Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:43:25 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 61 45 12 1721 1097 160 Max 62 46 13 1724 1116 165 Sum 4421 3297 917 123999 79821 11631 bravais-lattice index = 14 lattice parameter (alat) = 13.8347 a.u. unit-cell volume = 1487.6338 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 13.834684 celldm(2)= 1.000000 celldm(3)= 0.561808 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 0.561808 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.779966 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Re 15.00 186.20700 Re( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] 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 inv. 180 deg rotation - cart. axis [1,-1,0] 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3559932), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7119864), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3559932), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.7119864), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.3559932), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.7119864), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.3559932), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -0.7119864), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.2000000), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -0.4000000), wk = 0.0888889 Dense grid: 123999 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 79821 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 274, 190) NL pseudopotentials 1.00 Mb ( 137, 476) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1723) G-vector shells 0.01 Mb ( 876) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 274, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.76 Mb ( 476, 2, 190) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 157.98714, renormalised to 158.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.1 total cpu time spent up to now is 35.6 secs total energy = -1640.53521550 Ry Harris-Foulkes estimate = -1640.86139748 Ry estimated scf accuracy < 0.53200663 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 2.6 total cpu time spent up to now is 52.0 secs total energy = -1640.53784300 Ry Harris-Foulkes estimate = -1640.77574003 Ry estimated scf accuracy < 0.42966146 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 68.1 secs total energy = -1640.63508040 Ry Harris-Foulkes estimate = -1640.72980929 Ry estimated scf accuracy < 0.26144280 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.2 total cpu time spent up to now is 82.7 secs total energy = -1640.68002259 Ry Harris-Foulkes estimate = -1640.68360353 Ry estimated scf accuracy < 0.00798992 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-06, avg # of iterations = 4.5 total cpu time spent up to now is 100.6 secs total energy = -1640.68189840 Ry Harris-Foulkes estimate = -1640.68199709 Ry estimated scf accuracy < 0.00019759 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.8 total cpu time spent up to now is 117.4 secs total energy = -1640.68191058 Ry Harris-Foulkes estimate = -1640.68201825 Ry estimated scf accuracy < 0.00025993 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 132.5 secs total energy = -1640.68194082 Ry Harris-Foulkes estimate = -1640.68202009 Ry estimated scf accuracy < 0.00035292 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 144.9 secs total energy = -1640.68197662 Ry Harris-Foulkes estimate = -1640.68198024 Ry estimated scf accuracy < 0.00000786 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.4 total cpu time spent up to now is 159.3 secs total energy = -1640.68197863 Ry Harris-Foulkes estimate = -1640.68198081 Ry estimated scf accuracy < 0.00000769 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.7 total cpu time spent up to now is 172.8 secs total energy = -1640.68197965 Ry Harris-Foulkes estimate = -1640.68197966 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 4.2 total cpu time spent up to now is 190.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9983 PWs) bands (ev): -61.1723 -61.1723 -61.1297 -61.1297 -61.1051 -61.1051 -61.1050 -61.1050 -61.1032 -61.1032 -61.0622 -61.0622 -61.0622 -61.0622 -61.0604 -61.0604 -31.1509 -31.1509 -31.1420 -31.1420 -31.1359 -31.1359 -31.0612 -31.0612 -31.0430 -31.0430 -31.0422 -31.0422 -30.9690 -30.9690 -30.8752 -30.8752 -23.1850 -23.1850 -23.1835 -23.1835 -20.6597 -20.6597 -20.5096 -20.5096 -20.4693 -20.4693 -20.4076 -20.4076 -20.3193 -20.3193 -20.2802 -20.2802 -20.2133 -20.2133 -20.1370 -20.1370 -20.0802 -20.0802 -20.0705 -20.0705 -20.0598 -20.0598 -20.0190 -20.0190 -19.9400 -19.9400 -19.8629 -19.8629 -19.7361 -19.7361 -19.7225 -19.7225 -4.2615 -4.2615 -4.2574 -4.2574 -2.8773 -2.8773 -2.8617 -2.8617 -2.8218 -2.8218 -2.8194 -2.8194 7.4297 7.4297 9.3033 9.3033 9.4240 9.4240 9.8601 9.8601 11.0105 11.0105 12.6926 12.6926 12.7303 12.7303 13.0366 13.0366 13.0677 13.0677 13.1918 13.1918 13.3494 13.3494 13.4814 13.4814 13.5105 13.5105 14.1618 14.1618 14.1757 14.1757 14.2591 14.2591 14.3326 14.3326 14.7176 14.7176 15.2440 15.2440 15.3138 15.3138 15.5882 15.5882 15.9497 15.9497 15.9546 15.9546 16.0390 16.0390 16.1007 16.1007 16.1926 16.1926 16.2506 16.2506 16.2844 16.2844 16.5053 16.5053 16.5167 16.5167 16.5533 16.5533 17.1586 17.1586 17.3557 17.3557 17.8038 17.8038 18.0487 18.0487 18.1100 18.1100 18.2289 18.2289 18.6062 18.6062 18.8782 18.8782 19.2151 19.2151 19.3761 19.3761 19.4812 19.4812 19.6856 19.6856 19.7024 19.7024 19.9342 19.9342 20.0015 20.0015 20.4702 20.4702 20.6398 20.6398 20.8428 20.8428 20.9396 20.9396 21.4760 21.4760 22.2460 22.2460 22.2975 22.2975 22.4093 22.4093 22.4964 22.4964 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 0.7831 0.7831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3560 ( 9958 PWs) bands (ev): -61.1657 -61.1657 -61.1232 -61.1232 -61.1097 -61.1097 -61.1049 -61.1049 -61.1049 -61.1049 -61.0670 -61.0670 -61.0622 -61.0622 -61.0621 -61.0621 -31.1419 -31.1419 -31.1372 -31.1372 -31.1340 -31.1340 -31.0445 -31.0445 -31.0436 -31.0436 -31.0426 -31.0426 -30.9872 -30.9872 -30.8938 -30.8938 -23.1834 -23.1834 -23.1821 -23.1821 -20.6532 -20.6532 -20.5525 -20.5525 -20.4548 -20.4548 -20.3693 -20.3693 -20.3492 -20.3492 -20.2446 -20.2446 -20.2258 -20.2258 -20.1383 -20.1383 -20.1158 -20.1158 -20.0802 -20.0802 -20.0456 -20.0456 -20.0126 -20.0126 -19.9117 -19.9117 -19.8730 -19.8730 -19.7415 -19.7415 -19.7300 -19.7300 -4.2678 -4.2678 -4.2647 -4.2647 -2.8715 -2.8715 -2.8616 -2.8616 -2.8436 -2.8436 -2.8423 -2.8423 7.8845 7.8845 9.4766 9.4766 9.5714 9.5714 9.8554 9.8554 11.4875 11.4875 12.5113 12.5113 12.7025 12.7025 12.7472 12.7472 12.9077 12.9077 13.2293 13.2293 13.7296 13.7296 13.8605 13.8605 13.8906 13.8906 13.9402 13.9402 14.3294 14.3294 14.6367 14.6367 14.6567 14.6567 14.6836 14.6836 15.1967 15.1967 15.2688 15.2688 15.5327 15.5327 15.5429 15.5429 15.5942 15.5942 15.8552 15.8552 15.9488 15.9488 16.1061 16.1061 16.1119 16.1119 16.2046 16.2046 16.4462 16.4462 16.4730 16.4730 16.8591 16.8591 16.9200 16.9200 17.4404 17.4404 17.7150 17.7150 17.7334 17.7334 18.0183 18.0183 18.0437 18.0437 18.4183 18.4183 18.9309 18.9309 19.3257 19.3257 19.3659 19.3659 19.4554 19.4554 19.7230 19.7230 19.8466 19.8466 20.0295 20.0295 20.1433 20.1433 20.3531 20.3531 20.7046 20.7046 20.7182 20.7182 21.0031 21.0031 21.2610 21.2610 21.6617 21.6617 21.8782 21.8782 21.9034 21.9034 22.3441 22.3441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7120 ( 9950 PWs) bands (ev): -61.1483 -61.1483 -61.1269 -61.1269 -61.1059 -61.1059 -61.1049 -61.1049 -61.1048 -61.1048 -61.0844 -61.0844 -61.0621 -61.0621 -61.0621 -61.0621 -31.1413 -31.1413 -31.1395 -31.1395 -31.0899 -31.0899 -31.0444 -31.0444 -31.0441 -31.0441 -31.0336 -31.0336 -30.9988 -30.9988 -30.9415 -30.9415 -23.1806 -23.1806 -23.1800 -23.1800 -20.6314 -20.6314 -20.5970 -20.5970 -20.4182 -20.4182 -20.3992 -20.3992 -20.2999 -20.2999 -20.2750 -20.2750 -20.2386 -20.2386 -20.2325 -20.2325 -20.0495 -20.0495 -20.0463 -20.0463 -20.0301 -20.0301 -19.9706 -19.9706 -19.9297 -19.9297 -19.9145 -19.9145 -19.7524 -19.7524 -19.7324 -19.7324 -4.2786 -4.2786 -4.2775 -4.2775 -2.8881 -2.8881 -2.8874 -2.8874 -2.8541 -2.8541 -2.8492 -2.8492 9.0205 9.0205 9.7711 9.7711 9.7765 9.7765 9.8538 9.8538 11.7931 11.7931 12.0550 12.0550 12.5219 12.5219 12.5813 12.5813 12.7931 12.7931 13.7977 13.7977 14.0757 14.0757 14.2417 14.2417 14.2477 14.2477 14.3933 14.3933 14.5119 14.5119 14.5697 14.5697 14.6180 14.6180 14.9073 14.9073 15.0794 15.0794 15.1929 15.1929 15.6016 15.6016 15.6628 15.6628 15.9194 15.9194 16.0114 16.0114 16.0284 16.0284 16.1024 16.1024 16.1121 16.1121 16.4763 16.4763 16.5116 16.5116 16.6261 16.6261 16.6468 16.6468 16.8324 16.8324 16.8394 16.8394 17.1042 17.1042 17.1257 17.1257 17.3210 17.3210 17.5186 17.5186 17.6927 17.6927 17.6930 17.6930 18.3616 18.3616 19.3155 19.3155 19.3486 19.3486 19.7174 19.7174 19.7637 19.7637 20.2331 20.2331 20.2915 20.2915 20.3178 20.3178 20.5462 20.5462 20.8022 20.8022 20.8719 20.8719 21.1429 21.1429 21.4553 21.4553 21.6049 21.6049 21.7768 21.7768 22.2036 22.2037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9950 PWs) bands (ev): -61.1654 -61.1654 -61.1468 -61.1468 -61.1045 -61.1045 -61.1036 -61.1036 -61.0878 -61.0878 -61.0692 -61.0692 -61.0616 -61.0616 -61.0608 -61.0608 -31.1484 -31.1484 -31.1426 -31.1426 -31.1222 -31.1222 -31.0793 -31.0793 -31.0560 -31.0560 -31.0468 -31.0468 -30.9329 -30.9329 -30.8911 -30.8911 -23.1847 -23.1847 -23.1838 -23.1838 -20.6153 -20.6153 -20.5100 -20.5100 -20.4918 -20.4918 -20.4349 -20.4349 -20.3779 -20.3779 -20.2898 -20.2898 -20.1915 -20.1915 -20.1506 -20.1506 -20.0976 -20.0976 -20.0655 -20.0655 -20.0042 -20.0042 -19.9620 -19.9620 -19.9199 -19.9199 -19.8291 -19.8291 -19.7887 -19.7887 -19.7577 -19.7577 -4.2608 -4.2608 -4.2588 -4.2588 -2.8742 -2.8742 -2.8664 -2.8664 -2.8215 -2.8215 -2.8202 -2.8202 7.7899 7.7899 8.6809 8.6809 9.4629 9.4629 9.7098 9.7098 11.6226 11.6226 12.3729 12.3729 12.7286 12.7286 13.1483 13.1483 13.2269 13.2269 13.2750 13.2750 13.3255 13.3255 13.5563 13.5563 13.7307 13.7307 13.8682 13.8682 13.9108 13.9108 14.0140 14.0140 14.1713 14.1713 14.9430 14.9430 15.1001 15.1001 15.1705 15.1705 15.4824 15.4824 15.5953 15.5953 15.8688 15.8688 16.0158 16.0158 16.2335 16.2335 16.4429 16.4429 16.5122 16.5122 16.5546 16.5546 16.7613 16.7613 16.7786 16.7786 17.0599 17.0599 17.1094 17.1094 17.2205 17.2205 17.4214 17.4214 17.6409 17.6409 18.0531 18.0531 18.3098 18.3098 18.5540 18.5540 18.9146 18.9146 19.1025 19.1025 19.6186 19.6186 19.7975 19.7975 19.8289 19.8289 19.9202 19.9202 20.0136 20.0136 20.1702 20.1702 20.5974 20.5974 20.7112 20.7112 20.8526 20.8526 20.9011 20.9011 21.1987 21.1987 21.3674 21.3674 22.0562 22.0562 22.4254 22.4254 22.6045 22.6046 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3560 ( 9985 PWs) bands (ev): -61.1590 -61.1590 -61.1411 -61.1411 -61.1086 -61.1086 -61.1063 -61.1063 -61.0870 -61.0870 -61.0689 -61.0689 -61.0658 -61.0658 -61.0633 -61.0633 -31.1386 -31.1386 -31.1355 -31.1355 -31.1233 -31.1233 -31.0816 -31.0816 -31.0443 -31.0443 -31.0431 -31.0431 -30.9495 -30.9495 -30.9090 -30.9090 -23.1832 -23.1832 -23.1822 -23.1822 -20.6191 -20.6191 -20.5249 -20.5249 -20.5098 -20.5098 -20.4201 -20.4201 -20.3391 -20.3391 -20.2904 -20.2904 -20.1748 -20.1748 -20.1411 -20.1411 -20.1300 -20.1300 -20.1174 -20.1174 -19.9945 -19.9945 -19.9283 -19.9283 -19.9059 -19.9059 -19.8466 -19.8466 -19.7986 -19.7986 -19.7582 -19.7582 -4.2678 -4.2678 -4.2653 -4.2653 -2.8704 -2.8704 -2.8634 -2.8634 -2.8449 -2.8449 -2.8420 -2.8420 8.2107 8.2107 8.9902 8.9902 9.5849 9.5849 9.7544 9.7544 11.8742 11.8742 12.3080 12.3080 12.7612 12.7612 12.9568 12.9568 13.1779 13.1779 13.3365 13.3365 13.4397 13.4397 13.6742 13.6742 13.7259 13.7259 13.9917 13.9917 14.2630 14.2630 14.3692 14.3692 14.6703 14.6703 14.8071 14.8071 14.8778 14.8778 15.1246 15.1246 15.3826 15.3826 15.5187 15.5187 15.6425 15.6425 15.7140 15.7140 16.0435 16.0435 16.1153 16.1153 16.4676 16.4676 16.5154 16.5154 16.7261 16.7261 16.8664 16.8664 17.0252 17.0252 17.0810 17.0810 17.3425 17.3425 17.4922 17.4922 17.6225 17.6225 17.7483 17.7483 18.1913 18.1913 18.4775 18.4775 18.7076 18.7076 18.9396 18.9396 19.2544 19.2544 19.5198 19.5198 19.7001 19.7001 19.9929 19.9929 20.1962 20.1962 20.3554 20.3554 20.3876 20.3876 20.6741 20.6741 20.8556 20.8556 21.1208 21.1208 21.2934 21.2934 21.5884 21.5884 21.8050 21.8050 21.9359 21.9359 22.2797 22.2798 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7120 ( 9976 PWs) bands (ev): -61.1426 -61.1426 -61.1270 -61.1270 -61.1231 -61.1231 -61.1131 -61.1131 -61.0838 -61.0838 -61.0762 -61.0762 -61.0679 -61.0679 -61.0661 -61.0661 -31.1317 -31.1317 -31.1264 -31.1264 -31.1083 -31.1083 -31.0893 -31.0893 -31.0273 -31.0273 -31.0067 -31.0067 -30.9896 -30.9896 -30.9543 -30.9543 -23.1809 -23.1809 -23.1797 -23.1797 -20.6225 -20.6225 -20.5374 -20.5374 -20.5197 -20.5197 -20.3931 -20.3931 -20.3103 -20.3103 -20.2875 -20.2875 -20.2322 -20.2322 -20.2091 -20.2091 -20.1026 -20.1026 -20.0575 -20.0575 -19.9637 -19.9637 -19.9266 -19.9266 -19.9128 -19.9128 -19.8678 -19.8678 -19.8214 -19.8214 -19.7536 -19.7536 -4.2797 -4.2797 -4.2766 -4.2766 -2.8904 -2.8904 -2.8860 -2.8860 -2.8529 -2.8529 -2.8503 -2.8503 9.2285 9.2285 9.6051 9.6051 9.7714 9.7714 9.8487 9.8487 11.7918 11.7918 11.9541 11.9541 12.4358 12.4358 12.6116 12.6116 13.1406 13.1406 13.5797 13.5797 13.8108 13.8108 13.8685 13.8685 14.3098 14.3098 14.3880 14.3880 14.4578 14.4578 14.6097 14.6097 14.8789 14.8789 15.0145 15.0145 15.2511 15.2511 15.3708 15.3708 15.4483 15.4483 15.6456 15.6456 15.7394 15.7394 15.8226 15.8226 16.0092 16.0092 16.1210 16.1210 16.2947 16.2947 16.4633 16.4633 16.6055 16.6055 16.6490 16.6490 16.7775 16.7775 16.8039 16.8039 16.9685 16.9685 17.0782 17.0782 17.1976 17.1976 17.3755 17.3755 17.5668 17.5668 17.8026 17.8026 17.9841 17.9841 18.3231 18.3231 18.6634 18.6634 18.9331 18.9331 19.8434 19.8434 19.8920 19.8920 20.2303 20.2303 20.3377 20.3377 20.5043 20.5043 20.6153 20.6153 20.8102 20.8102 20.9403 20.9403 21.2440 21.2440 21.4021 21.4021 21.4704 21.4704 21.5400 21.5400 22.0424 22.0424 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 0.0511 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9945 PWs) bands (ev): -61.1614 -61.1614 -61.1523 -61.1523 -61.1050 -61.1050 -61.1042 -61.1042 -61.0812 -61.0812 -61.0720 -61.0720 -61.0622 -61.0622 -61.0614 -61.0614 -31.1447 -31.1447 -31.1392 -31.1392 -31.1217 -31.1217 -31.0996 -31.0996 -31.0491 -31.0491 -31.0424 -31.0424 -30.9217 -30.9217 -30.9008 -30.9008 -23.1845 -23.1845 -23.1839 -23.1839 -20.6106 -20.6106 -20.5636 -20.5636 -20.4729 -20.4729 -20.4479 -20.4479 -20.3220 -20.3220 -20.2187 -20.2187 -20.1928 -20.1928 -20.1761 -20.1761 -20.1296 -20.1296 -20.0789 -20.0789 -19.9914 -19.9914 -19.9701 -19.9701 -19.9459 -19.9459 -19.8902 -19.8902 -19.7577 -19.7577 -19.7177 -19.7177 -4.2607 -4.2607 -4.2596 -4.2596 -2.8737 -2.8737 -2.8698 -2.8698 -2.8207 -2.8207 -2.8201 -2.8201 8.1085 8.1085 8.7812 8.7812 9.0352 9.0352 9.4188 9.4188 12.0354 12.0354 12.3347 12.3347 12.8147 12.8147 12.9607 12.9607 13.0639 13.0639 13.1202 13.1202 13.2330 13.2330 13.3850 13.3850 13.8447 13.8447 13.8802 13.8802 14.1636 14.1636 14.3233 14.3233 14.5038 14.5038 14.5973 14.5973 14.8936 14.8936 15.1889 15.1889 15.6976 15.6976 15.8890 15.8890 16.0719 16.0719 16.2149 16.2149 16.2480 16.2480 16.2893 16.2893 16.3622 16.3622 16.5253 16.5253 16.5569 16.5569 16.6268 16.6268 16.8699 16.8699 17.1153 17.1153 17.1809 17.1809 17.3044 17.3044 17.9656 17.9656 18.0470 18.0470 18.2402 18.2402 18.8351 18.8351 19.1344 19.1344 19.2897 19.2897 19.5489 19.5489 19.8340 19.8340 19.9827 19.9827 20.0635 20.0635 20.0659 20.0659 20.2663 20.2663 20.4354 20.4354 20.5457 20.5457 20.7013 20.7013 20.8606 20.8606 20.8842 20.8842 21.0157 21.0157 21.6257 21.6257 21.8941 21.8941 22.5721 22.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3560 ( 9975 PWs) bands (ev): -61.1555 -61.1555 -61.1469 -61.1469 -61.1070 -61.1070 -61.1050 -61.1050 -61.0843 -61.0843 -61.0752 -61.0752 -61.0638 -61.0638 -61.0622 -61.0622 -31.1398 -31.1398 -31.1375 -31.1375 -31.1125 -31.1125 -31.0928 -31.0928 -31.0437 -31.0437 -31.0429 -31.0429 -30.9379 -30.9379 -30.9179 -30.9179 -23.1831 -23.1831 -23.1823 -23.1823 -20.6261 -20.6261 -20.5849 -20.5849 -20.4544 -20.4544 -20.4088 -20.4088 -20.3133 -20.3133 -20.2486 -20.2486 -20.1921 -20.1921 -20.1513 -20.1513 -20.1302 -20.1302 -20.1190 -20.1190 -20.0268 -20.0268 -19.9572 -19.9572 -19.9120 -19.9120 -19.8833 -19.8833 -19.7675 -19.7675 -19.7230 -19.7230 -4.2676 -4.2676 -4.2660 -4.2660 -2.8703 -2.8703 -2.8662 -2.8662 -2.8437 -2.8437 -2.8420 -2.8420 8.4912 8.4912 9.0667 9.0667 9.2634 9.2634 9.5487 9.5487 11.9790 11.9790 12.0963 12.0963 13.0021 13.0021 13.1610 13.1610 13.2211 13.2211 13.3128 13.3128 13.3959 13.3959 13.5638 13.5638 13.7863 13.7863 13.8430 13.8430 14.0241 14.0241 14.4231 14.4231 14.6027 14.6027 14.8720 14.8720 15.0219 15.0219 15.1364 15.1364 15.4619 15.4619 15.6605 15.6605 15.8104 15.8104 15.8797 15.8797 15.9847 15.9847 16.1307 16.1307 16.3266 16.3266 16.4253 16.4253 16.8929 16.8929 16.9161 16.9161 17.0805 17.0805 17.1724 17.1724 17.2493 17.2493 17.4458 17.4458 17.5370 17.5370 17.6535 17.6535 18.4033 18.4033 18.4249 18.4249 18.5945 18.5945 18.6570 18.6570 19.2107 19.2107 19.4970 19.4970 19.6605 19.6605 20.1693 20.1693 20.2783 20.2783 20.3319 20.3319 20.4718 20.4718 20.5326 20.5326 20.8752 20.8752 21.1147 21.1147 21.1678 21.1678 21.3913 21.3913 21.5516 21.5516 21.7407 21.7407 22.2052 22.2057 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 0.8945 0.8945 0.0792 0.0792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7120 ( 9986 PWs) bands (ev): -61.1417 -61.1417 -61.1354 -61.1354 -61.1161 -61.1161 -61.1049 -61.1049 -61.0930 -61.0930 -61.0799 -61.0799 -61.0668 -61.0668 -61.0622 -61.0622 -31.1406 -31.1406 -31.1297 -31.1297 -31.0988 -31.0988 -31.0690 -31.0690 -31.0443 -31.0443 -31.0204 -31.0204 -30.9728 -30.9728 -30.9580 -30.9580 -23.1808 -23.1808 -23.1799 -23.1799 -20.6408 -20.6408 -20.6026 -20.6026 -20.4301 -20.4301 -20.3474 -20.3474 -20.3150 -20.3150 -20.2578 -20.2578 -20.2316 -20.2316 -20.2103 -20.2103 -20.1418 -20.1418 -20.0921 -20.0921 -19.9965 -19.9965 -19.9467 -19.9467 -19.9058 -19.9058 -19.8871 -19.8871 -19.7824 -19.7824 -19.7300 -19.7300 -4.2794 -4.2794 -4.2772 -4.2772 -2.8898 -2.8898 -2.8866 -2.8866 -2.8526 -2.8526 -2.8513 -2.8513 9.3803 9.3803 9.6250 9.6250 9.6909 9.6909 9.7957 9.7957 11.6418 11.6418 11.8232 11.8232 12.5457 12.5457 12.6684 12.6684 13.4279 13.4279 13.4916 13.4916 13.7864 13.7864 13.9015 13.9015 14.0442 14.0442 14.1387 14.1387 14.5229 14.5229 14.8240 14.8240 14.9276 14.9276 15.0538 15.0538 15.1430 15.1430 15.3285 15.3285 15.4992 15.4992 15.5608 15.5608 15.8860 15.8860 15.9506 15.9506 16.0138 16.0138 16.1075 16.1075 16.2271 16.2271 16.3469 16.3469 16.4856 16.4856 16.5829 16.5829 16.9033 16.9033 17.0547 17.0547 17.1524 17.1524 17.2277 17.2277 17.3577 17.3577 17.5108 17.5108 17.5737 17.5737 17.7655 17.7655 17.9865 17.9865 18.1643 18.1643 18.6165 18.6165 18.9625 18.9625 19.2574 19.2574 19.8638 19.8638 19.9808 19.9808 20.1198 20.1198 20.3597 20.3597 20.6072 20.6072 20.7931 20.7931 20.9144 20.9144 21.2321 21.2321 21.4216 21.4216 21.6088 21.6088 21.8059 21.8059 22.0792 22.0792 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 0.6283 0.6283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9945 PWs) bands (ev): -61.1614 -61.1614 -61.1523 -61.1523 -61.1049 -61.1049 -61.1043 -61.1043 -61.0812 -61.0812 -61.0720 -61.0720 -61.0622 -61.0622 -61.0615 -61.0615 -31.1448 -31.1448 -31.1391 -31.1391 -31.1217 -31.1217 -31.0996 -31.0996 -31.0492 -31.0492 -31.0424 -31.0424 -30.9217 -30.9217 -30.9008 -30.9008 -23.1845 -23.1845 -23.1839 -23.1839 -20.6106 -20.6106 -20.5637 -20.5637 -20.4729 -20.4729 -20.4479 -20.4479 -20.3220 -20.3220 -20.2187 -20.2187 -20.1928 -20.1928 -20.1761 -20.1761 -20.1296 -20.1296 -20.0790 -20.0790 -19.9914 -19.9914 -19.9701 -19.9701 -19.9459 -19.9459 -19.8902 -19.8902 -19.7577 -19.7577 -19.7177 -19.7177 -4.2607 -4.2607 -4.2596 -4.2596 -2.8737 -2.8737 -2.8698 -2.8698 -2.8209 -2.8209 -2.8199 -2.8199 8.1085 8.1085 8.7813 8.7813 9.0351 9.0351 9.4188 9.4188 12.0354 12.0354 12.3347 12.3347 12.8147 12.8147 12.9607 12.9607 13.0639 13.0639 13.1202 13.1202 13.2330 13.2330 13.3850 13.3850 13.8448 13.8448 13.8802 13.8802 14.1636 14.1636 14.3232 14.3232 14.5038 14.5038 14.5973 14.5973 14.8937 14.8937 15.1890 15.1890 15.6976 15.6976 15.8889 15.8889 16.0718 16.0718 16.2149 16.2149 16.2480 16.2480 16.2894 16.2894 16.3622 16.3622 16.5253 16.5253 16.5569 16.5569 16.6268 16.6268 16.8700 16.8700 17.1153 17.1153 17.1810 17.1810 17.3044 17.3044 17.9656 17.9656 18.0470 18.0470 18.2402 18.2402 18.8351 18.8351 19.1344 19.1344 19.2897 19.2897 19.5489 19.5489 19.8339 19.8339 19.9827 19.9827 20.0635 20.0635 20.0659 20.0659 20.2663 20.2663 20.4354 20.4354 20.5457 20.5457 20.7012 20.7012 20.8605 20.8605 20.8842 20.8842 21.0157 21.0157 21.6257 21.6257 21.8941 21.8941 22.5721 22.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.3560 ( 9975 PWs) bands (ev): -61.1555 -61.1555 -61.1469 -61.1469 -61.1070 -61.1070 -61.1049 -61.1049 -61.0843 -61.0843 -61.0753 -61.0753 -61.0639 -61.0639 -61.0621 -61.0621 -31.1397 -31.1397 -31.1375 -31.1375 -31.1125 -31.1125 -31.0928 -31.0928 -31.0437 -31.0437 -31.0429 -31.0429 -30.9379 -30.9379 -30.9179 -30.9179 -23.1831 -23.1831 -23.1823 -23.1823 -20.6261 -20.6261 -20.5850 -20.5850 -20.4545 -20.4545 -20.4088 -20.4088 -20.3133 -20.3133 -20.2486 -20.2486 -20.1920 -20.1920 -20.1514 -20.1514 -20.1302 -20.1302 -20.1190 -20.1190 -20.0268 -20.0268 -19.9572 -19.9572 -19.9120 -19.9120 -19.8833 -19.8833 -19.7675 -19.7675 -19.7230 -19.7230 -4.2676 -4.2676 -4.2660 -4.2660 -2.8703 -2.8703 -2.8662 -2.8662 -2.8438 -2.8438 -2.8418 -2.8418 8.4911 8.4911 9.0668 9.0668 9.2633 9.2633 9.5487 9.5487 11.9790 11.9790 12.0963 12.0963 13.0021 13.0021 13.1610 13.1610 13.2211 13.2211 13.3128 13.3128 13.3959 13.3959 13.5638 13.5638 13.7863 13.7863 13.8429 13.8429 14.0241 14.0241 14.4231 14.4231 14.6027 14.6027 14.8720 14.8720 15.0219 15.0219 15.1364 15.1364 15.4619 15.4619 15.6605 15.6605 15.8104 15.8104 15.8797 15.8797 15.9847 15.9847 16.1307 16.1307 16.3266 16.3266 16.4253 16.4253 16.8929 16.8929 16.9162 16.9162 17.0805 17.0805 17.1724 17.1724 17.2493 17.2493 17.4458 17.4458 17.5370 17.5370 17.6535 17.6535 18.4033 18.4033 18.4249 18.4249 18.5945 18.5945 18.6570 18.6570 19.2107 19.2107 19.4970 19.4970 19.6604 19.6604 20.1694 20.1694 20.2783 20.2783 20.3319 20.3319 20.4718 20.4718 20.5326 20.5326 20.8751 20.8751 21.1147 21.1147 21.1678 21.1678 21.3913 21.3913 21.5516 21.5516 21.7407 21.7407 22.2053 22.2055 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 0.8945 0.8945 0.0791 0.0791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.7120 ( 9986 PWs) bands (ev): -61.1416 -61.1416 -61.1354 -61.1354 -61.1161 -61.1161 -61.1049 -61.1049 -61.0929 -61.0929 -61.0799 -61.0799 -61.0668 -61.0668 -61.0621 -61.0621 -31.1406 -31.1406 -31.1297 -31.1297 -31.0989 -31.0989 -31.0689 -31.0689 -31.0442 -31.0442 -31.0205 -31.0205 -30.9728 -30.9728 -30.9580 -30.9580 -23.1808 -23.1808 -23.1799 -23.1799 -20.6407 -20.6407 -20.6026 -20.6026 -20.4301 -20.4301 -20.3474 -20.3474 -20.3150 -20.3150 -20.2578 -20.2578 -20.2316 -20.2316 -20.2103 -20.2103 -20.1418 -20.1418 -20.0921 -20.0921 -19.9965 -19.9965 -19.9468 -19.9468 -19.9058 -19.9058 -19.8871 -19.8871 -19.7824 -19.7824 -19.7300 -19.7300 -4.2794 -4.2794 -4.2772 -4.2772 -2.8898 -2.8898 -2.8866 -2.8866 -2.8527 -2.8527 -2.8512 -2.8512 9.3803 9.3803 9.6251 9.6251 9.6908 9.6908 9.7957 9.7957 11.6418 11.6418 11.8232 11.8232 12.5457 12.5457 12.6684 12.6684 13.4279 13.4279 13.4916 13.4916 13.7863 13.7863 13.9015 13.9015 14.0443 14.0443 14.1387 14.1387 14.5229 14.5229 14.8240 14.8240 14.9276 14.9276 15.0538 15.0538 15.1431 15.1431 15.3285 15.3285 15.4992 15.4992 15.5608 15.5608 15.8860 15.8860 15.9506 15.9506 16.0138 16.0138 16.1075 16.1075 16.2271 16.2271 16.3469 16.3469 16.4856 16.4856 16.5829 16.5829 16.9033 16.9033 17.0547 17.0547 17.1524 17.1524 17.2277 17.2277 17.3577 17.3577 17.5108 17.5108 17.5738 17.5738 17.7655 17.7655 17.9865 17.9865 18.1643 18.1643 18.6165 18.6165 18.9625 18.9625 19.2574 19.2574 19.8638 19.8638 19.9808 19.9808 20.1198 20.1198 20.3597 20.3597 20.6072 20.6072 20.7931 20.7931 20.9144 20.9144 21.2320 21.2320 21.4217 21.4217 21.6088 21.6088 21.8059 21.8059 22.0792 22.0792 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 0.6282 0.6282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.6236 ev ! total energy = -1640.68197967 Ry Harris-Foulkes estimate = -1640.68197968 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.64349637 Ry hartree contribution = 273.47199759 Ry xc contribution = -380.10201811 Ry ewald contribution = -1153.40790311 Ry smearing contrib. (-TS) = -0.00055967 Ry convergence has been achieved in 11 iterations Writing output data file YxRe2Six2.save init_run : 5.39s CPU 5.55s WALL ( 1 calls) electrons : 180.34s CPU 181.69s WALL ( 1 calls) Called by init_run: wfcinit : 4.88s CPU 4.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 155.84s CPU 156.98s WALL ( 12 calls) sum_band : 22.29s CPU 22.45s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.08s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 2.14s CPU 2.17s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 300 calls) cegterg : 152.79s CPU 153.86s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.63s CPU 2.63s WALL ( 144 calls) addusdens : 0.86s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 92.82s CPU 93.83s WALL ( 622 calls) s_psi : 10.74s CPU 10.70s WALL ( 622 calls) g_psi : 0.11s CPU 0.08s WALL ( 466 calls) cdiaghg : 40.51s CPU 40.61s WALL ( 598 calls) cegterg:over : 5.49s CPU 5.52s WALL ( 466 calls) cegterg:upda : 3.03s CPU 3.05s WALL ( 466 calls) cegterg:last : 1.43s CPU 1.42s WALL ( 144 calls) cdiaghg:chol : 1.71s CPU 1.70s WALL ( 598 calls) cdiaghg:inve : 1.35s CPU 1.38s WALL ( 598 calls) cdiaghg:para : 3.09s CPU 2.99s WALL ( 1196 calls) Called by h_psi: h_psi:vloc : 76.24s CPU 77.15s WALL ( 622 calls) h_psi:vnl : 16.46s CPU 16.53s WALL ( 622 calls) add_vuspsi : 8.54s CPU 8.49s WALL ( 622 calls) General routines calbec : 11.04s CPU 11.16s WALL ( 766 calls) fft : 0.25s CPU 0.26s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 88.92s CPU 89.87s WALL ( 341520 calls) interpolate : 0.11s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 61.98s CPU 62.76s WALL ( 341982 calls) PWSCF : 3m15.29s CPU 3m18.75s WALL This run was terminated on: 8:46:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=