -0.9250 -0.9205 -0.9205 -0.8985 -0.8985 -0.8879 -0.8879 -0.8821 -0.8821 -0.8784 -0.8784 4.0502 4.0502 4.4718 4.4718 4.7718 4.7718 5.1855 5.1855 6.3048 6.3048 6.6806 6.6806 7.0235 7.0235 7.5706 7.5706 8.1450 8.1450 9.0927 9.0927 9.1735 9.1735 9.5085 9.5085 9.7072 9.7072 10.1380 10.1380 10.7016 10.7016 10.9800 10.9800 11.2840 11.2840 11.5005 11.5005 11.7926 11.7926 11.9858 11.9858 12.3713 12.3713 12.4117 12.4117 12.8001 12.8001 12.8393 12.8393 13.4989 13.4989 13.8089 13.8089 14.2386 14.2386 14.2981 14.2981 14.4045 14.4045 14.5318 14.5318 15.0347 15.0347 15.1578 15.1578 15.1777 15.1777 15.3576 15.3576 15.7196 15.7197 16.1095 16.1095 16.1247 16.1247 16.3455 16.3455 16.4923 16.4923 16.5323 16.5323 16.5528 16.5528 16.7262 16.7262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.4787 ( 12117 PWs) bands (ev): -48.8369 -48.8369 -48.8369 -48.8369 -48.6830 -48.6830 -48.6830 -48.6830 -48.6792 -48.6792 -48.6792 -48.6792 -23.1631 -23.1631 -23.1631 -23.1631 -22.9929 -22.9929 -22.9928 -22.9928 -22.9675 -22.9675 -22.9673 -22.9673 -15.6529 -15.6529 -15.6525 -15.6525 -15.4695 -15.4695 -15.4678 -15.4678 -15.3788 -15.3788 -15.3767 -15.3767 -15.2503 -15.2503 -15.2502 -15.2502 -15.1335 -15.1335 -15.1332 -15.1332 -14.9861 -14.9861 -14.9856 -14.9856 -2.0066 -2.0066 -2.0043 -2.0043 -1.9968 -1.9968 -1.9955 -1.9955 -1.9732 -1.9732 -1.9714 -1.9714 -1.9643 -1.9643 -1.9589 -1.9589 -1.9326 -1.9326 -1.9272 -1.9272 -1.9029 -1.9029 -1.8990 -1.8990 -1.8853 -1.8853 -1.8808 -1.8808 -1.8706 -1.8706 -1.8688 -1.8688 -1.1667 -1.1667 -1.1620 -1.1620 -1.1450 -1.1450 -1.1392 -1.1392 -1.1391 -1.1391 -1.1356 -1.1356 -1.1278 -1.1278 -1.1257 -1.1257 -1.0932 -1.0932 -1.0866 -1.0866 -1.0782 -1.0782 -1.0734 -1.0734 -1.0620 -1.0620 -1.0547 -1.0547 -1.0277 -1.0277 -1.0175 -1.0175 -0.9760 -0.9760 -0.9725 -0.9725 -0.9652 -0.9652 -0.9594 -0.9594 -0.9199 -0.9199 -0.9156 -0.9156 -0.9096 -0.9096 -0.8993 -0.8993 4.4219 4.4219 4.8148 4.8148 5.1557 5.1557 5.5400 5.5400 6.5889 6.5889 6.9478 6.9478 7.3276 7.3276 7.8600 7.8600 8.5839 8.5839 9.4958 9.4958 9.5438 9.5438 9.9081 9.9081 10.1138 10.1138 10.6132 10.6132 10.9715 10.9715 11.1965 11.1965 11.7201 11.7201 11.9095 11.9095 11.9715 11.9715 12.2357 12.2357 12.6694 12.6694 12.7121 12.7121 12.8481 12.8481 12.9207 12.9207 13.3423 13.3423 13.7295 13.7295 13.9407 13.9407 14.1049 14.1049 14.3571 14.3571 14.4250 14.4250 14.6163 14.6163 14.9128 14.9128 14.9880 14.9880 15.0288 15.0288 15.0882 15.0882 15.4727 15.4727 15.7177 15.7177 15.9994 15.9994 16.0930 16.0930 16.3047 16.3047 16.5966 16.5966 16.6892 16.6892 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 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 k = 0.3333 0.3333 0.9574 ( 12092 PWs) bands (ev): -48.8212 -48.8212 -48.8212 -48.8212 -48.6690 -48.6690 -48.6690 -48.6690 -48.6672 -48.6672 -48.6672 -48.6672 -23.1888 -23.1888 -23.1888 -23.1888 -23.0326 -23.0326 -23.0325 -23.0325 -23.0185 -23.0185 -23.0184 -23.0184 -15.6313 -15.6313 -15.6307 -15.6307 -15.5723 -15.5723 -15.5722 -15.5722 -15.3705 -15.3705 -15.3696 -15.3696 -15.3536 -15.3536 -15.3530 -15.3530 -15.2770 -15.2770 -15.2759 -15.2759 -15.1474 -15.1474 -15.1467 -15.1467 -1.9631 -1.9631 -1.9572 -1.9572 -1.9474 -1.9474 -1.9419 -1.9419 -1.9249 -1.9249 -1.9242 -1.9242 -1.9201 -1.9201 -1.9150 -1.9150 -1.9106 -1.9106 -1.9071 -1.9071 -1.9029 -1.9029 -1.9006 -1.9006 -1.8896 -1.8896 -1.8873 -1.8873 -1.8791 -1.8791 -1.8755 -1.8755 -1.1639 -1.1639 -1.1552 -1.1552 -1.1359 -1.1359 -1.1342 -1.1342 -1.1226 -1.1226 -1.1166 -1.1166 -1.1101 -1.1101 -1.1030 -1.1030 -1.0745 -1.0745 -1.0730 -1.0730 -1.0690 -1.0690 -1.0640 -1.0640 -1.0594 -1.0594 -1.0536 -1.0536 -1.0183 -1.0183 -1.0117 -1.0117 -0.9882 -0.9882 -0.9806 -0.9806 -0.9635 -0.9635 -0.9569 -0.9569 -0.9489 -0.9489 -0.9432 -0.9432 -0.9214 -0.9214 -0.9060 -0.9060 5.5103 5.5103 5.8265 5.8265 6.2501 6.2501 6.5526 6.5526 7.4257 7.4257 7.7500 7.7500 8.2097 8.2097 8.7291 8.7291 9.6449 9.6449 10.2489 10.2489 10.2588 10.2588 10.5864 10.5864 11.0249 11.0249 11.5476 11.5476 11.6674 11.6674 11.6966 11.6966 11.8707 11.8707 12.1602 12.1602 12.3159 12.3159 12.4081 12.4081 12.4494 12.4494 12.5169 12.5169 12.6465 12.6465 12.8858 12.8858 13.0957 13.0957 13.3157 13.3157 13.4394 13.4394 13.6704 13.6704 13.8130 13.8130 14.1853 14.1853 14.2556 14.2556 14.3265 14.3265 14.5040 14.5040 14.9260 14.9260 15.0428 15.0428 15.1004 15.1004 15.5082 15.5082 15.6596 15.6597 15.7214 15.7214 15.8217 15.8217 16.0568 16.0568 16.1942 16.1943 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 0.0278 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 1.4361 ( 12069 PWs) bands (ev): -48.8086 -48.8086 -48.8086 -48.8086 -48.6578 -48.6578 -48.6578 -48.6578 -48.6576 -48.6576 -48.6576 -48.6576 -23.2095 -23.2095 -23.2094 -23.2094 -23.0655 -23.0655 -23.0655 -23.0655 -23.0620 -23.0620 -23.0619 -23.0619 -15.7169 -15.7169 -15.7167 -15.7167 -15.6117 -15.6117 -15.6116 -15.6116 -15.4927 -15.4927 -15.4921 -15.4921 -15.3535 -15.3535 -15.3532 -15.3532 -15.2930 -15.2930 -15.2928 -15.2928 -15.2418 -15.2418 -15.2417 -15.2417 -1.9610 -1.9610 -1.9555 -1.9555 -1.9391 -1.9391 -1.9353 -1.9353 -1.9341 -1.9341 -1.9307 -1.9307 -1.9278 -1.9278 -1.9255 -1.9255 -1.9201 -1.9201 -1.9196 -1.9196 -1.9138 -1.9138 -1.9126 -1.9126 -1.9031 -1.9031 -1.8971 -1.8971 -1.8852 -1.8852 -1.8792 -1.8792 -1.2204 -1.2204 -1.2138 -1.2138 -1.1650 -1.1650 -1.1555 -1.1555 -1.1523 -1.1523 -1.1401 -1.1401 -1.1293 -1.1293 -1.1261 -1.1261 -1.0879 -1.0879 -1.0825 -1.0825 -1.0677 -1.0677 -1.0601 -1.0601 -1.0179 -1.0179 -1.0019 -1.0019 -0.9817 -0.9817 -0.9750 -0.9750 -0.9323 -0.9323 -0.9198 -0.9198 -0.8843 -0.8843 -0.8771 -0.8771 -0.8480 -0.8480 -0.8432 -0.8432 -0.8392 -0.8392 -0.8337 -0.8337 7.2061 7.2061 7.3824 7.3824 7.8752 7.8752 8.0257 8.0257 8.6255 8.6255 8.8985 8.8985 9.4741 9.4741 9.7925 9.7925 9.8821 9.8821 10.1542 10.1542 10.2898 10.2898 10.4865 10.4865 10.8457 10.8457 10.8813 10.8813 10.9649 10.9649 11.1471 11.1471 11.3073 11.3073 11.5182 11.5182 11.6069 11.6069 11.6344 11.6344 11.9934 11.9934 12.1186 12.1186 12.5644 12.5644 13.1027 13.1027 13.1576 13.1576 13.2483 13.2483 13.3339 13.3339 13.5715 13.5715 13.6419 13.6419 13.7841 13.7841 13.9219 13.9219 13.9901 13.9901 14.6085 14.6085 14.9151 14.9151 15.0221 15.0221 15.1168 15.1168 15.3333 15.3333 15.4848 15.4848 15.5999 15.5999 15.7357 15.7357 15.8273 15.8273 15.9885 15.9885 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 0.0168 0.0168 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0473 ev ! total energy = -1872.35413163 Ry Harris-Foulkes estimate = -1872.35413163 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -394.68007457 Ry hartree contribution = 319.46901176 Ry xc contribution = -619.36418380 Ry ewald contribution = -1177.77861339 Ry smearing contrib. (-TS) = -0.00027162 Ry convergence has been achieved in 10 iterations Writing output data file Hf3In4.save init_run : 6.65s CPU 6.76s WALL ( 1 calls) electrons : 218.04s CPU 219.54s WALL ( 1 calls) Called by init_run: wfcinit : 6.17s CPU 6.24s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 189.72s CPU 190.99s WALL ( 11 calls) sum_band : 26.32s CPU 26.51s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 1.88s CPU 1.90s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 276 calls) cegterg : 186.27s CPU 187.49s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.47s CPU 2.47s WALL ( 132 calls) addusdens : 0.69s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 116.66s CPU 117.81s WALL ( 654 calls) s_psi : 11.76s CPU 11.78s WALL ( 654 calls) g_psi : 0.08s CPU 0.10s WALL ( 510 calls) cdiaghg : 47.40s CPU 47.41s WALL ( 630 calls) cegterg:over : 6.54s CPU 6.54s WALL ( 510 calls) cegterg:upda : 4.18s CPU 4.21s WALL ( 510 calls) cegterg:last : 1.75s CPU 1.78s WALL ( 132 calls) cdiaghg:chol : 2.36s CPU 2.30s WALL ( 630 calls) cdiaghg:inve : 1.86s CPU 1.88s WALL ( 630 calls) cdiaghg:para : 3.94s CPU 3.87s WALL ( 1260 calls) Called by h_psi: h_psi:vloc : 98.84s CPU 99.94s WALL ( 654 calls) h_psi:vnl : 17.68s CPU 17.71s WALL ( 654 calls) add_vuspsi : 9.42s CPU 9.45s WALL ( 654 calls) General routines calbec : 11.31s CPU 11.33s WALL ( 786 calls) fft : 0.29s CPU 0.31s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 113.51s CPU 114.85s WALL ( 351884 calls) interpolate : 0.15s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 65.25s CPU 66.00s WALL ( 352307 calls) PWSCF : 3m53.49s CPU 3m56.90s WALL This run was terminated on: 23:13: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=