Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:39 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 29 8 1865 1123 174 Max 42 30 9 1870 1158 181 Sum 1491 1073 311 67177 41169 6389 bravais-lattice index = 14 lattice parameter (alat) = 7.1280 a.u. unit-cell volume = 915.8923 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.128046 celldm(2)= 1.384677 celldm(3)= 1.826352 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 1.384677 0.000000 ) a(3) = ( 0.000000 0.000000 1.826352 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.722190 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547540 ) 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6923383 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9131760 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6923383 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9131760 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6923383 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9131760 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6923383 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9131760 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1368849), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2737698), wk = 0.0071429 k( 4) = ( 0.0000000 0.1444381 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1444381 0.1368849), wk = 0.0285714 k( 6) = ( 0.0000000 0.1444381 -0.2737698), wk = 0.0142857 k( 7) = ( 0.0000000 0.2888761 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2888761 0.1368849), wk = 0.0285714 k( 9) = ( 0.0000000 0.2888761 -0.2737698), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1368849), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2737698), wk = 0.0142857 k( 13) = ( 0.1428571 0.1444381 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1444381 0.1368849), wk = 0.0571429 k( 15) = ( 0.1428571 0.1444381 -0.2737698), wk = 0.0285714 k( 16) = ( 0.1428571 0.2888761 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2888761 0.1368849), wk = 0.0571429 k( 18) = ( 0.1428571 0.2888761 -0.2737698), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1368849), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2737698), wk = 0.0142857 k( 22) = ( 0.2857143 0.1444381 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1444381 0.1368849), wk = 0.0571429 k( 24) = ( 0.2857143 0.1444381 -0.2737698), wk = 0.0285714 k( 25) = ( 0.2857143 0.2888761 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2888761 0.1368849), wk = 0.0571429 k( 27) = ( 0.2857143 0.2888761 -0.2737698), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1368849), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2737698), wk = 0.0142857 k( 31) = ( 0.4285714 0.1444381 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1444381 0.1368849), wk = 0.0571429 k( 33) = ( 0.4285714 0.1444381 -0.2737698), wk = 0.0285714 k( 34) = ( 0.4285714 0.2888761 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2888761 0.1368849), wk = 0.0571429 k( 36) = ( 0.4285714 0.2888761 -0.2737698), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 67177 G-vectors FFT dimensions: ( 40, 54, 72) Smooth grid: 41169 G-vectors FFT dimensions: ( 32, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 298, 76) NL pseudopotentials 0.62 Mb ( 149, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1868) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 298, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 63.99054, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 3.42E-04, avg # of iterations = 3.9 total cpu time spent up to now is 18.3 secs total energy = -546.72257867 Ry Harris-Foulkes estimate = -546.88744566 Ry estimated scf accuracy < 0.24443654 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.9 total cpu time spent up to now is 27.3 secs total energy = -546.76930084 Ry Harris-Foulkes estimate = -546.86392406 Ry estimated scf accuracy < 0.17507566 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.5 total cpu time spent up to now is 34.1 secs total energy = -546.80961996 Ry Harris-Foulkes estimate = -546.81175737 Ry estimated scf accuracy < 0.00483580 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 6.1 total cpu time spent up to now is 44.3 secs total energy = -546.81148562 Ry Harris-Foulkes estimate = -546.81180036 Ry estimated scf accuracy < 0.00069454 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 2.4 total cpu time spent up to now is 50.7 secs total energy = -546.81159301 Ry Harris-Foulkes estimate = -546.81160153 Ry estimated scf accuracy < 0.00001895 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 4.2 total cpu time spent up to now is 59.4 secs total energy = -546.81160184 Ry Harris-Foulkes estimate = -546.81160194 Ry estimated scf accuracy < 0.00000042 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 2.9 total cpu time spent up to now is 66.5 secs total energy = -546.81160193 Ry Harris-Foulkes estimate = -546.81160193 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 3.7 total cpu time spent up to now is 74.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5131 PWs) bands (ev): -47.4564 -47.4564 -47.4440 -47.4440 -47.4351 -47.4351 -47.4282 -47.4282 -21.8437 -21.8437 -21.8207 -21.8207 -21.7856 -21.7856 -21.7299 -21.7299 -14.2678 -14.2678 -14.2492 -14.2492 -14.2005 -14.2005 -14.1683 -14.1683 -14.1298 -14.1298 -13.9851 -13.9851 -13.9709 -13.9709 -13.9218 -13.9218 1.9973 1.9973 3.7163 3.7163 7.2080 7.2080 7.3556 7.3556 8.8623 8.8623 9.8972 9.8972 9.9892 9.9892 10.1788 10.1788 11.3174 11.3174 11.3530 11.3530 11.6758 11.6758 11.7509 11.7509 13.4106 13.4106 13.8249 13.8249 13.8683 13.8683 13.9846 13.9846 14.3862 14.3862 14.9025 14.9025 15.1282 15.1282 15.2863 15.2863 15.6388 15.6388 16.0773 16.0773 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 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 0.1369 ( 5133 PWs) bands (ev): -47.4550 -47.4550 -47.4467 -47.4467 -47.4332 -47.4332 -47.4288 -47.4288 -21.8420 -21.8420 -21.8276 -21.8276 -21.7739 -21.7739 -21.7364 -21.7364 -14.2676 -14.2676 -14.2583 -14.2583 -14.1936 -14.1936 -14.1686 -14.1686 -14.1077 -14.1077 -14.0014 -14.0014 -13.9673 -13.9673 -13.9297 -13.9297 2.1959 2.1959 3.3819 3.3819 7.2488 7.2488 7.4467 7.4467 8.7529 8.7529 9.6763 9.6763 10.3228 10.3228 10.6587 10.6587 11.1464 11.1464 11.5229 11.5229 11.6058 11.6058 11.7027 11.7027 13.3372 13.3372 13.4525 13.4525 13.5667 13.5667 14.1190 14.1190 14.3216 14.3216 14.7280 14.7280 14.9559 14.9559 15.2052 15.2052 15.9546 15.9546 16.2929 16.2929 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 0.9794 0.9794 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 0.0000-0.2738 ( 5120 PWs) bands (ev): -47.4514 -47.4514 -47.4514 -47.4514 -47.4305 -47.4305 -47.4305 -47.4305 -21.8366 -21.8366 -21.8366 -21.8366 -21.7533 -21.7533 -21.7533 -21.7533 -14.2665 -14.2665 -14.2665 -14.2665 -14.1794 -14.1794 -14.1794 -14.1794 -14.0531 -14.0531 -14.0531 -14.0531 -13.9484 -13.9484 -13.9484 -13.9484 2.7287 2.7287 2.7287 2.7287 7.3605 7.3605 7.3605 7.3605 9.1771 9.1771 9.1771 9.1771 10.6985 10.6985 10.6985 10.6985 11.4127 11.4127 11.4127 11.4127 11.6659 11.6659 11.6659 11.6659 13.4227 13.4227 13.4227 13.4227 13.4770 13.4770 13.4770 13.4770 14.2522 14.2522 14.2522 14.2522 15.2540 15.2540 15.2540 15.2540 16.5652 16.5652 16.5652 16.5653 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 0.0027 0.0027 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.0000 ( 5158 PWs) bands (ev): -47.4544 -47.4544 -47.4425 -47.4425 -47.4373 -47.4373 -47.4297 -47.4297 -21.8387 -21.8387 -21.8121 -21.8121 -21.7915 -21.7915 -21.7386 -21.7386 -14.2540 -14.2540 -14.2483 -14.2483 -14.1920 -14.1920 -14.1671 -14.1671 -14.1134 -14.1134 -14.0062 -14.0062 -13.9772 -13.9772 -13.9418 -13.9418 2.2067 2.2067 3.6386 3.6386 7.1408 7.1408 7.6255 7.6255 8.0921 8.0921 9.7572 9.7572 10.1928 10.1928 10.7996 10.7996 11.0875 11.0875 11.2411 11.2411 11.6654 11.6654 12.0804 12.0804 13.4970 13.4970 13.7422 13.7422 13.9441 13.9441 13.9827 13.9827 14.1214 14.1214 14.6865 14.6865 14.8361 14.8361 15.5009 15.5009 15.7190 15.7190 16.0246 16.0246 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 0.9755 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444 0.1369 ( 5141 PWs) bands (ev): -47.4532 -47.4532 -47.4454 -47.4454 -47.4349 -47.4349 -47.4302 -47.4302 -21.8366 -21.8366 -21.8204 -21.8204 -21.7790 -21.7790 -21.7445 -21.7445 -14.2541 -14.2541 -14.2466 -14.2466 -14.1835 -14.1835 -14.1736 -14.1736 -14.1017 -14.1017 -14.0206 -14.0206 -13.9758 -13.9758 -13.9443 -13.9443 2.3878 2.3878 3.3957 3.3957 6.9048 6.9048 7.5136 7.5136 8.4518 8.4518 10.3046 10.3046 10.3482 10.3482 10.4539 10.4539 10.9767 10.9767 11.3413 11.3413 11.7806 11.7806 12.0249 12.0249 13.2913 13.2913 13.5304 13.5304 13.6071 13.6071 13.8969 13.8969 14.2386 14.2386 14.4096 14.4096 15.3043 15.3043 15.4300 15.4300 15.5405 15.5405 16.0287 16.0287 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 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.2738 ( 5116 PWs) bands (ev): -47.4498 -47.4498 -47.4498 -47.4498 -47.4320 -47.4320 -47.4320 -47.4320 -21.8303 -21.8303 -21.8303 -21.8303 -21.7598 -21.7598 -21.7598 -21.7598 -14.2496 -14.2496 -14.2496 -14.2496 -14.1774 -14.1774 -14.1774 -14.1774 -14.0650 -14.0650 -14.0650 -14.0650 -13.9580 -13.9580 -13.9580 -13.9580 2.8606 2.8606 2.8606 2.8606 7.0211 7.0211 7.0211 7.0211 9.4656 9.4656 9.4656 9.4656 10.6341 10.6341 10.6341 10.6341 11.3730 11.3730 11.3730 11.3730 11.7754 11.7754 11.7754 11.7754 13.1527 13.1527 13.1527 13.1527 13.5866 13.5866 13.5866 13.5866 14.6250 14.6250 14.6250 14.6250 15.0274 15.0274 15.0274 15.0274 15.7025 15.7025 15.7025 15.7025 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 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 0.2889-0.0000 ( 5152 PWs) bands (ev): -47.4492 -47.4492 -47.4426 -47.4426 -47.4384 -47.4384 -47.4335 -47.4335 -21.8247 -21.8247 -21.8067 -21.8067 -21.7889 -21.7889 -21.7612 -21.7612 -14.2491 -14.2491 -14.2346 -14.2346 -14.1714 -14.1714 -14.1344 -14.1344 -14.0963 -14.0963 -14.0555 -14.0555 -13.9898 -13.9898 -13.9782 -13.9782 2.7404 2.7404 3.3164 3.3164 7.0444 7.0444 7.3300 7.3300 8.3881 8.3881 9.2729 9.2729 10.3260 10.3260 10.6666 10.6666 11.1225 11.1225 11.3907 11.3907 12.0532 12.0532 12.4847 12.4847 12.6861 12.6861 13.2827 13.2827 14.0181 14.0181 14.0538 14.0538 14.6514 14.6514 14.8046 14.8046 14.9011 14.9011 15.4222 15.4223 15.5558 15.5558 16.1187 16.1188 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 0.9998 0.9998 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 0.2889 0.1369 ( 5133 PWs) bands (ev): -47.4485 -47.4485 -47.4441 -47.4441 -47.4372 -47.4372 -47.4340 -47.4340 -21.8223 -21.8223 -21.8101 -21.8101 -21.7839 -21.7839 -21.7649 -21.7649 -14.2378 -14.2378 -14.2202 -14.2202 -14.1758 -14.1758 -14.1491 -14.1491 -14.0999 -14.0999 -14.0709 -14.0709 -13.9844 -13.9844 -13.9712 -13.9712 2.8563 2.8563 3.2790 3.2790 6.6515 6.6515 6.9235 6.9235 9.0779 9.0779 9.9429 9.9429 10.3972 10.3972 10.6407 10.6407 11.0230 11.0230 11.3795 11.3795 11.8579 11.8579 12.1228 12.1228 12.8116 12.8116 13.0364 13.0364 13.7620 13.7620 13.8223 13.8223 14.5982 14.5982 14.8681 14.8681 14.9593 14.9593 15.4350 15.4350 15.5575 15.5575 16.0614 16.0614 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 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 0.2889-0.2738 ( 5126 PWs) bands (ev): -47.4465 -47.4465 -47.4465 -47.4465 -47.4354 -47.4354 -47.4354 -47.4354 -21.8167 -21.8167 -21.8167 -21.8167 -21.7739 -21.7739 -21.7739 -21.7739 -14.2114 -14.2114 -14.2114 -14.2114 -14.1766 -14.1766 -14.1766 -14.1766 -14.0947 -14.0947 -14.0947 -14.0947 -13.9722 -13.9722 -13.9722 -13.9722 3.1073 3.1073 3.1073 3.1073 6.5039 6.5039 6.5039 6.5039 10.1904 10.1904 10.1904 10.1904 10.5451 10.5451 10.5451 10.5451 11.0550 11.0550 11.0550 11.0550 11.6775 11.6775 11.6775 11.6775 12.9116 12.9116 12.9116 12.9116 13.6024 13.6024 13.6024 13.6024 14.6708 14.6708 14.6708 14.6708 15.3286 15.3286 15.3286 15.3286 15.7552 15.7552 15.7552 15.7552 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 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 = 0.1429-0.0000-0.0000 ( 5130 PWs) bands (ev): -47.4546 -47.4546 -47.4432 -47.4432 -47.4352 -47.4352 -47.4292 -47.4292 -21.8403 -21.8403 -21.8210 -21.8210 -21.7891 -21.7891 -21.7380 -21.7380 -14.2684 -14.2684 -14.2443 -14.2443 -14.1930 -14.1930 -14.1660 -14.1660 -14.1387 -14.1387 -14.0043 -14.0043 -13.9834 -13.9834 -13.9414 -13.9414 2.2377 2.2377 3.8472 3.8472 7.2708 7.2708 7.3876 7.3876 8.5882 8.5882 9.7721 9.7721 10.0989 10.0989 10.1252 10.1252 10.2955 10.2955 11.3458 11.3458 11.5492 11.5492 12.8052 12.8052 12.8511 12.8511 13.2799 13.2799 13.4351 13.4351 13.5900 13.5900 14.6821 14.6821 15.1085 15.1085 15.6347 15.6347 15.7758 15.7758 15.9050 15.9050 16.1507 16.1507 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 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 = 0.1429-0.0000 0.1369 ( 5139 PWs) bands (ev): -47.4534 -47.4534 -47.4457 -47.4457 -47.4335 -47.4335 -47.4297 -47.4297 -21.8390 -21.8390 -21.8269 -21.8269 -21.7786 -21.7786 -21.7441 -21.7441 -14.2635 -14.2635 -14.2567 -14.2567 -14.1872 -14.1872 -14.1659 -14.1659 -14.1199 -14.1199 -14.0152 -14.0152 -13.9866 -13.9866 -13.9455 -13.9455 2.4257 2.4257 3.5389 3.5389 7.3069 7.3069 7.4461 7.4461 8.7292 8.7292 9.4998 9.4998 9.8283 9.8283 10.2388 10.2388 10.9681 10.9681 11.3931 11.3931 11.5501 11.5501 12.2898 12.2898 12.8962 12.8962 13.1008 13.1008 13.6069 13.6069 13.9107 13.9107 14.1583 14.1583 15.0108 15.0108 15.3384 15.3384 16.1950 16.1950 16.4586 16.4586 16.5773 16.5773 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 0.7250 0.7250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2738 ( 5142 PWs) bands (ev): -47.4500 -47.4500 -47.4500 -47.4500 -47.4312 -47.4312 -47.4312 -47.4312 -21.8352 -21.8352 -21.8340 -21.8340 -21.7599 -21.7599 -21.7596 -21.7596 -14.2657 -14.2657 -14.2581 -14.2581 -14.1849 -14.1849 -14.1695 -14.1695 -14.0779 -14.0779 -14.0535 -14.0535 -13.9797 -13.9797 -13.9519 -13.9519 2.9237 2.9237 2.9333 2.9333 7.3722 7.3722 7.4167 7.4167 9.0997 9.0997 9.2194 9.2194 9.8977 9.8977 9.9736 9.9736 11.5546 11.5546 11.5749 11.5749 11.6719 11.6719 11.7651 11.7651 12.8929 12.8929 12.9015 12.9015 13.5466 13.5466 13.5864 13.5864 14.8740 14.8740 15.0194 15.0194 15.3872 15.3872 15.4452 15.4452 16.4536 16.4536 16.4826 16.4826 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 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 = 0.1429 0.1444-0.0000 ( 5142 PWs) bands (ev): -47.4528 -47.4528 -47.4419 -47.4419 -47.4372 -47.4372 -47.4305 -47.4305 -21.8360 -21.8360 -21.8128 -21.8128 -21.7945 -21.7945 -21.7458 -21.7458 -14.2628 -14.2628 -14.2419 -14.2419 -14.1929 -14.1929 -14.1633 -14.1633 -14.1163 -14.1163 -14.0261 -14.0261 -13.9926 -13.9926 -13.9485 -13.9485 2.4387 2.4387 3.7829 3.7829 7.2112 7.2112 7.6002 7.6002 8.1635 8.1635 9.6109 9.6109 9.7540 9.7540 10.0924 10.0924 10.9983 10.9983 11.3169 11.3169 11.7027 11.7027 12.5004 12.5004 12.8104 12.8104 13.1885 13.1885 13.8860 13.8860 13.9409 13.9409 14.7381 14.7381 14.9381 14.9381 15.0071 15.0071 15.4531 15.4531 16.1390 16.1390 16.2606 16.2606 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 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 = 0.1429 0.1444 0.1369 ( 5136 PWs) bands (ev): -47.4517 -47.4517 -47.4446 -47.4446 -47.4351 -47.4351 -47.4310 -47.4310 -21.8343 -21.8343 -21.8203 -21.8203 -21.7832 -21.7832 -21.7513 -21.7513 -14.2575 -14.2575 -14.2485 -14.2485 -14.1803 -14.1803 -14.1680 -14.1680 -14.1103 -14.1103 -14.0376 -14.0376 -13.9907 -13.9907 -13.9519 -13.9519 2.6097 2.6097 3.5556 3.5556 7.0583 7.0583 7.4920 7.4920 8.4924 8.4924 9.4130 9.4130 9.8248 9.8248 10.6679 10.6679 10.7943 10.7943 11.3993 11.3993 11.7347 11.7347 12.2234 12.2234 12.8737 12.8737 13.3022 13.3022 13.6281 13.6281 13.8451 13.8451 14.1880 14.1880 14.9385 14.9385 15.2553 15.2553 15.7398 15.7398 16.1153 16.1153 16.4520 16.4520 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 0.2298 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1444-0.2738 ( 5130 PWs) bands (ev): -47.4486 -47.4486 -47.4486 -47.4486 -47.4326 -47.4326 -47.4326 -47.4326 -21.8295 -21.8295 -21.8285 -21.8285 -21.7656 -21.7656 -21.7654 -21.7654 -14.2556 -14.2556 -14.2492 -14.2492 -14.1776 -14.1776 -14.1671 -14.1671 -14.0893 -14.0893 -14.0663 -14.0663 -13.9819 -13.9819 -13.9583 -13.9583 3.0497 3.0497 3.0594 3.0594 7.1273 7.1273 7.1789 7.1789 9.0421 9.0421 9.0717 9.0717 10.2320 10.2320 10.2532 10.2532 11.4326 11.4326 11.4419 11.4419 11.7373 11.7373 11.8148 11.8148 13.0496 13.0496 13.0792 13.0792 13.4820 13.4820 13.5180 13.5180 14.5779 14.5779 14.7214 14.7214 15.4252 15.4252 15.4565 15.4565 16.2865 16.2865 16.3117 16.3117 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 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 = 0.1429 0.2889-0.0000 ( 5131 PWs) bands (ev): -47.4481 -47.4481 -47.4421 -47.4421 -47.4382 -47.4382 -47.4339 -47.4339 -21.8240 -21.8240 -21.8080 -21.8080 -21.7915 -21.7915 -21.7663 -21.7663 -14.2572 -14.2572 -14.2407 -14.2407 -14.1753 -14.1753 -14.1383 -14.1383 -14.1087 -14.1087 -14.0565 -14.0565 -14.0087 -14.0087 -13.9661 -13.9661 2.9496 2.9496 3.4932 3.4932 7.1128 7.1128 7.3496 7.3496 8.5553 8.5553 9.4174 9.4174 9.6263 9.6263 9.6882 9.6882 11.1598 11.1598 11.3593 11.3593 12.1130 12.1130 12.4251 12.4251 12.5357 12.5357 12.8685 12.8685 14.2790 14.2790 14.3992 14.3992 14.6161 14.6161 14.8790 14.8790 15.3062 15.3062 15.6233 15.6233 15.7035 15.7035 15.9664 15.9664 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 0.0004 0.0004 0.0000 0.0000 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 = 0.1429 0.2889 0.1369 ( 5136 PWs) bands (ev): -47.4474 -47.4474 -47.4434 -47.4434 -47.4372 -47.4372 -47.4343 -47.4343 -21.8219 -21.8219 -21.8110 -21.8110 -21.7873 -21.7873 -21.7697 -21.7697 -14.2484 -14.2484 -14.2348 -14.2348 -14.1723 -14.1723 -14.1477 -14.1477 -14.1106 -14.1106 -14.0755 -14.0755 -13.9953 -13.9953 -13.9675 -13.9675 3.0568 3.0568 3.4537 3.4537 6.8200 6.8200 7.0428 7.0428 8.9175 8.9175 9.3214 9.3214 9.8930 9.8930 10.2910 10.2910 11.1013 11.1013 11.3150 11.3150 11.8816 11.8816 12.0994 12.0994 12.7052 12.7052 13.0687 13.0687 13.8423 13.8423 14.0887 14.0887 14.4877 14.4877 14.8783 14.8783 15.1698 15.1698 15.4798 15.4798 15.9705 15.9705 16.0402 16.0402 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 0.9977 0.9977 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 = 0.1429 0.2889-0.2738 ( 5132 PWs) bands (ev): -47.4456 -47.4456 -47.4456 -47.4456 -47.4356 -47.4356 -47.4356 -47.4356 -21.8170 -21.8170 -21.8165 -21.8165 -21.7782 -21.7782 -21.7782 -21.7782 -14.2346 -14.2346 -14.2319 -14.2319 -14.1640 -14.1640 -14.1634 -14.1634 -14.1088 -14.1088 -14.0958 -14.0958 -13.9819 -13.9819 -13.9723 -13.9723 3.2866 3.2866 3.2920 3.2920 6.6865 6.6865 6.7112 6.7112 9.2197 9.2197 9.2236 9.2236 10.5684 10.5684 10.5820 10.5820 11.1778 11.1778 11.2021 11.2021 11.6222 11.6222 11.6476 11.6476 13.0693 13.0693 13.0843 13.0843 13.6818 13.6818 13.6945 13.6945 14.3790 14.3790 14.4136 14.4136 15.3788 15.3788 15.4034 15.4034 16.0716 16.0716 16.1282 16.1282 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 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 = 0.2857-0.0000-0.0000 ( 5132 PWs) bands (ev): -47.4499 -47.4499 -47.4412 -47.4412 -47.4357 -47.4357 -47.4324 -47.4324 -21.8297 -21.8297 -21.8204 -21.8204 -21.7985 -21.7985 -21.7589 -21.7589 -14.2737 -14.2737 -14.2196 -14.2196 -14.1978 -14.1978 -14.1663 -14.1663 -14.1301 -14.1301 -14.0408 -14.0408 -14.0332 -14.0332 -13.9808 -13.9808 2.9340 2.9340 4.2392 4.2392 6.7809 6.7809 6.7951 6.7951 8.7699 8.7699 9.0386 9.0386 10.2116 10.2116 10.6047 10.6047 10.7568 10.7568 11.0013 11.0013 11.3928 11.3928 11.9404 11.9404 12.4511 12.4511 12.6348 12.6348 13.0479 13.0479 13.1910 13.1910 15.0796 15.0796 16.0566 16.0566 16.2851 16.2851 16.3864 16.3864 16.4052 16.4052 17.0648 17.0648 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 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 = 0.2857-0.0000 0.1369 ( 5143 PWs) bands (ev): -47.4489 -47.4489 -47.4431 -47.4431 -47.4346 -47.4346 -47.4326 -47.4326 -21.8295 -21.8295 -21.8239 -21.8239 -21.7907 -21.7907 -21.7637 -21.7637 -14.2652 -14.2652 -14.2386 -14.2386 -14.1819 -14.1819 -14.1611 -14.1611 -14.1316 -14.1316 -14.0503 -14.0503 -14.0312 -14.0312 -13.9830 -13.9830 3.0919 3.0919 3.9999 3.9999 6.7955 6.7955 6.8299 6.8299 8.9177 8.9177 9.0401 9.0401 9.9500 9.9500 10.4973 10.4973 10.9201 10.9201 11.2621 11.2621 11.3513 11.3513 12.0426 12.0426 12.2084 12.2084 12.5023 12.5023 13.0183 13.0183 13.2321 13.2321 15.2265 15.2265 15.8605 15.8605 16.2739 16.2739 16.4459 16.4459 16.9151 16.9151 16.9618 16.9618 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 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 = 0.2857-0.0000-0.2738 ( 5134 PWs) bands (ev): -47.4463 -47.4463 -47.4463 -47.4463 -47.4333 -47.4333 -47.4333 -47.4333 -21.8288 -21.8288 -21.8269 -21.8269 -21.7764 -21.7764 -21.7755 -21.7755 -14.2524 -14.2524 -14.2513 -14.2513 -14.1800 -14.1800 -14.1647 -14.1647 -14.1086 -14.1086 -14.0761 -14.0761 -14.0245 -14.0245 -13.9855 -13.9855 3.5026 3.5026 3.5144 3.5144 6.8070 6.8070 6.8621 6.8621 9.0075 9.0075 9.0748 9.0748 10.0781 10.0781 10.0868 10.0868 11.1543 11.1543 11.2089 11.2089 11.6337 11.6337 11.7467 11.7467 12.3328 12.3328 12.3394 12.3394 13.0291 13.0291 13.1205 13.1205 15.6067 15.6067 15.6940 15.6940 16.5344 16.5344 16.5382 16.5382 16.8414 16.8414 16.8648 16.8648 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 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 = 0.2857 0.1444-0.0000 ( 5143 PWs) bands (ev): -47.4487 -47.4487 -47.4403 -47.4403 -47.4372 -47.4372 -47.4331 -47.4331 -21.8279 -21.8279 -21.8138 -21.8138 -21.8021 -21.8021 -21.7647 -21.7647 -14.2793 -14.2793 -14.2340 -14.2340 -14.1924 -14.1924 -14.1565 -14.1565 -14.1196 -14.1196 -14.0718 -14.0718 -14.0221 -14.0221 -13.9684 -13.9684 3.1109 3.1109 4.2087 4.2087 6.8344 6.8344 6.8858 6.8858 8.6805 8.6805 8.7939 8.7939 9.5482 9.5482 10.6889 10.6889 10.8886 10.8886 11.1513 11.1513 11.4530 11.4530 12.1885 12.1885 12.3622 12.3622 12.5624 12.5624 13.3149 13.3149 13.7205 13.7205 15.0529 15.0529 15.2351 15.2351 15.9337 15.9337 16.0496 16.0496 16.4636 16.4636 16.7334 16.7334 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 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 = 0.2857 0.1444 0.1369 ( 5143 PWs) bands (ev): -47.4478 -47.4478 -47.4423 -47.4423 -47.4358 -47.4358 -47.4334 -47.4334 -21.8271 -21.8271 -21.8187 -21.8187 -21.7936 -21.7936 -21.7690 -21.7690 -14.2721 -14.2721 -14.2449 -14.2449 -14.1777 -14.1777 -14.1595 -14.1595 -14.1235 -14.1235 -14.0741 -14.0741 -14.0187 -14.0187 -13.9743 -13.9743 3.2531 3.2531 4.0254 4.0254 6.8334 6.8334 6.9005 6.9005 8.3762 8.3762 9.1003 9.1003 9.5572 9.5572 10.8033 10.8033 10.9877 10.9877 11.1766 11.1766 11.4844 11.4844 12.0724 12.0724 12.3086 12.3086 12.6658 12.6658 13.0503 13.0503 13.4388 13.4388 15.0703 15.0703 15.5584 15.5584 15.8392 15.8392 16.1427 16.1427 16.4661 16.4661 16.8346 16.8346 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 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 = 0.2857 0.1444-0.2738 ( 5148 PWs) bands (ev): -47.4454 -47.4454 -47.4454 -47.4454 -47.4343 -47.4343 -47.4343 -47.4343 -21.8250 -21.8250 -21.8233 -21.8233 -21.7804 -21.7804 -21.7799 -21.7799 -14.2614 -14.2614 -14.2552 -14.2552 -14.1714 -14.1714 -14.1587 -14.1587 -14.1243 -14.1243 -14.0790 -14.0790 -14.0138 -14.0138 -13.9813 -13.9813 3.6131 3.6131 3.6253 3.6253 6.8377 6.8377 6.9035 6.9035 8.5586 8.5586 8.5614 8.5614 10.4235 10.4235 10.4357 10.4357 11.0652 11.0652 11.1307 11.1307 11.6849 11.6849 11.7904 11.7904 12.4962 12.4962 12.5228 12.5228 13.0165 13.0165 13.0493 13.0493 15.2876 15.2876 15.3566 15.3566 16.3066 16.3066 16.3106 16.3106 16.7127 16.7127 16.7143 16.7143 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 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 = 0.2857 0.2889-0.0000 ( 5162 PWs) bands (ev): -47.4452 -47.4452 -47.4409 -47.4409 -47.4380 -47.4380 -47.4351 -47.4351 -21.8212 -21.8212 -21.8112 -21.8112 -21.7980 -21.7980 -21.7796 -21.7796 -14.2775 -14.2775 -14.2603 -14.2603 -14.1810 -14.1810 -14.1523 -14.1523 -14.1112 -14.1112 -14.0983 -14.0983 -14.0010 -14.0010 -13.9662 -13.9662 3.5554 3.5554 4.0060 4.0060 6.8800 6.8800 6.9547 6.9547 8.5151 8.5151 8.8618 8.8618 9.1205 9.1205 10.0339 10.0339 10.9047 10.9047 11.1317 11.1317 11.7622 11.7622 12.1602 12.1602 12.5313 12.5313 12.7276 12.7276 13.8747 13.8747 14.1687 14.1687 14.4454 14.4454 15.3238 15.3238 15.6349 15.6349 15.8298 15.8298 15.9022 15.9022 16.4893 16.4893 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 0.5512 0.5512 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 = 0.2857 0.2889 0.1369 ( 5147 PWs) bands (ev): -47.4447 -47.4447 -47.4417 -47.4417 -47.4374 -47.4374 -47.4355 -47.4355 -21.8196 -21.8196 -21.8123 -21.8123 -21.7955 -21.7955 -21.7823 -21.7823 -14.2722 -14.2722 -14.2597 -14.2597 -14.1822 -14.1822 -14.1604 -14.1604 -14.1097 -14.1097 -14.0906 -14.0906 -13.9999 -13.9999 -13.9730 -13.9730 3.6395 3.6395 3.9644 3.9644 6.8436 6.8436 6.9082 6.9082 8.2105 8.2105 8.5276 8.5276 9.7918 9.7918 10.4386 10.4386 10.9655 10.9655 11.0950 11.0950 11.7714 11.7714 11.9987 11.9987 12.4521 12.4521 12.6455 12.6455 13.4861 13.4861 13.8453 13.8453 14.5008 14.5008 15.4550 15.4550 15.8445 15.8445 15.9725 15.9725 16.0961 16.0961 16.3372 16.3372 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 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 = 0.2857 0.2889-0.2738 ( 5152 PWs) bands (ev): -47.4433 -47.4433 -47.4433 -47.4433 -47.4363 -47.4363 -47.4363 -47.4363 -21.8162 -21.8162 -21.8154 -21.8154 -21.7891 -21.7891 -21.7891 -21.7891 -14.2658 -14.2658 -14.2597 -14.2597 -14.1828 -14.1828 -14.1692 -14.1692 -14.1077 -14.1077 -14.0839 -14.0839 -13.9965 -13.9965 -13.9826 -13.9826 3.8197 3.8197 3.8268 3.8268 6.8072 6.8072 6.8501 6.8501 8.1816 8.1816 8.2047 8.2047 10.5251 10.5251 10.5455 10.5455 11.1334 11.1334 11.1422 11.1422 11.6750 11.6750 11.7108 11.7108 12.4909 12.4909 12.5064 12.5064 13.2803 13.2803 13.2925 13.2925 15.0434 15.0434 15.0620 15.0620 15.7722 15.7722 15.7889 15.7889 16.6691 16.6691 16.6733 16.6733 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 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 = 0.4286-0.0000-0.0000 ( 5132 PWs) bands (ev): -47.4437 -47.4437 -47.4388 -47.4388 -47.4374 -47.4374 -47.4369 -47.4369 -21.8172 -21.8172 -21.8114 -21.8114 -21.8085 -21.8085 -21.7858 -21.7858 -14.2655 -14.2655 -14.2374 -14.2374 -14.1822 -14.1822 -14.1570 -14.1570 -14.1030 -14.1030 -14.0869 -14.0869 -14.0637 -14.0637 -14.0276 -14.0276 4.0217 4.0217 4.8872 4.8872 5.4013 5.4013 5.7721 5.7721 9.4664 9.4664 9.6359 9.6359 10.1465 10.1465 10.5163 10.5163 10.6226 10.6226 11.1855 11.1855 11.3825 11.3825 11.6843 11.6843 11.8482 11.8482 12.4607 12.4607 12.5964 12.5964 12.7230 12.7230 16.0146 16.0146 16.2873 16.2873 16.5502 16.5502 16.7818 16.7818 16.9227 16.9227 17.4658 17.4659 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 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 = 0.4286-0.0000 0.1369 ( 5136 PWs) bands (ev): -47.4431 -47.4431 -47.4398 -47.4398 -47.4372 -47.4372 -47.4367 -47.4367 -21.8171 -21.8171 -21.8120 -21.8120 -21.8050 -21.8050 -21.7889 -21.7889 -14.2553 -14.2553 -14.2305 -14.2305 -14.1958 -14.1958 -14.1667 -14.1667 -14.1027 -14.1027 -14.0760 -14.0760 -14.0653 -14.0653 -14.0315 -14.0315 4.1335 4.1335 4.7409 4.7409 5.4576 5.4576 5.7234 5.7234 9.5621 9.5621 9.6848 9.6848 10.2426 10.2426 10.5181 10.5181 10.6128 10.6128 11.0359 11.0359 11.2355 11.2355 11.5034 11.5034 12.0520 12.0520 12.3543 12.3543 12.5389 12.5389 12.6518 12.6518 16.3158 16.3158 16.4112 16.4112 16.6427 16.6427 16.8777 16.8777 17.3632 17.3632 17.4706 17.4707 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 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 = 0.4286-0.0000-0.2738 ( 5162 PWs) bands (ev): -47.4415 -47.4415 -47.4415 -47.4415 -47.4369 -47.4369 -47.4369 -47.4369 -21.8161 -21.8161 -21.8141 -21.8141 -21.7974 -21.7974 -21.7960 -21.7960 -14.2378 -14.2378 -14.2253 -14.2253 -14.2062 -14.2062 -14.1867 -14.1867 -14.0875 -14.0875 -14.0846 -14.0846 -14.0607 -14.0607 -14.0359 -14.0359 4.4196 4.4196 4.4219 4.4219 5.5836 5.5836 5.6040 5.6040 9.6540 9.6540 9.7362 9.7362 10.4601 10.4601 10.4828 10.4828 10.6550 10.6550 10.7326 10.7326 11.2571 11.2571 11.2631 11.2631 12.1692 12.1692 12.2636 12.2636 12.4644 12.4644 12.5840 12.5840 16.5455 16.5456 16.6366 16.6366 17.0234 17.0234 17.1697 17.1697 17.3310 17.3310 17.3788 17.3788 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 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 = 0.4286 0.1444-0.0000 ( 5151 PWs) bands (ev): -47.4432 -47.4432 -47.4386 -47.4386 -47.4383 -47.4383 -47.4367 -47.4367 -21.8170 -21.8170 -21.8112 -21.8112 -21.8076 -21.8076 -21.7883 -21.7883 -14.2908 -14.2908 -14.2311 -14.2311 -14.1886 -14.1886 -14.1612 -14.1612 -14.1166 -14.1166 -14.1081 -14.1081 -14.0327 -14.0327 -13.9943 -13.9943 4.1582 4.1582 4.8810 4.8810 5.5326 5.5326 5.8512 5.8512 9.0005 9.0005 9.2089 9.2089 10.0375 10.0375 10.4868 10.4868 10.8150 10.8150 11.0373 11.0373 11.2730 11.2730 11.6787 11.6787 12.4716 12.4716 12.5788 12.5788 12.8599 12.8599 13.1306 13.1306 15.3117 15.3117 15.6638 15.6638 16.1515 16.1515 16.4304 16.4305 16.5787 16.5787 17.0428 17.0428 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 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 = 0.4286 0.1444 0.1369 ( 5151 PWs) bands (ev): -47.4426 -47.4426 -47.4396 -47.4396 -47.4378 -47.4378 -47.4368 -47.4368 -21.8165 -21.8165 -21.8110 -21.8110 -21.8055 -21.8055 -21.7912 -21.7912 -14.2821 -14.2821 -14.2359 -14.2359 -14.1898 -14.1898 -14.1754 -14.1754 -14.1144 -14.1144 -14.0874 -14.0874 -14.0372 -14.0372 -14.0016 -14.0016 4.2590 4.2590 4.7746 4.7746 5.5623 5.5623 5.7967 5.7967 9.0070 9.0070 9.4581 9.4581 9.8752 9.8752 10.4638 10.4638 10.8029 10.8029 11.1290 11.1290 11.2830 11.2830 11.5896 11.5896 12.3591 12.3591 12.5030 12.5030 12.6928 12.6928 12.9100 12.9100 15.6184 15.6184 15.9449 15.9449 16.3075 16.3075 16.6420 16.6420 17.0236 17.0236 17.1265 17.1266 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 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 = 0.4286 0.1444-0.2738 ( 5152 PWs) bands (ev): -47.4412 -47.4412 -47.4412 -47.4412 -47.4372 -47.4372 -47.4372 -47.4372 -21.8147 -21.8147 -21.8131 -21.8131 -21.7988 -21.7988 -21.7976 -21.7976 -14.2696 -14.2696 -14.2421 -14.2421 -14.2026 -14.2026 -14.1766 -14.1766 -14.1086 -14.1086 -14.0715 -14.0715 -14.0418 -14.0418 -14.0112 -14.0112 4.5104 4.5104 4.5135 4.5135 5.6601 5.6601 5.6783 5.6783 9.2356 9.2356 9.2859 9.2859 10.1380 10.1380 10.2019 10.2019 10.9866 10.9866 11.0022 11.0022 11.4186 11.4186 11.4353 11.4353 12.3376 12.3376 12.3817 12.3817 12.5513 12.5513 12.5993 12.5993 16.2369 16.2369 16.2693 16.2693 16.6268 16.6268 16.6699 16.6700 17.2290 17.2290 17.2556 17.2556 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 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 = 0.4286 0.2889-0.0000 ( 5169 PWs) bands (ev): -47.4418 -47.4418 -47.4400 -47.4400 -47.4379 -47.4379 -47.4371 -47.4371 -21.8158 -21.8158 -21.8131 -21.8131 -21.8024 -21.8024 -21.7947 -21.7947 -14.2983 -14.2983 -14.2736 -14.2736 -14.1895 -14.1895 -14.1624 -14.1624 -14.1318 -14.1318 -14.1048 -14.1048 -13.9899 -13.9899 -13.9731 -13.9731 4.4904 4.4904 4.7887 4.7887 5.7850 5.7850 5.9282 5.9282 8.5809 8.5809 8.7883 8.7883 9.6308 9.6308 10.0342 10.0342 10.9586 10.9586 11.1417 11.1417 11.3620 11.3620 11.6237 11.6237 12.8931 12.8931 13.3109 13.3109 13.4515 13.4515 13.8928 13.8928 14.1541 14.1541 14.6218 14.6218 15.3357 15.3357 15.6708 15.6708 16.8017 16.8017 17.1148 17.1153 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 0.7825 0.7825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2889 0.1369 ( 5157 PWs) bands (ev): -47.4414 -47.4414 -47.4399 -47.4399 -47.4381 -47.4381 -47.4374 -47.4374 -21.8145 -21.8145 -21.8114 -21.8114 -21.8030 -21.8030 -21.7968 -21.7968 -14.2930 -14.2930 -14.2730 -14.2730 -14.2014 -14.2014 -14.1829 -14.1829 -14.1066 -14.1066 -14.0849 -14.0849 -13.9987 -13.9987 -13.9827 -13.9827 4.5496 4.5496 4.7666 4.7666 5.7725 5.7725 5.8789 5.8789 8.6161 8.6161 8.8650 8.8650 9.6264 9.6264 9.9782 9.9782 11.0592 11.0592 11.1966 11.1966 11.4529 11.4529 11.6052 11.6052 12.6304 12.6304 12.8542 12.8542 13.0329 13.0329 13.2892 13.2892 14.7759 14.7759 15.2956 15.2956 16.0049 16.0049 16.1666 16.1666 16.7575 16.7575 16.9279 16.9279 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 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 = 0.4286 0.2889-0.2738 ( 5160 PWs) bands (ev): -47.4404 -47.4404 -47.4404 -47.4404 -47.4379 -47.4379 -47.4379 -47.4379 -21.8118 -21.8118 -21.8111 -21.8111 -21.8017 -21.8017 -21.8013 -21.8013 -14.2866 -14.2866 -14.2726 -14.2726 -14.2130 -14.2130 -14.1946 -14.1946 -14.0860 -14.0860 -14.0643 -14.0643 -14.0105 -14.0105 -13.9961 -13.9961 4.6759 4.6759 4.6782 4.6782 5.7901 5.7901 5.7986 5.7986 8.7723 8.7723 8.7869 8.7869 9.7707 9.7707 9.7973 9.7973 11.2463 11.2463 11.2880 11.2880 11.5888 11.5888 11.5910 11.5910 12.4176 12.4176 12.4180 12.4180 12.7507 12.7507 12.7649 12.7649 15.8714 15.8714 15.8715 15.8715 16.1723 16.1723 16.1858 16.1858 17.1186 17.1186 17.1335 17.1336 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 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 14.1715 ev ! total energy = -546.81160194 Ry Harris-Foulkes estimate = -546.81160194 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.40923441 Ry hartree contribution = 63.82682893 Ry xc contribution = -191.68971522 Ry ewald contribution = -347.53930558 Ry smearing contrib. (-TS) = -0.00017566 Ry convergence has been achieved in 8 iterations Writing output data file HfSi.save init_run : 2.89s CPU 2.97s WALL ( 1 calls) electrons : 68.63s CPU 69.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.79s CPU 59.58s WALL ( 9 calls) sum_band : 8.83s CPU 8.90s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 1.03s CPU 1.05s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.26s WALL ( 684 calls) cegterg : 54.98s CPU 55.73s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.91s WALL ( 324 calls) addusdens : 0.46s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 30.11s CPU 30.54s WALL ( 1533 calls) s_psi : 5.96s CPU 5.76s WALL ( 1533 calls) g_psi : 0.07s CPU 0.08s WALL ( 1173 calls) cdiaghg : 15.70s CPU 15.49s WALL ( 1461 calls) cegterg:over : 1.91s CPU 2.18s WALL ( 1173 calls) cegterg:upda : 1.59s CPU 1.75s WALL ( 1173 calls) cegterg:last : 0.44s CPU 0.57s WALL ( 324 calls) cdiaghg:chol : 0.86s CPU 0.90s WALL ( 1461 calls) cdiaghg:inve : 0.62s CPU 0.61s WALL ( 1461 calls) cdiaghg:para : 1.03s CPU 1.08s WALL ( 2922 calls) Called by h_psi: h_psi:vloc : 21.30s CPU 21.83s WALL ( 1533 calls) h_psi:vnl : 8.69s CPU 8.59s WALL ( 1533 calls) add_vuspsi : 4.61s CPU 4.84s WALL ( 1533 calls) General routines calbec : 5.48s CPU 5.06s WALL ( 1857 calls) fft : 0.07s CPU 0.07s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 23.40s CPU 23.97s WALL ( 332688 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.70s CPU 10.21s WALL ( 333033 calls) PWSCF : 1m15.92s CPU 1m18.51s WALL This run was terminated on: 18:57:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=