Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:33 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 47 13 1842 1281 197 Max 61 48 14 1845 1297 201 Sum 2163 1705 491 66385 46453 7139 bravais-lattice index = 14 lattice parameter (alat) = 12.0811 a.u. unit-cell volume = 1467.1545 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.081094 celldm(2)= 1.000000 celldm(3)= 0.940867 celldm(4)= 0.317550 celldm(5)= 0.317550 celldm(6)= 0.263320 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.263320 0.964708 0.000000 ) a(3) = ( 0.298772 0.228151 0.862504 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.272953 -0.274199 ) b(2) = ( 0.000000 1.036583 -0.274199 ) b(3) = ( 0.000000 0.000000 1.159415 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2898538), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5797076), wk = 0.0156250 k( 4) = ( 0.0000000 0.2591457 -0.0685497), wk = 0.0312500 k( 5) = ( 0.0000000 0.2591457 0.2213041), wk = 0.0312500 k( 6) = ( 0.0000000 0.2591457 -0.6482573), wk = 0.0312500 k( 7) = ( 0.0000000 0.2591457 -0.3584035), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5182913 0.1370994), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5182913 0.4269533), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5182913 -0.4426082), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0682384 -0.0685497), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0682384 0.2213041), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0682384 -0.6482573), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0682384 -0.3584035), wk = 0.0312500 k( 15) = ( 0.2500000 0.1909073 -0.1370994), wk = 0.0312500 k( 16) = ( 0.2500000 0.1909073 0.1527544), wk = 0.0312500 k( 17) = ( 0.2500000 0.1909073 -0.7168071), wk = 0.0312500 k( 18) = ( 0.2500000 0.1909073 -0.4269533), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5865297 0.0685497), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5865297 0.3584035), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5865297 -0.5111579), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5865297 -0.2213041), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3273840 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3273840 0.2898538), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3273840 -0.5797076), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3273840 -0.2898538), wk = 0.0312500 k( 27) = ( -0.5000000 0.1364767 0.1370994), wk = 0.0156250 k( 28) = ( -0.5000000 0.1364767 0.4269533), wk = 0.0312500 k( 29) = ( -0.5000000 0.1364767 -0.4426082), wk = 0.0156250 k( 30) = ( -0.5000000 0.3956224 0.0685497), wk = 0.0312500 k( 31) = ( -0.5000000 0.3956224 0.3584035), wk = 0.0312500 k( 32) = ( -0.5000000 0.3956224 -0.5111579), wk = 0.0312500 k( 33) = ( -0.5000000 0.3956224 -0.2213041), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3818146 0.2741989), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3818146 0.5640527), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3818146 -0.3055087), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 66385 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 46453 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 334, 60) NL pseudopotentials 0.39 Mb ( 167, 154) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1844) G-vector shells 0.01 Mb ( 1842) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 334, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.28 Mb ( 154, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 49.96456, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 38.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 3.7 total cpu time spent up to now is 15.1 secs total energy = -248.66232940 Ry Harris-Foulkes estimate = -248.72914202 Ry estimated scf accuracy < 0.14547563 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.1 secs total energy = -248.66332287 Ry Harris-Foulkes estimate = -248.73327047 Ry estimated scf accuracy < 0.13463160 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.9 total cpu time spent up to now is 26.5 secs total energy = -248.69855664 Ry Harris-Foulkes estimate = -248.70423336 Ry estimated scf accuracy < 0.01447780 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 2.6 total cpu time spent up to now is 31.7 secs total energy = -248.70123001 Ry Harris-Foulkes estimate = -248.70142786 Ry estimated scf accuracy < 0.00050975 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 4.4 total cpu time spent up to now is 38.7 secs total energy = -248.70137630 Ry Harris-Foulkes estimate = -248.70138464 Ry estimated scf accuracy < 0.00003596 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 2.5 total cpu time spent up to now is 44.4 secs total energy = -248.70138628 Ry Harris-Foulkes estimate = -248.70138778 Ry estimated scf accuracy < 0.00000678 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 50.1 secs total energy = -248.70138769 Ry Harris-Foulkes estimate = -248.70138787 Ry estimated scf accuracy < 0.00000144 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.1 secs total energy = -248.70138788 Ry Harris-Foulkes estimate = -248.70138790 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 60.6 secs total energy = -248.70138792 Ry Harris-Foulkes estimate = -248.70138792 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 2.9 total cpu time spent up to now is 66.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5831 PWs) bands (ev): -19.9950 -19.9950 -19.9451 -19.9451 -6.8124 -6.8124 -6.6403 -6.6403 -6.0425 -6.0425 -4.9740 -4.9740 -4.8152 -4.8152 -4.7338 -4.7338 -4.6038 -4.6038 -3.7372 -3.7372 -3.4764 -3.4764 -2.6710 -2.6710 -2.1485 -2.1485 0.0539 0.0539 2.4750 2.4750 3.3361 3.3361 3.6026 3.6026 4.2040 4.2040 4.4751 4.4751 5.6410 5.6410 5.7986 5.7986 6.2620 6.2620 6.3865 6.3865 7.0351 7.0351 8.0733 8.0733 8.2514 8.2514 8.6201 8.6201 8.8940 8.8940 10.6443 10.6443 10.7436 10.7436 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 0.8429 0.8429 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 0.2899 ( 5803 PWs) bands (ev): -19.9876 -19.9876 -19.9521 -19.9521 -6.8069 -6.8069 -6.7028 -6.7028 -5.9533 -5.9533 -4.9474 -4.9474 -4.8526 -4.8526 -4.6831 -4.6831 -4.5375 -4.5375 -3.9198 -3.9198 -3.7461 -3.7461 -2.5811 -2.5811 -1.9414 -1.9414 0.0466 0.0466 3.0234 3.0234 3.4936 3.4936 3.6597 3.6597 3.7774 3.7774 4.6223 4.6223 5.5095 5.5095 5.7333 5.7333 6.2208 6.2208 6.3010 6.3010 6.8309 6.8309 8.1890 8.1890 8.3573 8.3573 9.1057 9.1057 9.3144 9.3144 9.7293 9.7293 10.2767 10.2767 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5797 ( 5808 PWs) bands (ev): -19.9724 -19.9724 -19.9668 -19.9668 -6.8161 -6.8161 -6.7423 -6.7423 -5.8694 -5.8694 -4.9081 -4.9081 -4.7399 -4.7399 -4.6973 -4.6973 -4.5484 -4.5484 -4.0787 -4.0787 -4.0238 -4.0238 -2.4863 -2.4863 -1.7483 -1.7483 0.0279 0.0279 3.3050 3.3050 3.3673 3.3673 3.7761 3.7761 4.0552 4.0552 5.0771 5.0771 5.1017 5.1017 5.9616 5.9616 6.0366 6.0366 6.2009 6.2009 6.7351 6.7351 7.8113 7.8113 8.2022 8.2022 8.8749 8.8749 9.1698 9.1698 9.3218 9.3218 10.2918 10.2918 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2591-0.0685 ( 5813 PWs) bands (ev): -19.9904 -19.9904 -19.9494 -19.9494 -6.8105 -6.8105 -6.7077 -6.7077 -5.9468 -5.9468 -5.0022 -5.0022 -4.8948 -4.8948 -4.6917 -4.6917 -4.5495 -4.5495 -4.0533 -4.0533 -3.3378 -3.3378 -2.8417 -2.8417 -1.5523 -1.5523 -0.0018 -0.0018 2.6026 2.6026 3.1936 3.1936 3.7449 3.7449 4.3106 4.3106 4.5667 4.5667 5.2289 5.2289 5.6454 5.6454 5.9808 5.9808 6.1231 6.1231 6.8934 6.8934 7.4100 7.4100 8.8610 8.8610 8.9286 8.9286 9.4556 9.4556 10.0215 10.0215 10.2978 10.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2591 0.2213 ( 5809 PWs) bands (ev): -19.9878 -19.9878 -19.9515 -19.9515 -6.8011 -6.8011 -6.7381 -6.7381 -5.8961 -5.8961 -4.9975 -4.9975 -4.9322 -4.9322 -4.6532 -4.6532 -4.5410 -4.5410 -4.1978 -4.1978 -3.4011 -3.4011 -2.7168 -2.7168 -1.5510 -1.5510 -0.0815 -0.0815 2.8381 2.8381 3.3955 3.3955 3.8149 3.8149 4.3278 4.3278 4.4615 4.4615 5.3325 5.3325 5.6852 5.6852 5.8834 5.8834 6.2946 6.2946 6.8167 6.8167 7.4582 7.4582 8.7939 8.7939 9.1351 9.1351 9.5263 9.5263 10.0302 10.0302 10.1828 10.1828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2591-0.6483 ( 5802 PWs) bands (ev): -19.9746 -19.9746 -19.9642 -19.9642 -6.8179 -6.8179 -6.7550 -6.7550 -5.7968 -5.7968 -5.0680 -5.0680 -4.8747 -4.8747 -4.6990 -4.6990 -4.5730 -4.5730 -4.2385 -4.2385 -3.5146 -3.5146 -2.6687 -2.6687 -1.4030 -1.4030 -0.1252 -0.1252 3.0287 3.0287 3.5889 3.5889 3.8693 3.8693 4.3294 4.3294 4.8251 4.8251 5.2948 5.2948 5.5799 5.5799 5.7574 5.7574 6.2995 6.2995 6.7258 6.7258 7.3008 7.3008 8.4617 8.4617 9.1895 9.1895 9.3688 9.3688 9.7390 9.7390 9.9190 9.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2591-0.3584 ( 5792 PWs) bands (ev): -19.9805 -19.9805 -19.9588 -19.9588 -6.8205 -6.8205 -6.7323 -6.7323 -5.8555 -5.8555 -5.0558 -5.0558 -4.8972 -4.8972 -4.7001 -4.7001 -4.5529 -4.5529 -4.1033 -4.1033 -3.4429 -3.4429 -2.8272 -2.8272 -1.3964 -1.3964 -0.0364 -0.0364 3.0376 3.0376 3.2736 3.2736 3.7864 3.7864 3.9597 3.9597 5.0721 5.0721 5.3296 5.3296 5.4413 5.4413 5.7486 5.7486 6.0595 6.0595 6.8058 6.8058 7.4270 7.4270 8.7461 8.7461 9.2298 9.2298 9.3187 9.3187 9.6885 9.6885 10.2083 10.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5183 0.1371 ( 5786 PWs) bands (ev): -19.9845 -19.9845 -19.9550 -19.9550 -6.7990 -6.7990 -6.7763 -6.7763 -5.8470 -5.8470 -5.0416 -5.0416 -4.9065 -4.9065 -4.6822 -4.6822 -4.4777 -4.4777 -4.3570 -4.3570 -3.2679 -3.2679 -2.8381 -2.8381 -1.0594 -1.0594 -0.1128 -0.1128 2.8640 2.8640 2.9412 2.9412 3.9230 3.9230 4.3018 4.3018 4.9609 4.9609 4.9984 4.9984 5.2228 5.2228 5.5761 5.5761 5.7325 5.7325 6.9526 6.9526 7.0270 7.0270 9.1125 9.1125 9.3241 9.3241 9.4617 9.4617 10.2076 10.2076 10.2179 10.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5183 0.4270 ( 5801 PWs) bands (ev): -19.9810 -19.9810 -19.9580 -19.9580 -6.8123 -6.8123 -6.7698 -6.7698 -5.7802 -5.7802 -5.1395 -5.1395 -4.9160 -4.9160 -4.6903 -4.6903 -4.5684 -4.5684 -4.2999 -4.2999 -3.2218 -3.2218 -2.7935 -2.7935 -1.1118 -1.1118 -0.1976 -0.1976 2.8595 2.8595 3.3082 3.3082 3.9828 3.9828 4.4621 4.4621 4.6873 4.6873 5.0630 5.0630 5.4081 5.4081 5.7900 5.7900 5.8915 5.8915 6.6937 6.6937 7.1235 7.1235 8.6883 8.6883 9.0719 9.0719 9.4460 9.4460 10.0821 10.0821 10.4669 10.4669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5183-0.4426 ( 5810 PWs) bands (ev): -19.9761 -19.9761 -19.9624 -19.9624 -6.8035 -6.8035 -6.7868 -6.7868 -5.6732 -5.6732 -5.2725 -5.2725 -4.9020 -4.9020 -4.8019 -4.8019 -4.5604 -4.5604 -4.2640 -4.2640 -3.1660 -3.1660 -2.7429 -2.7429 -1.1915 -1.1915 -0.2779 -0.2779 2.9529 2.9529 3.6255 3.6255 4.3352 4.3352 4.3988 4.3988 4.7490 4.7490 5.0340 5.0340 5.1232 5.1232 5.8692 5.8692 6.1098 6.1098 6.8153 6.8153 6.8517 6.8517 8.9439 8.9439 9.1359 9.1359 9.4819 9.4819 9.8935 9.8935 9.9789 9.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0682-0.0685 ( 5813 PWs) bands (ev): -19.9904 -19.9904 -19.9494 -19.9494 -6.8105 -6.8105 -6.7077 -6.7077 -5.9468 -5.9468 -5.0022 -5.0022 -4.8948 -4.8948 -4.6917 -4.6917 -4.5495 -4.5495 -4.0533 -4.0533 -3.3378 -3.3378 -2.8417 -2.8417 -1.5523 -1.5523 -0.0018 -0.0018 2.6026 2.6026 3.1936 3.1936 3.7449 3.7449 4.3106 4.3106 4.5667 4.5667 5.2289 5.2289 5.6454 5.6454 5.9808 5.9808 6.1231 6.1231 6.8934 6.8934 7.4100 7.4100 8.8610 8.8610 8.9286 8.9286 9.4556 9.4556 10.0215 10.0215 10.2978 10.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0682 0.2213 ( 5809 PWs) bands (ev): -19.9878 -19.9878 -19.9515 -19.9515 -6.8011 -6.8011 -6.7381 -6.7381 -5.8961 -5.8961 -4.9975 -4.9975 -4.9322 -4.9322 -4.6532 -4.6532 -4.5410 -4.5410 -4.1978 -4.1978 -3.4011 -3.4011 -2.7168 -2.7168 -1.5510 -1.5510 -0.0815 -0.0815 2.8381 2.8381 3.3955 3.3955 3.8150 3.8150 4.3278 4.3278 4.4615 4.4615 5.3325 5.3325 5.6852 5.6852 5.8834 5.8834 6.2946 6.2946 6.8167 6.8167 7.4582 7.4582 8.7939 8.7939 9.1351 9.1351 9.5263 9.5263 10.0302 10.0302 10.1828 10.1828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0682-0.6483 ( 5802 PWs) bands (ev): -19.9746 -19.9746 -19.9642 -19.9642 -6.8179 -6.8179 -6.7550 -6.7550 -5.7968 -5.7968 -5.0680 -5.0680 -4.8747 -4.8747 -4.6990 -4.6990 -4.5730 -4.5730 -4.2385 -4.2385 -3.5146 -3.5146 -2.6687 -2.6687 -1.4030 -1.4030 -0.1252 -0.1252 3.0287 3.0287 3.5889 3.5889 3.8693 3.8693 4.3294 4.3294 4.8251 4.8251 5.2948 5.2948 5.5799 5.5799 5.7574 5.7574 6.2995 6.2995 6.7258 6.7258 7.3008 7.3008 8.4617 8.4617 9.1895 9.1895 9.3688 9.3688 9.7390 9.7390 9.9190 9.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0682-0.3584 ( 5792 PWs) bands (ev): -19.9805 -19.9805 -19.9588 -19.9588 -6.8205 -6.8205 -6.7323 -6.7323 -5.8555 -5.8555 -5.0558 -5.0558 -4.8972 -4.8972 -4.7001 -4.7001 -4.5529 -4.5529 -4.1033 -4.1033 -3.4429 -3.4429 -2.8272 -2.8272 -1.3964 -1.3964 -0.0364 -0.0364 3.0376 3.0376 3.2736 3.2736 3.7864 3.7864 3.9597 3.9597 5.0721 5.0721 5.3296 5.3296 5.4413 5.4413 5.7486 5.7486 6.0595 6.0595 6.8058 6.8058 7.4270 7.4270 8.7461 8.7461 9.2298 9.2298 9.3187 9.3187 9.6885 9.6885 10.2084 10.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1909-0.1371 ( 5800 PWs) bands (ev): -19.9876 -19.9876 -19.9519 -19.9519 -6.8161 -6.8161 -6.7384 -6.7384 -5.8961 -5.8961 -5.1048 -5.1048 -4.9521 -4.9521 -4.6679 -4.6679 -4.4815 -4.4815 -4.0518 -4.0518 -3.6245 -3.6245 -2.0594 -2.0594 -1.7942 -1.7942 -0.2908 -0.2908 2.8672 2.8672 3.5187 3.5187 3.6331 3.6331 4.1249 4.1249 4.4292 4.4292 5.5883 5.5883 5.8300 5.8300 5.9785 5.9785 6.0949 6.0949 6.9622 6.9622 7.3609 7.3609 8.1252 8.1252 8.4994 8.4994 9.2985 9.2985 9.3928 9.3928 10.4675 10.4675 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 0.1055 0.1055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1909 0.1528 ( 5820 PWs) bands (ev): -19.9903 -19.9903 -19.9486 -19.9486 -6.8102 -6.8102 -6.7680 -6.7680 -5.8643 -5.8643 -5.0232 -5.0232 -4.8731 -4.8731 -4.7237 -4.7237 -4.6258 -4.6258 -4.0049 -4.0049 -3.7170 -3.7170 -1.9669 -1.9669 -1.9113 -1.9113 -0.3307 -0.3307 3.1397 3.1397 3.5602 3.5602 3.6728 3.6728 4.1489 4.1489 4.5066 4.5066 5.4282 5.4282 5.7424 5.7424 6.3355 6.3355 6.4518 6.4518 6.9189 6.9189 7.5470 7.5470 8.3340 8.3340 8.4744 8.4744 8.6160 8.6160 9.9618 9.9618 10.1021 10.1021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1909-0.7168 ( 5814 PWs) bands (ev): -19.9809 -19.9809 -19.9575 -19.9575 -6.8344 -6.8344 -6.7669 -6.7669 -5.7742 -5.7742 -5.0756 -5.0756 -4.8960 -4.8960 -4.7840 -4.7840 -4.5943 -4.5943 -3.9918 -3.9918 -3.8398 -3.8398 -1.9846 -1.9846 -1.7402 -1.7402 -0.3534 -0.3534 3.4262 3.4262 3.4516 3.4516 3.9074 3.9074 4.4091 4.4091 4.6127 4.6127 5.4035 5.4035 5.6937 5.6937 6.0643 6.0643 6.2729 6.2729 6.7533 6.7533 7.4030 7.4030 8.3300 8.3300 8.8451 8.8451 9.1815 9.1815 9.3224 9.3224 9.6411 9.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1909-0.4270 ( 5785 PWs) bands (ev): -19.9738 -19.9738 -19.9651 -19.9651 -6.8312 -6.8312 -6.7494 -6.7494 -5.7969 -5.7969 -5.1716 -5.1716 -4.9904 -4.9904 -4.6645 -4.6645 -4.5126 -4.5126 -3.9919 -3.9919 -3.7599 -3.7599 -2.1325 -2.1325 -1.5848 -1.5848 -0.2935 -0.2935 3.1860 3.1860 3.4319 3.4319 3.6916 3.6916 4.1088 4.1088 5.0119 5.0119 5.4178 5.4178 5.5379 5.5379 5.8384 5.8384 6.2819 6.2819 6.8088 6.8088 7.2739 7.2739 8.1035 8.1035 8.6694 8.6694 9.0284 9.0284 9.2895 9.2895 9.7823 9.7823 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 0.3668 0.3668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5865 0.0685 ( 5795 PWs) bands (ev): -19.9805 -19.9805 -19.9586 -19.9586 -6.8206 -6.8206 -6.7763 -6.7763 -5.7815 -5.7815 -5.2101 -5.2101 -4.9591 -4.9591 -4.6985 -4.6985 -4.4873 -4.4873 -4.2185 -4.2185 -3.5186 -3.5186 -2.1987 -2.1987 -1.1004 -1.1004 -0.4621 -0.4621 2.8441 2.8441 3.0463 3.0463 4.1997 4.1997 4.3579 4.3579 4.7937 4.7937 5.1514 5.1514 5.5470 5.5470 5.6582 5.6582 5.8561 5.8561 6.5385 6.5385 6.8157 6.8157 8.6660 8.6660 8.9343 8.9343 9.1941 9.1941 9.4405 9.4405 10.0644 10.0644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5865 0.3584 ( 5816 PWs) bands (ev): -19.9848 -19.9848 -19.9538 -19.9538 -6.8265 -6.8265 -6.7855 -6.7855 -5.7645 -5.7645 -5.1577 -5.1577 -4.9425 -4.9425 -4.7529 -4.7529 -4.5713 -4.5713 -4.1256 -4.1256 -3.5342 -3.5342 -2.3484 -2.3484 -1.0663 -1.0663 -0.5326 -0.5326 3.1899 3.1899 3.3863 3.3863 3.8244 3.8244 4.4981 4.4981 4.5708 4.5708 5.1687 5.1687 5.6655 5.6655 5.7263 5.7263 6.0676 6.0676 6.7994 6.7994 7.0582 7.0582 8.6475 8.6475 8.9698 8.9698 9.2086 9.2086 9.4388 9.4388 9.7932 9.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5865-0.5112 ( 5809 PWs) bands (ev): -19.9814 -19.9814 -19.9566 -19.9566 -6.8392 -6.8392 -6.7843 -6.7843 -5.6602 -5.6602 -5.2767 -5.2767 -4.9660 -4.9660 -4.7572 -4.7572 -4.5892 -4.5892 -4.1071 -4.1071 -3.5468 -3.5468 -2.2904 -2.2904 -1.1588 -1.1588 -0.5210 -0.5210 3.2354 3.2354 3.6676 3.6676 3.7907 3.7907 4.4969 4.4969 5.0598 5.0598 5.1056 5.1056 5.6681 5.6681 5.9116 5.9116 6.0619 6.0619 6.6494 6.6494 6.7638 6.7638 8.7284 8.7284 8.8258 8.8258 9.1881 9.1881 9.5263 9.5263 9.9410 9.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5865-0.2213 ( 5807 PWs) bands (ev): -19.9752 -19.9752 -19.9634 -19.9634 -6.8282 -6.8282 -6.7768 -6.7768 -5.6916 -5.6916 -5.3341 -5.3341 -4.9585 -4.9585 -4.7270 -4.7270 -4.5041 -4.5041 -4.1660 -4.1660 -3.5309 -3.5309 -2.1683 -2.1683 -1.1746 -1.1746 -0.4885 -0.4885 2.9747 2.9747 3.4292 3.4292 4.0693 4.0693 4.3605 4.3605 5.0313 5.0313 5.2081 5.2081 5.4010 5.4010 5.6411 5.6411 5.8686 5.8686 6.5592 6.5592 6.9510 6.9510 8.5941 8.5941 8.9414 8.9414 9.1743 9.1743 9.4553 9.4553 10.0848 10.0848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3274-0.0000 ( 5802 PWs) bands (ev): -19.9846 -19.9846 -19.9548 -19.9548 -6.8179 -6.8179 -6.7429 -6.7429 -5.8529 -5.8529 -5.0924 -5.0924 -4.9131 -4.9131 -4.7317 -4.7317 -4.5372 -4.5372 -4.1327 -4.1327 -3.4531 -3.4531 -2.6418 -2.6418 -1.1337 -1.1337 -0.1037 -0.1037 2.4756 2.4756 3.3032 3.3032 3.5890 3.5890 4.7389 4.7389 4.8578 4.8578 5.2656 5.2656 5.3705 5.3705 5.6479 5.6479 5.7294 5.7294 6.5108 6.5108 6.8198 6.8198 8.8949 8.8949 9.2373 9.2373 9.5867 9.5867 10.2079 10.2079 10.3468 10.3468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3274 0.2899 ( 5794 PWs) bands (ev): -19.9810 -19.9810 -19.9579 -19.9579 -6.8158 -6.8158 -6.7579 -6.7579 -5.7956 -5.7956 -5.1943 -5.1943 -4.9294 -4.9294 -4.7028 -4.7028 -4.5213 -4.5213 -4.1341 -4.1341 -3.3880 -3.3880 -2.7960 -2.7960 -1.0265 -1.0265 -0.2375 -0.2375 2.9017 2.9017 3.3852 3.3852 3.6582 3.6582 4.6727 4.6727 4.8499 4.8499 5.0885 5.0885 5.3447 5.3447 5.5607 5.5607 5.9017 5.9017 6.6449 6.6449 7.1395 7.1395 9.0733 9.0733 9.1921 9.1921 9.6255 9.6255 10.0332 10.0332 10.1620 10.1620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3274-0.5797 ( 5818 PWs) bands (ev): -19.9759 -19.9759 -19.9626 -19.9626 -6.8210 -6.8210 -6.7707 -6.7707 -5.7015 -5.7015 -5.3032 -5.3032 -4.8849 -4.8849 -4.7312 -4.7312 -4.5459 -4.5459 -4.1504 -4.1504 -3.3073 -3.3073 -2.9224 -2.9224 -0.8981 -0.8981 -0.3673 -0.3673 3.1794 3.1794 3.2428 3.2428 4.1248 4.1248 4.4072 4.4072 4.9095 4.9095 5.0828 5.0828 5.5593 5.5593 5.6193 5.6193 6.3368 6.3368 6.6627 6.6627 6.8442 6.8442 8.5596 8.5596 8.8328 8.8328 9.1796 9.1796 9.8782 9.8782 10.2625 10.2625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3274-0.2899 ( 5794 PWs) bands (ev): -19.9810 -19.9810 -19.9579 -19.9579 -6.8158 -6.8158 -6.7579 -6.7579 -5.7956 -5.7956 -5.1943 -5.1943 -4.9294 -4.9294 -4.7028 -4.7028 -4.5213 -4.5213 -4.1341 -4.1341 -3.3880 -3.3880 -2.7960 -2.7960 -1.0265 -1.0265 -0.2375 -0.2375 2.9017 2.9017 3.3852 3.3852 3.6583 3.6583 4.6727 4.6727 4.8499 4.8499 5.0885 5.0885 5.3447 5.3447 5.5607 5.5607 5.9017 5.9017 6.6449 6.6449 7.1395 7.1395 9.0733 9.0733 9.1921 9.1921 9.6255 9.6255 10.0332 10.0332 10.1620 10.1620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1365 0.1371 ( 5786 PWs) bands (ev): -19.9845 -19.9845 -19.9550 -19.9550 -6.7990 -6.7990 -6.7763 -6.7763 -5.8470 -5.8470 -5.0416 -5.0416 -4.9065 -4.9065 -4.6822 -4.6822 -4.4777 -4.4777 -4.3570 -4.3570 -3.2679 -3.2679 -2.8381 -2.8381 -1.0594 -1.0594 -0.1128 -0.1128 2.8640 2.8640 2.9412 2.9412 3.9230 3.9230 4.3018 4.3018 4.9609 4.9609 4.9984 4.9984 5.2228 5.2228 5.5761 5.5761 5.7325 5.7325 6.9526 6.9526 7.0270 7.0270 9.1125 9.1125 9.3241 9.3241 9.4617 9.4617 10.2076 10.2076 10.2179 10.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1365 0.4270 ( 5801 PWs) bands (ev): -19.9810 -19.9810 -19.9580 -19.9580 -6.8123 -6.8123 -6.7698 -6.7698 -5.7802 -5.7802 -5.1395 -5.1395 -4.9160 -4.9160 -4.6903 -4.6903 -4.5684 -4.5684 -4.2999 -4.2999 -3.2218 -3.2218 -2.7935 -2.7935 -1.1118 -1.1118 -0.1976 -0.1976 2.8595 2.8595 3.3082 3.3082 3.9828 3.9828 4.4621 4.4621 4.6873 4.6873 5.0630 5.0630 5.4081 5.4081 5.7900 5.7900 5.8915 5.8915 6.6937 6.6937 7.1235 7.1235 8.6883 8.6883 9.0719 9.0719 9.4460 9.4460 10.0821 10.0821 10.4669 10.4669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1365-0.4426 ( 5810 PWs) bands (ev): -19.9761 -19.9761 -19.9624 -19.9624 -6.8035 -6.8035 -6.7868 -6.7868 -5.6732 -5.6732 -5.2725 -5.2725 -4.9020 -4.9020 -4.8019 -4.8019 -4.5604 -4.5604 -4.2640 -4.2640 -3.1660 -3.1660 -2.7429 -2.7429 -1.1915 -1.1915 -0.2779 -0.2779 2.9529 2.9529 3.6255 3.6255 4.3352 4.3352 4.3988 4.3988 4.7490 4.7490 5.0340 5.0340 5.1232 5.1232 5.8692 5.8692 6.1098 6.1098 6.8153 6.8153 6.8517 6.8517 8.9439 8.9439 9.1359 9.1359 9.4819 9.4819 9.8935 9.8935 9.9789 9.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3956 0.0685 ( 5795 PWs) bands (ev): -19.9805 -19.9805 -19.9586 -19.9586 -6.8206 -6.8206 -6.7763 -6.7763 -5.7815 -5.7815 -5.2101 -5.2101 -4.9591 -4.9591 -4.6985 -4.6985 -4.4873 -4.4873 -4.2185 -4.2185 -3.5186 -3.5186 -2.1987 -2.1987 -1.1004 -1.1004 -0.4621 -0.4621 2.8441 2.8441 3.0463 3.0463 4.1997 4.1997 4.3579 4.3579 4.7937 4.7937 5.1514 5.1514 5.5470 5.5470 5.6582 5.6582 5.8561 5.8561 6.5385 6.5385 6.8157 6.8157 8.6660 8.6660 8.9343 8.9343 9.1941 9.1941 9.4405 9.4405 10.0644 10.0644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3956 0.3584 ( 5816 PWs) bands (ev): -19.9848 -19.9848 -19.9538 -19.9538 -6.8265 -6.8265 -6.7855 -6.7855 -5.7645 -5.7645 -5.1577 -5.1577 -4.9425 -4.9425 -4.7529 -4.7529 -4.5713 -4.5713 -4.1256 -4.1256 -3.5342 -3.5342 -2.3484 -2.3484 -1.0663 -1.0663 -0.5326 -0.5326 3.1899 3.1899 3.3863 3.3863 3.8244 3.8244 4.4981 4.4981 4.5708 4.5708 5.1687 5.1687 5.6655 5.6655 5.7263 5.7263 6.0676 6.0676 6.7994 6.7994 7.0582 7.0582 8.6475 8.6475 8.9698 8.9698 9.2086 9.2086 9.4388 9.4388 9.7932 9.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3956-0.5112 ( 5809 PWs) bands (ev): -19.9814 -19.9814 -19.9566 -19.9566 -6.8392 -6.8392 -6.7843 -6.7843 -5.6602 -5.6602 -5.2767 -5.2767 -4.9660 -4.9660 -4.7572 -4.7572 -4.5892 -4.5892 -4.1071 -4.1071 -3.5468 -3.5468 -2.2904 -2.2904 -1.1588 -1.1588 -0.5210 -0.5210 3.2354 3.2354 3.6676 3.6676 3.7907 3.7907 4.4969 4.4969 5.0598 5.0598 5.1056 5.1056 5.6681 5.6681 5.9116 5.9116 6.0619 6.0619 6.6494 6.6494 6.7638 6.7638 8.7284 8.7284 8.8258 8.8258 9.1881 9.1881 9.5263 9.5263 9.9410 9.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3956-0.2213 ( 5807 PWs) bands (ev): -19.9752 -19.9752 -19.9634 -19.9634 -6.8282 -6.8282 -6.7768 -6.7768 -5.6916 -5.6916 -5.3341 -5.3341 -4.9585 -4.9585 -4.7270 -4.7270 -4.5041 -4.5041 -4.1660 -4.1660 -3.5309 -3.5309 -2.1683 -2.1683 -1.1746 -1.1746 -0.4885 -0.4885 2.9747 2.9747 3.4292 3.4292 4.0693 4.0693 4.3605 4.3605 5.0313 5.0313 5.2081 5.2081 5.4010 5.4010 5.6411 5.6411 5.8686 5.8686 6.5592 6.5592 6.9510 6.9510 8.5941 8.5941 8.9414 8.9414 9.1743 9.1743 9.4553 9.4553 10.0848 10.0848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3818 0.2742 ( 5800 PWs) bands (ev): -19.9743 -19.9743 -19.9645 -19.9645 -6.8143 -6.8143 -6.8069 -6.8069 -5.6318 -5.6318 -5.4513 -5.4513 -4.9816 -4.9816 -4.7281 -4.7281 -4.4606 -4.4606 -4.1906 -4.1906 -3.5321 -3.5321 -1.4255 -1.4255 -1.2932 -1.2932 -0.9505 -0.9505 2.8262 2.8262 3.1434 3.1434 4.2508 4.2508 4.5588 4.5588 4.7880 4.7880 5.1526 5.1526 5.6886 5.6886 5.8076 5.8076 5.9768 5.9768 6.6093 6.6093 6.9185 6.9185 7.8742 7.8742 8.1679 8.1679 8.7358 8.7358 9.1781 9.1781 10.1191 10.1192 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3818 0.5641 ( 5808 PWs) bands (ev): -19.9810 -19.9810 -19.9572 -19.9572 -6.8434 -6.8434 -6.7946 -6.7946 -5.6525 -5.6525 -5.3418 -5.3418 -5.0074 -5.0074 -4.7355 -4.7355 -4.5520 -4.5520 -4.0879 -4.0879 -3.6028 -3.6028 -1.5791 -1.5791 -1.4403 -1.4403 -0.7930 -0.7930 3.2358 3.2358 3.3916 3.3916 3.9652 3.9652 4.6189 4.6189 4.9342 4.9342 5.3277 5.3277 5.4260 5.4260 5.7102 5.7102 5.8781 5.8781 6.8031 6.8031 6.9684 6.9684 8.1259 8.1259 8.8168 8.8168 8.9565 8.9565 9.4502 9.4502 9.9882 9.9882 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 0.1007 0.1007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3818-0.3055 ( 5822 PWs) bands (ev): -19.9850 -19.9850 -19.9527 -19.9527 -6.8704 -6.8704 -6.7909 -6.7909 -5.6296 -5.6296 -5.2389 -5.2389 -4.9762 -4.9762 -4.7896 -4.7896 -4.6598 -4.6598 -4.0382 -4.0382 -3.6696 -3.6696 -1.7080 -1.7080 -1.5187 -1.5187 -0.6361 -0.6361 3.4466 3.4466 3.5420 3.5420 3.5695 3.5695 4.9463 4.9463 5.1378 5.1378 5.4472 5.4472 5.6788 5.6788 5.8451 5.8451 6.2129 6.2129 6.2919 6.2919 7.0525 7.0525 8.1729 8.1729 8.2868 8.2868 9.0653 9.0653 9.5793 9.5793 9.9397 9.9397 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0961 ev ! total energy = -248.70138792 Ry Harris-Foulkes estimate = -248.70138793 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.86186023 Ry hartree contribution = 17.93762814 Ry xc contribution = -109.74822834 Ry ewald contribution = -165.75254943 Ry smearing contrib. (-TS) = -0.00009852 Ry convergence has been achieved in 10 iterations Writing output data file BaAs3.save init_run : 1.90s CPU 2.03s WALL ( 1 calls) electrons : 61.56s CPU 62.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.62s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 52.90s CPU 53.61s WALL ( 11 calls) sum_band : 8.03s CPU 8.15s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.58s CPU 0.61s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 828 calls) cegterg : 50.78s CPU 51.31s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.14s WALL ( 396 calls) addusdens : 0.38s CPU 0.40s WALL ( 11 calls) Called by *egterg: h_psi : 34.13s CPU 34.64s WALL ( 1720 calls) s_psi : 1.78s CPU 1.85s WALL ( 1720 calls) g_psi : 0.08s CPU 0.08s WALL ( 1288 calls) cdiaghg : 11.09s CPU 10.97s WALL ( 1648 calls) cegterg:over : 1.74s CPU 1.71s WALL ( 1288 calls) cegterg:upda : 1.36s CPU 1.45s WALL ( 1288 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 396 calls) cdiaghg:chol : 0.52s CPU 0.65s WALL ( 1648 calls) cdiaghg:inve : 0.40s CPU 0.39s WALL ( 1648 calls) cdiaghg:para : 0.62s CPU 0.66s WALL ( 3296 calls) Called by h_psi: h_psi:vloc : 29.76s CPU 30.26s WALL ( 1720 calls) h_psi:vnl : 4.28s CPU 4.25s WALL ( 1720 calls) add_vuspsi : 2.12s CPU 2.10s WALL ( 1720 calls) General routines calbec : 2.82s CPU 2.83s WALL ( 2116 calls) fft : 0.11s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 33.06s CPU 33.57s WALL ( 307716 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 11.58s CPU 11.83s WALL ( 308139 calls) PWSCF : 1m 7.08s CPU 1m10.60s WALL This run was terminated on: 19:35:44 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=