Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 7:43 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 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 118 51 14 3772 1067 158 Max 119 52 15 3775 1084 161 Sum 8529 3705 1041 271687 77463 11505 bravais-lattice index = 14 lattice parameter (alat) = 14.0331 a.u. unit-cell volume = 1264.1597 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 14.033105 celldm(2)= 1.000000 celldm(3)= 0.457447 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 0.457447 ) 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 2.186047 ) 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 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 0.3122924), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.6245847), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.9368771), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.3122924), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.6245847), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.9368771), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.3122924), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.6245847), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.9368771), 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: 271687 G-vectors FFT dimensions: ( 108, 108, 48) Smooth grid: 77463 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 274, 176) NL pseudopotentials 0.71 Mb ( 137, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3774) G-vector shells 0.01 Mb ( 1896) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 274, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 1.83 Mb ( 340, 2, 176) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 145.98536, renormalised to 146.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 19.4 secs total energy = -1818.28070379 Ry Harris-Foulkes estimate = -1819.82398101 Ry estimated scf accuracy < 1.83812390 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.8 total cpu time spent up to now is 36.3 secs total energy = -1815.51632948 Ry Harris-Foulkes estimate = -1822.02608067 Ry estimated scf accuracy < 25.83727997 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.6 total cpu time spent up to now is 51.0 secs total energy = -1819.40330992 Ry Harris-Foulkes estimate = -1819.48931301 Ry estimated scf accuracy < 0.38997372 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 61.0 secs total energy = -1819.39587409 Ry Harris-Foulkes estimate = -1819.43323380 Ry estimated scf accuracy < 0.13654535 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 2.5 total cpu time spent up to now is 71.6 secs total energy = -1819.40795151 Ry Harris-Foulkes estimate = -1819.41016916 Ry estimated scf accuracy < 0.00859439 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 5.0 total cpu time spent up to now is 85.8 secs total energy = -1819.40893521 Ry Harris-Foulkes estimate = -1819.40916973 Ry estimated scf accuracy < 0.00062246 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 2.5 total cpu time spent up to now is 96.7 secs total energy = -1819.40907017 Ry Harris-Foulkes estimate = -1819.40907792 Ry estimated scf accuracy < 0.00002439 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.3 total cpu time spent up to now is 108.8 secs total energy = -1819.40907595 Ry Harris-Foulkes estimate = -1819.40907651 Ry estimated scf accuracy < 0.00000114 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-10, avg # of iterations = 3.1 total cpu time spent up to now is 120.8 secs total energy = -1819.40907627 Ry Harris-Foulkes estimate = -1819.40907631 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 3.7 total cpu time spent up to now is 132.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9651 PWs) bands (ev): -68.5239 -68.5239 -68.5238 -68.5238 -68.5066 -68.5066 -68.5066 -68.5066 -45.6607 -45.6607 -45.6600 -45.6600 -45.6585 -45.6585 -45.6584 -45.6584 -37.3538 -37.3538 -37.3527 -37.3527 -37.3134 -37.3134 -37.3123 -37.3123 -32.9402 -32.9402 -32.9377 -32.9377 -32.8562 -32.8562 -32.8555 -32.8555 -32.8355 -32.8355 -32.8347 -32.8347 -32.8159 -32.8159 -32.8149 -32.8149 -19.9545 -19.9545 -19.9498 -19.9498 -19.9495 -19.9495 -19.9338 -19.9338 -12.2685 -12.2685 -12.2576 -12.2576 -12.2569 -12.2569 -12.2092 -12.2092 -12.1657 -12.1657 -12.1601 -12.1601 -12.1430 -12.1430 -12.1333 -12.1333 1.9951 1.9951 2.0026 2.0026 2.0312 2.0312 2.0454 2.0454 2.8230 2.8230 2.8318 2.8318 2.8607 2.8607 2.8785 2.8785 2.9218 2.9218 2.9291 2.9291 7.9457 7.9457 9.8546 9.8546 11.0544 11.0544 11.0680 11.0680 11.0918 11.0918 11.4676 11.4676 11.7503 11.7503 11.8243 11.8243 11.8818 11.8818 12.0561 12.0561 12.0602 12.0602 12.3920 12.3920 12.5659 12.5659 12.6271 12.6271 12.7769 12.7769 12.8172 12.8172 12.9677 12.9677 12.9908 12.9908 13.0460 13.0460 13.0640 13.0640 13.3821 13.3821 13.6224 13.6224 13.6910 13.6910 13.7365 13.7365 14.2987 14.2987 14.7457 14.7457 15.2452 15.2452 15.4708 15.4708 15.5048 15.5048 16.8368 16.8368 17.4810 17.4810 17.5925 17.5925 17.6450 17.6450 17.6973 17.6973 17.9657 17.9657 18.2197 18.2197 18.4998 18.4998 18.8768 18.8768 18.9639 18.9639 19.5125 19.5125 19.9032 19.9032 19.9486 19.9486 20.0419 20.0419 20.4984 20.4984 20.5277 20.5277 20.6697 20.7473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3123 ( 9671 PWs) bands (ev): -68.5237 -68.5237 -68.5236 -68.5236 -68.5065 -68.5065 -68.5065 -68.5065 -45.6594 -45.6594 -45.6583 -45.6583 -45.6569 -45.6569 -45.6568 -45.6568 -37.3544 -37.3544 -37.3536 -37.3536 -37.3140 -37.3140 -37.3135 -37.3135 -32.9405 -32.9405 -32.9388 -32.9388 -32.8583 -32.8583 -32.8582 -32.8582 -32.8372 -32.8372 -32.8365 -32.8365 -32.8159 -32.8159 -32.8154 -32.8154 -19.9594 -19.9594 -19.9567 -19.9567 -19.9547 -19.9547 -19.9409 -19.9409 -12.2618 -12.2618 -12.2571 -12.2571 -12.2548 -12.2548 -12.2226 -12.2226 -12.1963 -12.1963 -12.1915 -12.1915 -12.1662 -12.1662 -12.1572 -12.1572 2.0093 2.0093 2.0141 2.0141 2.0313 2.0313 2.0422 2.0422 2.8392 2.8392 2.8461 2.8461 2.8657 2.8657 2.8798 2.8798 2.9043 2.9043 2.9068 2.9068 8.2801 8.2801 10.0325 10.0325 11.2872 11.2872 11.2979 11.2979 11.3283 11.3283 11.6192 11.6192 11.8041 11.8041 11.9522 11.9522 11.9621 11.9621 12.0356 12.0356 12.1220 12.1220 12.4290 12.4290 12.5603 12.5603 12.6027 12.6027 12.7361 12.7361 12.8097 12.8097 12.9778 12.9778 12.9782 12.9782 13.1179 13.1179 13.2571 13.2571 13.3257 13.3257 13.5843 13.5843 13.6571 13.6571 13.7576 13.7576 14.2992 14.2992 14.7740 14.7740 15.1464 15.1464 15.3204 15.3204 15.8357 15.8357 17.1609 17.1609 17.5158 17.5158 17.7876 17.7876 17.8045 17.8045 17.8384 17.8384 17.9738 17.9738 18.0983 18.0983 18.2618 18.2618 18.3531 18.3531 18.8858 18.8858 18.9495 18.9495 19.2987 19.2987 19.5535 19.5535 19.7224 19.7224 20.1804 20.1804 20.2690 20.2690 20.3406 20.3406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6246 ( 9672 PWs) bands (ev): -68.5233 -68.5233 -68.5233 -68.5233 -68.5061 -68.5061 -68.5061 -68.5061 -45.6566 -45.6566 -45.6547 -45.6547 -45.6534 -45.6534 -45.6533 -45.6533 -37.3559 -37.3559 -37.3556 -37.3556 -37.3160 -37.3160 -37.3152 -37.3152 -32.9414 -32.9414 -32.9412 -32.9412 -32.8646 -32.8646 -32.8627 -32.8627 -32.8409 -32.8409 -32.8402 -32.8402 -32.8165 -32.8165 -32.8157 -32.8157 -19.9723 -19.9723 -19.9706 -19.9706 -19.9665 -19.9665 -19.9568 -19.9568 -12.2816 -12.2816 -12.2777 -12.2777 -12.2773 -12.2773 -12.2766 -12.2766 -12.2365 -12.2365 -12.2330 -12.2330 -12.2096 -12.2096 -12.1635 -12.1635 2.0260 2.0260 2.0270 2.0270 2.0333 2.0333 2.0376 2.0376 2.8555 2.8555 2.8657 2.8657 2.8761 2.8761 2.8854 2.8854 2.8876 2.8876 2.8919 2.8919 9.2229 9.2229 10.5428 10.5428 11.4605 11.4605 11.6794 11.6794 11.6973 11.6973 11.7262 11.7262 11.7615 11.7615 11.9677 11.9677 12.0864 12.0864 12.1445 12.1445 12.2939 12.2939 12.6066 12.6066 12.6066 12.6066 12.7991 12.7991 12.8848 12.8848 13.0025 13.0025 13.1063 13.1063 13.1272 13.1272 13.3926 13.3926 13.4438 13.4438 13.4916 13.4916 13.6312 13.6312 13.7518 13.7518 13.8313 13.8313 14.3052 14.3052 14.7515 14.7515 15.2416 15.2416 15.2584 15.2584 16.1452 16.1452 16.5995 16.5995 16.8187 16.8187 17.4885 17.4885 17.6021 17.6021 17.6765 17.6765 17.7374 17.7374 17.8405 17.8405 18.3327 18.3327 18.3999 18.3999 18.6362 18.6362 18.9721 18.9721 19.1092 19.1092 19.1787 19.1787 19.2937 19.2937 20.0658 20.0658 20.0704 20.0704 20.5420 20.5420 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9369 ( 9716 PWs) bands (ev): -68.5230 -68.5230 -68.5230 -68.5230 -68.5059 -68.5059 -68.5059 -68.5059 -45.6543 -45.6543 -45.6517 -45.6517 -45.6505 -45.6505 -45.6505 -45.6505 -37.3573 -37.3573 -37.3571 -37.3571 -37.3181 -37.3181 -37.3163 -37.3163 -32.9436 -32.9436 -32.9420 -32.9420 -32.8699 -32.8699 -32.8664 -32.8664 -32.8436 -32.8436 -32.8431 -32.8431 -32.8172 -32.8172 -32.8154 -32.8154 -19.9849 -19.9849 -19.9796 -19.9796 -19.9763 -19.9763 -19.9698 -19.9698 -12.3329 -12.3329 -12.3309 -12.3309 -12.3288 -12.3288 -12.3277 -12.3277 -12.2380 -12.2380 -12.2223 -12.2223 -12.2089 -12.2089 -12.1599 -12.1599 2.0196 2.0196 2.0265 2.0265 2.0360 2.0360 2.0416 2.0416 2.8187 2.8187 2.8373 2.8373 2.8790 2.8790 2.8950 2.8950 2.9323 2.9323 2.9396 2.9396 10.5322 10.5322 11.1691 11.1691 11.1837 11.1837 11.5108 11.5108 11.7568 11.7568 11.8891 11.8891 12.0212 12.0212 12.1396 12.1396 12.1431 12.1431 12.1936 12.1936 12.3734 12.3734 12.3777 12.3777 12.4764 12.4764 12.6754 12.6754 12.8317 12.8317 13.1519 13.1519 13.1854 13.1854 13.2785 13.2785 13.5129 13.5129 13.7077 13.7077 13.7510 13.7510 14.2884 14.2884 14.4347 14.4347 14.5640 14.5640 14.5707 14.5707 14.6176 14.6176 15.0682 15.0682 15.3667 15.3667 15.7566 15.7566 15.7864 15.7864 16.3093 16.3093 16.6281 16.6281 16.6974 16.6974 16.7694 16.7694 17.8698 17.8698 18.2608 18.2608 18.3723 18.3723 18.4244 18.4244 19.1795 19.1795 19.3311 19.3311 19.4935 19.4935 19.6298 19.6298 19.9280 19.9280 19.9374 19.9374 20.0165 20.0165 20.6080 20.6080 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 0.9361 0.9361 0.0828 0.0828 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9670 PWs) bands (ev): -68.5239 -68.5239 -68.5238 -68.5238 -68.5067 -68.5067 -68.5067 -68.5067 -45.6605 -45.6605 -45.6602 -45.6602 -45.6585 -45.6585 -45.6584 -45.6584 -37.3535 -37.3535 -37.3529 -37.3529 -37.3131 -37.3131 -37.3126 -37.3126 -32.9396 -32.9396 -32.9383 -32.9383 -32.8560 -32.8560 -32.8557 -32.8557 -32.8353 -32.8353 -32.8349 -32.8349 -32.8156 -32.8156 -32.8152 -32.8152 -19.9542 -19.9542 -19.9524 -19.9524 -19.9440 -19.9440 -19.9370 -19.9370 -12.2698 -12.2698 -12.2640 -12.2640 -12.2375 -12.2375 -12.2152 -12.2152 -12.1664 -12.1664 -12.1638 -12.1638 -12.1413 -12.1413 -12.1365 -12.1365 1.9971 1.9971 2.0007 2.0007 2.0346 2.0346 2.0417 2.0417 2.8253 2.8253 2.8297 2.8297 2.8653 2.8653 2.8742 2.8742 2.9230 2.9230 2.9266 2.9266 8.3188 8.3188 9.2674 9.2674 10.8777 10.8777 10.9633 10.9633 11.2982 11.2982 11.5517 11.5517 11.7100 11.7100 11.8401 11.8401 12.0113 12.0113 12.0687 12.0687 12.1568 12.1568 12.1742 12.1742 12.2591 12.2591 12.4795 12.4795 12.7255 12.7255 12.8492 12.8492 13.0270 13.0270 13.0491 13.0491 13.1751 13.1751 13.2529 13.2529 13.3739 13.3739 13.5830 13.5830 13.6730 13.6730 13.6940 13.6940 14.5647 14.5647 14.6574 14.6574 15.1069 15.1069 15.9772 15.9772 16.3264 16.3264 16.4565 16.4565 17.1887 17.1887 17.3258 17.3258 17.6824 17.6824 17.8751 17.8751 18.3155 18.3155 18.5495 18.5495 18.6887 18.6887 18.8190 18.8190 18.8495 18.8495 19.5014 19.5014 19.5581 19.5581 19.7550 19.7550 19.7781 19.7781 20.0262 20.0262 20.1323 20.1323 20.8133 20.8133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3123 ( 9651 PWs) bands (ev): -68.5237 -68.5237 -68.5236 -68.5236 -68.5065 -68.5065 -68.5065 -68.5065 -45.6592 -45.6592 -45.6586 -45.6586 -45.6569 -45.6569 -45.6568 -45.6568 -37.3542 -37.3542 -37.3537 -37.3537 -37.3138 -37.3138 -37.3136 -37.3136 -32.9401 -32.9401 -32.9391 -32.9391 -32.8585 -32.8585 -32.8579 -32.8579 -32.8370 -32.8370 -32.8366 -32.8366 -32.8160 -32.8160 -32.8153 -32.8153 -19.9600 -19.9600 -19.9579 -19.9579 -19.9501 -19.9501 -19.9437 -19.9437 -12.2655 -12.2655 -12.2611 -12.2611 -12.2378 -12.2378 -12.2227 -12.2227 -12.1993 -12.1993 -12.1932 -12.1932 -12.1677 -12.1677 -12.1603 -12.1603 2.0104 2.0104 2.0128 2.0128 2.0340 2.0340 2.0396 2.0396 2.8410 2.8410 2.8444 2.8444 2.8696 2.8696 2.8767 2.8767 2.9039 2.9039 2.9062 2.9062 8.6300 8.6300 9.5041 9.5041 11.0837 11.0837 11.1568 11.1568 11.4772 11.4772 11.6848 11.6848 11.8400 11.8400 11.8826 11.8826 12.0659 12.0659 12.1444 12.1444 12.2413 12.2413 12.3758 12.3758 12.4227 12.4227 12.5011 12.5011 12.6383 12.6383 12.7379 12.7379 12.9448 12.9448 13.0306 13.0306 13.1672 13.1672 13.2542 13.2542 13.4794 13.4794 13.5986 13.5986 13.6894 13.6894 13.7716 13.7716 14.5116 14.5116 14.6559 14.6559 15.0107 15.0107 15.9729 15.9729 16.3971 16.3971 16.5774 16.5774 17.0774 17.0774 17.1920 17.1920 17.8584 17.8584 17.9074 17.9074 18.2212 18.2212 18.3960 18.3960 18.5111 18.5111 18.6613 18.6613 18.7938 18.7938 19.0333 19.0333 19.1703 19.1703 19.3352 19.3352 19.7308 19.7308 19.7911 19.7911 20.3342 20.3342 20.5076 20.5076 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6246 ( 9676 PWs) bands (ev): -68.5233 -68.5233 -68.5233 -68.5233 -68.5061 -68.5061 -68.5061 -68.5061 -45.6562 -45.6562 -45.6552 -45.6552 -45.6533 -45.6533 -45.6532 -45.6532 -37.3559 -37.3559 -37.3556 -37.3556 -37.3159 -37.3159 -37.3154 -37.3154 -32.9416 -32.9416 -32.9410 -32.9410 -32.8642 -32.8642 -32.8631 -32.8631 -32.8407 -32.8407 -32.8404 -32.8404 -32.8165 -32.8165 -32.8157 -32.8157 -19.9731 -19.9731 -19.9706 -19.9706 -19.9636 -19.9636 -19.9589 -19.9589 -12.2843 -12.2843 -12.2806 -12.2806 -12.2749 -12.2749 -12.2700 -12.2700 -12.2394 -12.2394 -12.2363 -12.2363 -12.1967 -12.1967 -12.1738 -12.1738 2.0262 2.0262 2.0295 2.0295 2.0321 2.0321 2.0362 2.0362 2.8578 2.8578 2.8634 2.8634 2.8786 2.8786 2.8836 2.8836 2.8881 2.8881 2.8907 2.8907 9.4891 9.4891 10.1334 10.1334 11.4123 11.4123 11.5443 11.5443 11.6353 11.6353 11.6589 11.6589 11.8707 11.8707 12.0077 12.0077 12.1924 12.1924 12.3182 12.3182 12.4878 12.4878 12.5536 12.5536 12.6208 12.6208 12.6846 12.6846 12.7392 12.7392 12.8979 12.8979 13.1582 13.1582 13.2132 13.2132 13.2877 13.2877 13.4030 13.4030 13.5296 13.5296 13.6825 13.6825 13.8646 13.8646 14.0056 14.0056 14.2556 14.2556 14.4658 14.4658 15.4092 15.4092 15.7568 15.7568 16.1714 16.1714 16.2520 16.2520 16.7951 16.7951 17.0817 17.0817 17.4100 17.4100 17.4925 17.4925 17.7251 17.7251 17.9669 17.9669 18.5674 18.5674 18.6595 18.6595 18.9322 18.9322 18.9770 18.9770 19.1265 19.1265 19.4094 19.4094 19.5169 19.5169 19.5696 19.5696 19.9848 19.9848 20.5401 20.5401 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9369 ( 9695 PWs) bands (ev): -68.5230 -68.5230 -68.5230 -68.5230 -68.5059 -68.5059 -68.5059 -68.5059 -45.6538 -45.6538 -45.6525 -45.6525 -45.6504 -45.6504 -45.6503 -45.6503 -37.3573 -37.3573 -37.3571 -37.3571 -37.3176 -37.3176 -37.3167 -37.3167 -32.9432 -32.9432 -32.9424 -32.9424 -32.8690 -32.8690 -32.8673 -32.8673 -32.8435 -32.8435 -32.8432 -32.8432 -32.8168 -32.8168 -32.8158 -32.8158 -19.9840 -19.9840 -19.9813 -19.9813 -19.9741 -19.9741 -19.9711 -19.9711 -12.3330 -12.3330 -12.3310 -12.3310 -12.3288 -12.3288 -12.3269 -12.3269 -12.2367 -12.2367 -12.2294 -12.2294 -12.1934 -12.1934 -12.1702 -12.1702 2.0237 2.0237 2.0304 2.0304 2.0320 2.0320 2.0381 2.0381 2.8235 2.8235 2.8329 2.8329 2.8831 2.8831 2.8911 2.8911 2.9341 2.9341 2.9378 2.9378 10.6059 10.6059 10.8906 10.8906 11.3107 11.3107 11.5619 11.5619 11.6768 11.6768 11.8190 11.8190 11.9483 11.9483 12.0053 12.0053 12.0639 12.0639 12.1422 12.1422 12.4357 12.4357 12.5103 12.5103 12.6133 12.6133 12.8026 12.8026 12.9220 12.9220 13.1222 13.1222 13.2773 13.2773 13.4881 13.4881 13.6438 13.6438 13.8626 13.8626 13.9242 13.9242 14.0318 14.0318 14.2416 14.2416 14.3195 14.3195 14.5697 14.5697 14.7172 14.7172 15.1117 15.1117 15.1560 15.1560 15.7475 15.7475 16.0625 16.0625 16.3252 16.3252 16.3678 16.3678 16.5708 16.5708 16.6998 16.6998 17.9721 17.9721 18.0686 18.0686 18.6018 18.6018 18.7532 18.7532 18.9221 18.9221 18.9740 18.9740 19.2869 19.2869 19.4802 19.4802 19.9073 19.9073 19.9449 19.9449 20.1878 20.1878 20.4159 20.4159 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 0.9990 0.9990 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9684 PWs) bands (ev): -68.5239 -68.5239 -68.5238 -68.5238 -68.5067 -68.5067 -68.5067 -68.5067 -45.6604 -45.6604 -45.6602 -45.6602 -45.6585 -45.6585 -45.6584 -45.6584 -37.3533 -37.3533 -37.3531 -37.3531 -37.3130 -37.3130 -37.3128 -37.3128 -32.9392 -32.9392 -32.9386 -32.9386 -32.8560 -32.8560 -32.8558 -32.8558 -32.8352 -32.8352 -32.8350 -32.8350 -32.8155 -32.8155 -32.8153 -32.8153 -19.9533 -19.9533 -19.9519 -19.9519 -19.9431 -19.9431 -19.9393 -19.9393 -12.2655 -12.2655 -12.2585 -12.2585 -12.2375 -12.2375 -12.2229 -12.2229 -12.1666 -12.1666 -12.1657 -12.1657 -12.1404 -12.1404 -12.1379 -12.1379 1.9979 1.9979 1.9997 1.9997 2.0364 2.0364 2.0399 2.0399 2.8263 2.8263 2.8285 2.8285 2.8675 2.8675 2.8719 2.8719 2.9237 2.9237 2.9255 2.9255 8.6638 8.6638 9.3121 9.3121 10.2510 10.2510 10.6705 10.6705 11.3845 11.3845 11.4275 11.4275 11.5390 11.5390 11.7149 11.7149 12.0127 12.0127 12.0310 12.0310 12.1613 12.1613 12.2723 12.2723 12.3599 12.3599 12.4475 12.4475 12.9020 12.9020 12.9512 12.9512 12.9944 12.9944 13.0970 13.0970 13.1414 13.1414 13.2295 13.2295 13.4187 13.4187 13.5824 13.5824 13.6761 13.6761 13.6981 13.6981 15.0057 15.0057 15.1369 15.1369 15.6073 15.6073 15.7124 15.7124 16.2668 16.2668 16.4243 16.4243 16.9471 16.9471 17.4874 17.4874 17.6782 17.6782 17.8525 17.8525 18.3147 18.3147 18.3815 18.3815 18.8784 18.8784 18.9697 18.9697 19.1717 19.1717 19.3932 19.3932 19.5827 19.5827 19.7574 19.7574 19.9404 19.9404 19.9800 19.9800 20.1205 20.1205 20.1881 20.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3123 ( 9661 PWs) bands (ev): -68.5237 -68.5237 -68.5236 -68.5236 -68.5065 -68.5065 -68.5065 -68.5065 -45.6590 -45.6590 -45.6588 -45.6588 -45.6569 -45.6569 -45.6568 -45.6568 -37.3541 -37.3541 -37.3538 -37.3538 -37.3138 -37.3138 -37.3137 -37.3137 -32.9399 -32.9399 -32.9393 -32.9393 -32.8584 -32.8584 -32.8580 -32.8580 -32.8369 -32.8369 -32.8367 -32.8367 -32.8159 -32.8159 -32.8155 -32.8155 -19.9593 -19.9593 -19.9576 -19.9576 -19.9491 -19.9491 -19.9457 -19.9457 -12.2615 -12.2615 -12.2548 -12.2548 -12.2389 -12.2389 -12.2273 -12.2273 -12.2004 -12.2004 -12.1968 -12.1968 -12.1664 -12.1664 -12.1617 -12.1617 2.0110 2.0110 2.0122 2.0122 2.0353 2.0353 2.0382 2.0382 2.8418 2.8418 2.8435 2.8435 2.8716 2.8716 2.8751 2.8751 2.9039 2.9039 2.9054 2.9054 8.9452 8.9452 9.5178 9.5178 10.5177 10.5177 10.8483 10.8483 11.5741 11.5741 11.6080 11.6080 11.6870 11.6870 11.8141 11.8141 12.0799 12.0799 12.1836 12.1836 12.2971 12.2971 12.3560 12.3560 12.5124 12.5124 12.6102 12.6102 12.7010 12.7010 12.8785 12.8785 12.8955 12.8955 12.9682 12.9682 13.1687 13.1687 13.3261 13.3261 13.4757 13.4757 13.5782 13.5782 13.6579 13.6579 13.6931 13.6931 14.9329 14.9329 15.0088 15.0088 15.5655 15.5655 15.6258 15.6258 16.2493 16.2493 16.3414 16.3414 17.0169 17.0169 17.4027 17.4027 17.6889 17.6889 17.7742 17.7742 18.1478 18.1478 18.3317 18.3317 18.4692 18.4692 18.8643 18.8643 18.9887 18.9887 19.2107 19.2107 19.3357 19.3357 19.5357 19.5357 19.7624 19.7624 19.9193 19.9193 20.1886 20.1886 20.4304 20.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6246 ( 9693 PWs) bands (ev): -68.5233 -68.5233 -68.5233 -68.5233 -68.5062 -68.5062 -68.5062 -68.5062 -45.6559 -45.6559 -45.6554 -45.6554 -45.6533 -45.6533 -45.6533 -45.6533 -37.3559 -37.3559 -37.3557 -37.3557 -37.3158 -37.3158 -37.3155 -37.3155 -32.9415 -32.9415 -32.9411 -32.9411 -32.8640 -32.8640 -32.8634 -32.8634 -32.8406 -32.8406 -32.8404 -32.8404 -32.8164 -32.8164 -32.8159 -32.8159 -19.9726 -19.9726 -19.9709 -19.9709 -19.9626 -19.9626 -19.9601 -19.9601 -12.2813 -12.2813 -12.2804 -12.2804 -12.2735 -12.2735 -12.2704 -12.2704 -12.2404 -12.2404 -12.2384 -12.2384 -12.1917 -12.1917 -12.1800 -12.1800 2.0269 2.0269 2.0285 2.0285 2.0333 2.0333 2.0352 2.0352 2.8593 2.8593 2.8624 2.8624 2.8790 2.8790 2.8815 2.8815 2.8892 2.8892 2.8909 2.8909 9.7029 9.7029 10.0784 10.0784 11.0387 11.0387 11.1880 11.1880 11.7193 11.7193 11.8417 11.8417 11.9295 11.9295 12.0020 12.0020 12.3193 12.3193 12.3719 12.3719 12.5284 12.5284 12.6220 12.6220 12.6420 12.6420 12.7297 12.7297 12.7806 12.7806 12.9421 12.9421 13.0575 13.0575 13.1551 13.1551 13.2413 13.2413 13.3806 13.3806 13.5131 13.5131 13.5309 13.5309 13.6932 13.6932 13.8219 13.8219 14.7397 14.7397 14.8863 14.8863 15.5029 15.5029 15.6415 15.6415 15.9801 15.9801 16.0499 16.0499 16.6172 16.6172 16.9552 16.9552 17.3044 17.3044 17.4922 17.4922 18.0357 18.0357 18.2013 18.2013 18.4693 18.4693 18.8202 18.8202 18.9363 18.9363 19.0404 19.0404 19.1975 19.1975 19.4512 19.4512 19.7111 19.7111 19.7750 19.7750 19.8813 19.8813 20.3880 20.3880 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 0.9703 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9369 ( 9680 PWs) bands (ev): -68.5230 -68.5230 -68.5230 -68.5230 -68.5059 -68.5059 -68.5059 -68.5059 -45.6534 -45.6534 -45.6528 -45.6528 -45.6505 -45.6505 -45.6504 -45.6504 -37.3572 -37.3572 -37.3571 -37.3571 -37.3174 -37.3174 -37.3170 -37.3170 -32.9430 -32.9430 -32.9426 -32.9426 -32.8686 -32.8686 -32.8677 -32.8677 -32.8434 -32.8434 -32.8433 -32.8433 -32.8166 -32.8166 -32.8161 -32.8161 -19.9832 -19.9832 -19.9817 -19.9817 -19.9736 -19.9736 -19.9720 -19.9720 -12.3320 -12.3320 -12.3305 -12.3305 -12.3289 -12.3289 -12.3273 -12.3273 -12.2348 -12.2348 -12.2304 -12.2304 -12.1888 -12.1888 -12.1768 -12.1768 2.0244 2.0244 2.0280 2.0280 2.0344 2.0344 2.0377 2.0377 2.8259 2.8259 2.8306 2.8306 2.8850 2.8850 2.8889 2.8889 2.9354 2.9354 2.9373 2.9373 10.6337 10.6337 10.7753 10.7753 11.3382 11.3382 11.4327 11.4327 11.6837 11.6837 11.7218 11.7218 11.8716 11.8716 11.9076 11.9076 12.2030 12.2030 12.3285 12.3285 12.5425 12.5425 12.5799 12.5799 12.7438 12.7438 12.8485 12.8485 13.0213 13.0213 13.0666 13.0666 13.2293 13.2293 13.4460 13.4460 13.6270 13.6270 13.6877 13.6877 13.8354 13.8354 14.1665 14.1665 14.2174 14.2174 14.3243 14.3243 14.8929 14.8929 14.9307 14.9307 15.1483 15.1483 15.2625 15.2625 15.6227 15.6227 15.6913 15.6913 16.2973 16.2973 16.3297 16.3297 16.5006 16.5006 16.6525 16.6525 17.6576 17.6576 17.8720 17.8720 18.3200 18.3200 18.5757 18.5757 18.9144 18.9144 19.0494 19.0494 19.1714 19.1714 19.3642 19.3642 20.1440 20.1440 20.1581 20.1581 20.5310 20.5310 20.5948 20.5948 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 0.7096 0.7096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.6646 ev ! total energy = -1819.40907629 Ry Harris-Foulkes estimate = -1819.40907629 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -597.61665478 Ry hartree contribution = 384.32478969 Ry xc contribution = -382.27287549 Ry ewald contribution = -1223.84404254 Ry smearing contrib. (-TS) = -0.00029317 Ry convergence has been achieved in 10 iterations Writing output data file Hf2InPd2.save init_run : 4.20s CPU 4.45s WALL ( 1 calls) electrons : 121.54s CPU 124.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 3.61s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 103.30s CPU 104.33s WALL ( 10 calls) sum_band : 15.90s CPU 16.84s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 2.26s CPU 3.24s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 252 calls) cegterg : 100.94s CPU 101.94s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.56s WALL ( 120 calls) addusdens : 1.12s CPU 1.97s WALL ( 10 calls) Called by *egterg: h_psi : 62.22s CPU 63.20s WALL ( 533 calls) s_psi : 5.99s CPU 5.90s WALL ( 533 calls) g_psi : 0.05s CPU 0.06s WALL ( 401 calls) cdiaghg : 27.15s CPU 27.22s WALL ( 521 calls) cegterg:over : 3.60s CPU 3.65s WALL ( 401 calls) cegterg:upda : 2.26s CPU 2.24s WALL ( 401 calls) cegterg:last : 0.96s CPU 0.96s WALL ( 120 calls) cdiaghg:chol : 1.22s CPU 1.20s WALL ( 521 calls) cdiaghg:inve : 0.91s CPU 0.95s WALL ( 521 calls) cdiaghg:para : 2.00s CPU 2.04s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 53.34s CPU 54.35s WALL ( 533 calls) h_psi:vnl : 8.71s CPU 8.73s WALL ( 533 calls) add_vuspsi : 4.60s CPU 4.64s WALL ( 533 calls) General routines calbec : 5.65s CPU 5.64s WALL ( 653 calls) fft : 0.37s CPU 0.40s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 61.31s CPU 62.68s WALL ( 262112 calls) interpolate : 0.10s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 41.44s CPU 42.31s WALL ( 262521 calls) PWSCF : 2m13.88s CPU 2m25.33s WALL This run was terminated on: 23:10: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=