Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:42 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 43 31 9 1132 693 110 Max 44 32 11 1136 705 113 Sum 1555 1135 337 40821 25125 4015 bravais-lattice index = 14 lattice parameter (alat) = 9.0757 a.u. unit-cell volume = 528.6029 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 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)= 9.075729 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 40821 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 25125 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 186, 68) NL pseudopotentials 0.26 Mb ( 93, 186) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 186, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.39 Mb ( 186, 2, 68) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 55.99341, renormalised to 56.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.1 secs total energy = -559.18444652 Ry Harris-Foulkes estimate = -560.74818407 Ry estimated scf accuracy < 1.83193574 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.8 total cpu time spent up to now is 24.0 secs total energy = -555.58963037 Ry Harris-Foulkes estimate = -566.87178907 Ry estimated scf accuracy < 61.89707768 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.7 total cpu time spent up to now is 35.2 secs total energy = -560.54616132 Ry Harris-Foulkes estimate = -560.57351144 Ry estimated scf accuracy < 0.09293815 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.8 total cpu time spent up to now is 41.3 secs total energy = -560.54511315 Ry Harris-Foulkes estimate = -560.55414749 Ry estimated scf accuracy < 0.03740503 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 4.7 total cpu time spent up to now is 49.5 secs total energy = -560.53810234 Ry Harris-Foulkes estimate = -560.55853779 Ry estimated scf accuracy < 0.15029479 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.1 total cpu time spent up to now is 55.9 secs total energy = -560.54868075 Ry Harris-Foulkes estimate = -560.55078021 Ry estimated scf accuracy < 0.01043275 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.3 total cpu time spent up to now is 62.5 secs total energy = -560.54961139 Ry Harris-Foulkes estimate = -560.54978021 Ry estimated scf accuracy < 0.00047605 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 4.4 total cpu time spent up to now is 72.6 secs total energy = -560.54981400 Ry Harris-Foulkes estimate = -560.54985819 Ry estimated scf accuracy < 0.00012904 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 1.6 total cpu time spent up to now is 78.7 secs total energy = -560.54982791 Ry Harris-Foulkes estimate = -560.54982867 Ry estimated scf accuracy < 0.00000298 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 3.9 total cpu time spent up to now is 88.0 secs total energy = -560.54982961 Ry Harris-Foulkes estimate = -560.54982988 Ry estimated scf accuracy < 0.00000109 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -560.54982971 Ry Harris-Foulkes estimate = -560.54982973 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-11, avg # of iterations = 3.2 total cpu time spent up to now is 102.3 secs total energy = -560.54982973 Ry Harris-Foulkes estimate = -560.54982973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 total cpu time spent up to now is 107.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3143 PWs) bands (ev): 3.4601 3.4601 5.0451 5.0451 5.0451 5.0451 5.3726 5.3726 5.3916 5.3916 5.3916 5.3916 7.6772 7.6772 8.5695 8.5695 8.5945 8.5945 8.5945 8.5945 9.0215 9.0215 9.0215 9.0215 9.0651 9.0651 9.5222 9.5222 9.5222 9.5222 11.0449 11.0449 11.0449 11.0449 11.1484 11.1484 11.2490 11.2490 11.2490 11.2490 11.3255 11.3255 11.3255 11.3255 11.4352 11.4352 11.8198 11.8198 11.8783 11.8783 11.8783 11.8783 12.4471 12.4471 12.5022 12.5022 12.5022 12.5022 12.5924 12.5924 12.5924 12.5924 12.8274 12.8274 15.9336 15.9336 16.4823 16.4824 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 0.0264 0.0264 0.0005 0.0005 0.0005 0.0005 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 0.2041 ( 3140 PWs) bands (ev): 3.7646 3.7646 5.0245 5.0432 5.0432 5.0598 5.3626 5.3626 5.3708 5.3971 5.3971 5.4128 7.6647 7.6647 8.4236 8.4236 8.6211 8.6211 8.6281 8.6399 9.0137 9.0137 9.1643 9.1800 9.2027 9.2027 9.5896 9.5909 9.5909 9.5939 10.7762 10.7762 10.8160 10.8872 10.8886 10.8886 10.9844 11.0219 11.0592 11.0592 11.3293 11.3293 11.3488 11.3488 11.3726 11.4301 11.4301 11.4434 11.5555 11.5861 11.5861 11.6055 12.3469 12.3469 12.3471 12.3963 12.4874 12.4874 12.9835 12.9835 13.2415 13.2415 13.2547 13.2675 15.7960 15.7960 16.3416 16.3416 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 0.9773 0.9773 0.9770 0.5315 0.0014 0.0014 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 0.4082 ( 3173 PWs) bands (ev): 4.6014 4.6014 5.0189 5.0535 5.0550 5.0550 5.3576 5.3576 5.3742 5.3965 5.3965 5.4155 7.1134 7.1134 8.4943 8.4943 8.7247 8.7247 8.7293 8.7425 8.9515 8.9515 9.4247 9.4502 9.4679 9.4679 9.8287 9.8454 9.8502 9.8502 10.2375 10.2375 10.2902 10.2975 10.2975 10.3133 10.4733 10.4733 10.6126 10.7048 10.7168 10.7168 11.3065 11.3065 11.3257 11.3589 11.4356 11.4356 11.5529 11.5529 11.6161 11.6310 12.4657 12.4657 12.4679 12.4950 12.4950 12.5064 12.8908 12.8908 13.7905 13.7905 13.8108 13.8160 14.9471 14.9471 15.6126 15.6126 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 0.0069 0.0069 0.0059 0.0008 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3142 PWs) bands (ev): 4.9911 4.9911 5.0339 5.0339 5.3025 5.3025 5.3677 5.3677 5.3981 5.3981 5.8749 5.8749 6.0342 6.0342 8.5555 8.5555 8.7896 8.7896 8.8030 8.8030 9.1152 9.1152 9.5288 9.5288 9.5635 9.5635 9.8894 9.8894 10.0082 10.0082 10.0220 10.0220 10.0590 10.0590 10.2004 10.2004 10.2473 10.2473 10.3822 10.3822 10.3828 10.3828 11.2871 11.2871 11.2871 11.2871 11.3970 11.3970 11.4989 11.4989 11.5701 11.5701 12.4813 12.4813 12.7714 12.7714 12.7938 12.7938 12.8331 12.8331 13.9192 13.9192 13.9347 13.9347 14.4910 14.4910 15.0507 15.0507 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 0.0022 0.0022 0.0000 0.0000 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 0.1925-0.0680 ( 3140 PWs) bands (ev): 3.7646 3.7646 5.0245 5.0432 5.0432 5.0598 5.3626 5.3626 5.3708 5.3971 5.3971 5.4128 7.6647 7.6647 8.4236 8.4236 8.6211 8.6211 8.6281 8.6399 9.0136 9.0136 9.1643 9.1800 9.2027 9.2027 9.5896 9.5909 9.5909 9.5939 10.7762 10.7762 10.8160 10.8872 10.8886 10.8886 10.9844 11.0219 11.0592 11.0592 11.3293 11.3293 11.3488 11.3488 11.3726 11.4301 11.4301 11.4434 11.5555 11.5861 11.5861 11.6055 12.3469 12.3469 12.3471 12.3963 12.4874 12.4874 12.9835 12.9835 13.2415 13.2415 13.2547 13.2675 15.7960 15.7960 16.3418 16.3420 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 0.9773 0.9773 0.9769 0.5314 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3155 PWs) bands (ev): 3.8647 3.8647 5.0227 5.0227 5.0587 5.0587 5.3511 5.3511 5.3919 5.3919 5.4073 5.4073 7.7143 7.7143 8.5555 8.5555 8.5794 8.5794 8.5922 8.5922 8.8654 8.8654 9.2567 9.2567 9.2877 9.2877 9.5796 9.5796 9.6072 9.6072 10.5736 10.5736 10.8259 10.8259 10.8529 10.8529 10.9130 10.9130 10.9986 10.9986 11.2530 11.2530 11.3254 11.3254 11.3824 11.3824 11.4225 11.4225 11.7702 11.7702 11.8167 11.8167 11.9353 11.9353 12.0419 12.0419 12.7134 12.7134 12.7568 12.7568 13.2398 13.2398 13.9529 13.9529 15.8159 15.8159 15.8835 15.8835 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 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 0.1925 0.3402 ( 3160 PWs) bands (ev): 4.5189 4.5215 5.0095 5.0243 5.0614 5.0648 5.3428 5.3437 5.3898 5.3955 5.4070 5.4200 7.4851 7.4890 8.4651 8.4717 8.6399 8.6419 8.6775 8.6792 8.9861 8.9869 9.4232 9.4476 9.4675 9.4713 9.6439 9.6445 9.8115 9.8214 10.0648 10.0752 10.4319 10.4407 10.4884 10.4970 10.5220 10.5258 10.7342 10.7674 10.8565 10.8819 11.2018 11.2060 11.2541 11.2805 11.3839 11.4359 11.5299 11.5632 11.6168 11.6187 11.9693 11.9843 12.0568 12.0750 12.8084 12.8166 12.8998 12.9005 13.7961 13.8072 14.1690 14.1702 15.1890 15.1896 15.3202 15.3286 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 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 0.1925-0.6804 ( 3147 PWs) bands (ev): 4.9772 4.9999 5.0252 5.0423 5.2612 5.3101 5.3521 5.3666 5.3884 5.3930 5.7563 5.7667 6.5889 6.5967 8.4409 8.4413 8.6670 8.6697 8.8496 8.8497 9.1572 9.1705 9.5082 9.5090 9.5478 9.5579 9.7937 9.8083 9.8564 9.8973 9.9538 9.9812 10.0332 10.0479 10.1508 10.1870 10.2317 10.2571 10.4324 10.4659 10.5955 10.6242 11.1556 11.1671 11.2076 11.2685 11.3274 11.3796 11.4735 11.4953 11.5553 11.5648 12.0449 12.0560 12.1314 12.1352 12.7309 12.7455 13.0320 13.0334 14.0653 14.0737 14.0856 14.0919 14.8270 14.8357 15.1379 15.1453 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 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 0.1925-0.4763 ( 3150 PWs) bands (ev): 4.9402 4.9823 5.0243 5.0460 5.1507 5.2391 5.3530 5.3551 5.3731 5.4065 5.4826 5.5229 6.9355 6.9385 8.3049 8.3171 8.6632 8.6741 8.9214 8.9328 9.0661 9.0784 9.5159 9.5316 9.6120 9.6173 9.7863 9.8046 9.8477 9.8662 9.9309 9.9679 10.0019 10.0273 10.1511 10.1742 10.3156 10.3178 10.5830 10.6408 10.6559 10.6929 11.2175 11.2292 11.2400 11.2980 11.3364 11.3709 11.4515 11.4834 11.6252 11.6287 12.0239 12.0289 12.1137 12.1226 12.7764 12.7880 13.0498 13.0628 13.8809 13.8875 14.0567 14.0582 14.8284 14.8468 15.1575 15.1793 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 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 0.1925-0.2722 ( 3156 PWs) bands (ev): 4.2473 4.2482 5.0158 5.0358 5.0485 5.0621 5.3432 5.3640 5.3704 5.3983 5.3996 5.4194 7.5543 7.5592 8.3704 8.3767 8.5126 8.5173 8.8002 8.8123 9.0292 9.0394 9.3359 9.3620 9.3846 9.3931 9.6668 9.6680 9.6929 9.7004 10.3559 10.3812 10.4560 10.4679 10.5376 10.5702 10.7026 10.7426 10.8587 10.9087 10.9102 10.9102 11.2945 11.3013 11.3189 11.3484 11.3770 11.4037 11.5818 11.6271 11.6330 11.6700 12.1408 12.1685 12.1910 12.2088 12.5489 12.5846 12.9192 12.9406 13.6462 13.6476 14.0489 14.0695 14.9924 15.0391 15.6880 15.7376 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 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 0.3849-0.1361 ( 3173 PWs) bands (ev): 4.6014 4.6014 5.0189 5.0535 5.0550 5.0550 5.3576 5.3576 5.3742 5.3965 5.3965 5.4155 7.1134 7.1134 8.4943 8.4943 8.7247 8.7247 8.7293 8.7425 8.9515 8.9515 9.4247 9.4502 9.4679 9.4679 9.8287 9.8454 9.8502 9.8502 10.2375 10.2375 10.2902 10.2975 10.2975 10.3133 10.4733 10.4733 10.6126 10.7048 10.7168 10.7168 11.3065 11.3065 11.3257 11.3588 11.4356 11.4356 11.5529 11.5529 11.6161 11.6309 12.4657 12.4657 12.4679 12.4950 12.4950 12.5064 12.8908 12.8908 13.7905 13.7905 13.8108 13.8160 14.9471 14.9471 15.6127 15.6127 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 0.0069 0.0069 0.0059 0.0008 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3160 PWs) bands (ev): 4.5189 4.5215 5.0095 5.0243 5.0614 5.0648 5.3428 5.3437 5.3898 5.3955 5.4070 5.4200 7.4851 7.4890 8.4651 8.4717 8.6399 8.6419 8.6775 8.6792 8.9861 8.9869 9.4232 9.4476 9.4675 9.4713 9.6439 9.6445 9.8115 9.8215 10.0648 10.0752 10.4319 10.4407 10.4884 10.4970 10.5220 10.5258 10.7342 10.7674 10.8565 10.8819 11.2018 11.2059 11.2541 11.2805 11.3839 11.4359 11.5299 11.5632 11.6168 11.6187 11.9693 11.9843 12.0568 12.0750 12.8084 12.8166 12.8998 12.9005 13.7961 13.8072 14.1690 14.1702 15.1890 15.1896 15.3202 15.3286 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 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 0.3849 0.2722 ( 3158 PWs) bands (ev): 4.8963 4.8963 5.0030 5.0030 5.1173 5.1173 5.3327 5.3327 5.4093 5.4093 5.4295 5.4295 7.6454 7.6454 8.2423 8.2423 8.8065 8.8065 8.8360 8.8360 8.8502 8.8502 9.5235 9.5235 9.6008 9.6008 9.6361 9.6361 9.7945 9.7945 9.8583 9.8583 10.2199 10.2199 10.4702 10.4702 10.5047 10.5047 10.6620 10.6620 10.7154 10.7154 10.9687 10.9687 11.0059 11.0059 11.4222 11.4222 11.5119 11.5119 11.5407 11.5407 11.5517 11.5517 11.7019 11.7019 13.2351 13.2351 13.2526 13.2526 13.9454 13.9454 14.0217 14.0217 14.7995 14.7995 14.8526 14.8526 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 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 0.3849-0.7485 ( 3151 PWs) bands (ev): 4.9751 5.0011 5.0151 5.0347 5.2784 5.3262 5.3362 5.3642 5.3962 5.4118 5.9858 5.9922 7.2054 7.2073 7.8578 7.8738 8.8411 8.8524 9.0477 9.0512 9.2261 9.2323 9.3909 9.3975 9.5424 9.5564 9.6413 9.6432 9.7125 9.7204 9.9221 9.9261 10.0331 10.0741 10.2098 10.2419 10.2429 10.2696 10.5435 10.5760 10.6070 10.6096 10.8375 10.8501 10.8984 10.9311 11.3303 11.3359 11.3420 11.3919 11.4816 11.5100 11.6668 11.7015 11.7229 11.7756 12.7030 12.7065 13.3431 13.3449 14.0424 14.0646 14.2486 14.2605 14.4898 14.4943 14.7199 14.7285 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 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 0.3849-0.5443 ( 3150 PWs) bands (ev): 4.9695 5.0095 5.0315 5.0346 5.2690 5.3377 5.3487 5.3503 5.3756 5.4109 6.2502 6.2576 6.9862 7.0215 7.5640 7.5746 8.8405 8.8405 9.0988 9.1068 9.1460 9.1547 9.5257 9.5438 9.5543 9.5704 9.6561 9.6648 9.7199 9.7311 9.8403 9.8859 9.8980 9.9206 10.0656 10.0759 10.3544 10.3993 10.6156 10.6666 10.6921 10.7303 10.9917 11.0131 11.0234 11.0905 11.1317 11.2189 11.2959 11.2998 11.5734 11.5824 11.8021 11.8103 11.8862 11.9056 12.4841 12.4859 13.1413 13.1433 14.0194 14.0262 14.2170 14.2705 14.6469 14.6932 15.0361 15.0434 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 0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3150 PWs) bands (ev): 4.9402 4.9823 5.0243 5.0460 5.1507 5.2391 5.3530 5.3551 5.3731 5.4065 5.4826 5.5229 6.9355 6.9385 8.3049 8.3171 8.6632 8.6741 8.9214 8.9328 9.0661 9.0784 9.5159 9.5316 9.6120 9.6173 9.7863 9.8046 9.8477 9.8662 9.9309 9.9679 10.0019 10.0273 10.1511 10.1742 10.3156 10.3178 10.5830 10.6408 10.6559 10.6929 11.2175 11.2292 11.2400 11.2979 11.3364 11.3709 11.4515 11.4834 11.6252 11.6287 12.0239 12.0289 12.1137 12.1226 12.7764 12.7880 13.0498 13.0628 13.8809 13.8875 14.0567 14.0582 14.8284 14.8468 15.1575 15.1793 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 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 = 0.0000-0.5774 0.2041 ( 3142 PWs) bands (ev): 4.9911 4.9911 5.0339 5.0339 5.3025 5.3025 5.3677 5.3677 5.3981 5.3981 5.8749 5.8749 6.0342 6.0342 8.5555 8.5555 8.7896 8.7896 8.8029 8.8029 9.1152 9.1152 9.5288 9.5288 9.5635 9.5635 9.8894 9.8894 10.0082 10.0082 10.0220 10.0220 10.0590 10.0590 10.2004 10.2004 10.2474 10.2474 10.3822 10.3822 10.3828 10.3828 11.2871 11.2871 11.2871 11.2871 11.3970 11.3970 11.4988 11.4988 11.5701 11.5701 12.4813 12.4813 12.7714 12.7714 12.7938 12.7938 12.8331 12.8331 13.9192 13.9192 13.9347 13.9347 14.4910 14.4910 15.0508 15.0508 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 0.0022 0.0022 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 3147 PWs) bands (ev): 4.9772 4.9999 5.0252 5.0423 5.2612 5.3101 5.3521 5.3666 5.3884 5.3930 5.7563 5.7667 6.5889 6.5967 8.4409 8.4413 8.6670 8.6697 8.8496 8.8497 9.1572 9.1705 9.5082 9.5090 9.5478 9.5579 9.7937 9.8083 9.8564 9.8973 9.9538 9.9812 10.0332 10.0480 10.1508 10.1870 10.2317 10.2571 10.4324 10.4659 10.5955 10.6242 11.1556 11.1671 11.2076 11.2685 11.3274 11.3796 11.4735 11.4953 11.5553 11.5648 12.0449 12.0560 12.1314 12.1352 12.7309 12.7455 13.0320 13.0333 14.0653 14.0737 14.0855 14.0919 14.8270 14.8357 15.1379 15.1453 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 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 = 0.0000-0.5774 0.6124 ( 3151 PWs) bands (ev): 4.9751 5.0011 5.0151 5.0347 5.2784 5.3262 5.3362 5.3642 5.3962 5.4118 5.9858 5.9922 7.2054 7.2073 7.8578 7.8738 8.8411 8.8524 9.0477 9.0512 9.2261 9.2323 9.3909 9.3975 9.5424 9.5564 9.6413 9.6432 9.7125 9.7204 9.9221 9.9261 10.0331 10.0741 10.2098 10.2420 10.2430 10.2696 10.5435 10.5760 10.6070 10.6096 10.8375 10.8501 10.8984 10.9311 11.3303 11.3359 11.3420 11.3919 11.4816 11.5100 11.6668 11.7015 11.7229 11.7756 12.7030 12.7065 13.3431 13.3449 14.0424 14.0646 14.2486 14.2605 14.4898 14.4943 14.7199 14.7285 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 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 = 0.0000-0.5774-0.4082 ( 3138 PWs) bands (ev): 4.9925 4.9925 5.0129 5.0129 5.3205 5.3205 5.3441 5.3441 5.4165 5.4165 6.5264 6.5264 6.7172 6.7172 7.8992 7.8992 9.1371 9.1371 9.2251 9.2251 9.2954 9.2954 9.3707 9.3707 9.5394 9.5394 9.5408 9.5408 9.6226 9.6226 9.9249 9.9249 9.9309 9.9309 10.1901 10.1901 10.3806 10.3806 10.3825 10.3825 10.5480 10.5480 10.6921 10.6921 10.7173 10.7173 11.3820 11.3820 11.4153 11.4153 11.4516 11.4516 11.5327 11.5327 11.5881 11.5881 13.2952 13.2952 13.4515 13.4515 13.5039 13.5039 14.2641 14.2641 14.3995 14.3995 14.4423 14.4423 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 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 = 0.1667 0.2887-0.2041 ( 3160 PWs) bands (ev): 4.5189 4.5215 5.0095 5.0243 5.0614 5.0648 5.3428 5.3437 5.3898 5.3955 5.4070 5.4200 7.4851 7.4890 8.4651 8.4717 8.6399 8.6419 8.6775 8.6792 8.9861 8.9869 9.4232 9.4476 9.4675 9.4713 9.6439 9.6445 9.8115 9.8215 10.0648 10.0752 10.4319 10.4407 10.4884 10.4970 10.5220 10.5258 10.7342 10.7674 10.8565 10.8819 11.2018 11.2060 11.2541 11.2805 11.3839 11.4359 11.5299 11.5632 11.6168 11.6187 11.9693 11.9843 12.0568 12.0750 12.8084 12.8166 12.8998 12.9005 13.7961 13.8072 14.1690 14.1702 15.1890 15.1896 15.3202 15.3286 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 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 = 0.1667 0.2887 0.0000 ( 3156 PWs) bands (ev): 4.2473 4.2482 5.0158 5.0358 5.0485 5.0621 5.3432 5.3640 5.3704 5.3983 5.3996 5.4194 7.5543 7.5592 8.3704 8.3767 8.5126 8.5173 8.8002 8.8123 9.0292 9.0394 9.3359 9.3620 9.3846 9.3931 9.6668 9.6680 9.6929 9.7004 10.3559 10.3812 10.4560 10.4679 10.5376 10.5702 10.7026 10.7426 10.8587 10.9087 10.9102 10.9102 11.2945 11.3013 11.3189 11.3484 11.3770 11.4037 11.5818 11.6271 11.6330 11.6700 12.1408 12.1685 12.1910 12.2088 12.5489 12.5846 12.9192 12.9406 13.6462 13.6476 14.0489 14.0695 14.9924 15.0390 15.6880 15.7376 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 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 = 0.1667 0.2887-0.8165 ( 3158 PWs) bands (ev): 4.9526 4.9893 5.0209 5.0455 5.1735 5.2663 5.3438 5.3619 5.3881 5.3946 5.5332 5.5696 7.3060 7.3108 8.1385 8.1497 8.6050 8.6149 8.9484 8.9790 9.1124 9.1282 9.4465 9.4764 9.6114 9.6311 9.6641 9.7082 9.8062 9.8353 9.8630 9.9015 10.0709 10.0822 10.1499 10.1842 10.3661 10.3978 10.6071 10.6578 10.6760 10.7201 11.0623 11.0931 11.1182 11.1800 11.2670 11.3139 11.3984 11.4243 11.5758 11.5960 11.7653 11.7985 12.0062 12.0168 12.5695 12.5971 13.1519 13.1676 13.9945 13.9970 14.1537 14.1728 14.7171 14.7393 15.3689 15.3816 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 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 = 0.1667 0.2887-0.6124 ( 3160 PWs) bands (ev): 4.9729 5.0005 5.0337 5.0394 5.2733 5.3151 5.3487 5.3729 5.3892 5.3958 6.2990 6.3135 6.7732 6.8049 7.9182 7.9291 8.5115 8.5184 9.1110 9.1211 9.2685 9.2915 9.4856 9.5101 9.5333 9.5538 9.6300 9.6730 9.6996 9.7222 9.8669 9.9022 9.9795 9.9840 10.1701 10.1797 10.2963 10.3117 10.4971 10.5104 10.7498 10.7668 10.9398 11.0071 11.0523 11.1469 11.1732 11.2178 11.2305 11.2739 11.5711 11.5824 11.8375 11.8649 11.9398 11.9816 12.3383 12.3711 13.1746 13.1984 14.0458 14.0641 14.2468 14.2665 14.6775 14.6971 14.9884 15.0046 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 0.9877 0.8788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3147 PWs) bands (ev): 4.9772 4.9999 5.0252 5.0423 5.2612 5.3101 5.3521 5.3666 5.3884 5.3930 5.7563 5.7667 6.5889 6.5967 8.4409 8.4413 8.6670 8.6697 8.8496 8.8497 9.1572 9.1705 9.5081 9.5090 9.5478 9.5579 9.7937 9.8083 9.8564 9.8973 9.9538 9.9812 10.0332 10.0480 10.1508 10.1870 10.2317 10.2571 10.4324 10.4659 10.5955 10.6242 11.1556 11.1671 11.2076 11.2685 11.3274 11.3795 11.4735 11.4953 11.5553 11.5648 12.0449 12.0560 12.1314 12.1352 12.7309 12.7455 13.0319 13.0333 14.0653 14.0737 14.0856 14.0919 14.8270 14.8357 15.1379 15.1453 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 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 = 0.1667-0.6736 0.3402 ( 3150 PWs) bands (ev): 4.9402 4.9823 5.0243 5.0460 5.1507 5.2391 5.3530 5.3551 5.3731 5.4065 5.4826 5.5229 6.9355 6.9385 8.3049 8.3171 8.6632 8.6741 8.9214 8.9328 9.0661 9.0784 9.5158 9.5316 9.6120 9.6173 9.7863 9.8046 9.8477 9.8662 9.9309 9.9679 10.0019 10.0273 10.1511 10.1742 10.3156 10.3178 10.5830 10.6408 10.6559 10.6929 11.2175 11.2292 11.2400 11.2979 11.3364 11.3709 11.4515 11.4834 11.6252 11.6287 12.0239 12.0289 12.1137 12.1226 12.7764 12.7880 13.0498 13.0628 13.8809 13.8875 14.0567 14.0582 14.8284 14.8468 15.1575 15.1793 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 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 = 0.1667-0.6736 0.5443 ( 3158 PWs) bands (ev): 4.9526 4.9893 5.0209 5.0455 5.1735 5.2663 5.3438 5.3619 5.3881 5.3946 5.5332 5.5696 7.3060 7.3108 8.1385 8.1497 8.6050 8.6148 8.9484 8.9790 9.1124 9.1282 9.4465 9.4764 9.6114 9.6311 9.6641 9.7082 9.8062 9.8353 9.8630 9.9015 10.0709 10.0823 10.1499 10.1842 10.3661 10.3977 10.6071 10.6578 10.6760 10.7201 11.0623 11.0931 11.1182 11.1800 11.2670 11.3139 11.3984 11.4243 11.5758 11.5960 11.7653 11.7985 12.0062 12.0168 12.5695 12.5971 13.1519 13.1676 13.9945 13.9970 14.1537 14.1728 14.7171 14.7393 15.3689 15.3816 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 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 = 0.1667-0.6736-0.4763 ( 3151 PWs) bands (ev): 4.9751 5.0011 5.0151 5.0347 5.2783 5.3262 5.3362 5.3642 5.3962 5.4118 5.9858 5.9922 7.2054 7.2073 7.8578 7.8738 8.8411 8.8524 9.0477 9.0512 9.2261 9.2323 9.3909 9.3975 9.5424 9.5564 9.6413 9.6432 9.7125 9.7204 9.9221 9.9261 10.0331 10.0741 10.2098 10.2420 10.2430 10.2696 10.5435 10.5760 10.6070 10.6096 10.8375 10.8501 10.8984 10.9311 11.3303 11.3359 11.3420 11.3919 11.4816 11.5100 11.6668 11.7015 11.7229 11.7756 12.7030 12.7065 13.3431 13.3449 14.0424 14.0646 14.2486 14.2605 14.4898 14.4943 14.7199 14.7285 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 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 = 0.1667-0.6736-0.2722 ( 3164 PWs) bands (ev): 4.9724 4.9958 5.0307 5.0342 5.2898 5.2984 5.3595 5.3712 5.3886 5.4079 6.5714 6.5881 7.0234 7.0321 7.6030 7.6349 8.4797 8.4850 9.2093 9.2317 9.4414 9.4584 9.4816 9.4905 9.4991 9.5230 9.5286 9.5651 9.6016 9.6017 9.7877 9.8132 10.1181 10.1367 10.1563 10.1889 10.3212 10.3538 10.4150 10.4557 10.6871 10.7529 10.7874 10.8247 10.8610 10.8757 11.1440 11.2005 11.2164 11.2581 11.6153 11.6228 11.6437 11.6642 11.8093 11.8515 12.3857 12.4153 13.3353 13.3391 14.1428 14.1837 14.2827 14.3050 14.3337 14.3606 14.8287 14.8513 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 0.7129 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3160 PWs) bands (ev): 4.9729 5.0005 5.0337 5.0394 5.2733 5.3151 5.3487 5.3729 5.3892 5.3958 6.2990 6.3135 6.7732 6.8049 7.9182 7.9291 8.5115 8.5184 9.1110 9.1211 9.2685 9.2915 9.4856 9.5101 9.5333 9.5539 9.6300 9.6730 9.6996 9.7222 9.8669 9.9022 9.9795 9.9840 10.1701 10.1797 10.2963 10.3117 10.4971 10.5104 10.7498 10.7668 10.9398 11.0071 11.0523 11.1469 11.1732 11.2178 11.2305 11.2739 11.5711 11.5824 11.8375 11.8649 11.9398 11.9816 12.3383 12.3711 13.1746 13.1984 14.0458 14.0641 14.2468 14.2665 14.6776 14.6971 14.9884 15.0046 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 0.9877 0.8788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3150 PWs) bands (ev): 4.9695 5.0095 5.0315 5.0346 5.2690 5.3377 5.3487 5.3503 5.3756 5.4109 6.2502 6.2576 6.9862 7.0215 7.5640 7.5746 8.8405 8.8405 9.0988 9.1068 9.1460 9.1547 9.5257 9.5438 9.5543 9.5704 9.6561 9.6648 9.7199 9.7311 9.8403 9.8859 9.8980 9.9206 10.0656 10.0759 10.3544 10.3993 10.6156 10.6666 10.6921 10.7303 10.9917 11.0131 11.0234 11.0905 11.1317 11.2189 11.2959 11.2997 11.5734 11.5824 11.8021 11.8103 11.8862 11.9056 12.4841 12.4859 13.1413 13.1433 14.0194 14.0262 14.2170 14.2705 14.6469 14.6932 15.0361 15.0434 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 0.0018 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3160 PWs) bands (ev): 4.9729 5.0005 5.0337 5.0394 5.2733 5.3151 5.3487 5.3729 5.3892 5.3958 6.2990 6.3135 6.7732 6.8049 7.9182 7.9291 8.5115 8.5184 9.1110 9.1211 9.2685 9.2915 9.4856 9.5101 9.5333 9.5539 9.6300 9.6730 9.6996 9.7222 9.8669 9.9022 9.9795 9.9840 10.1701 10.1797 10.2963 10.3117 10.4971 10.5104 10.7498 10.7668 10.9398 11.0071 11.0523 11.1469 11.1732 11.2178 11.2305 11.2739 11.5711 11.5824 11.8375 11.8649 11.9398 11.9816 12.3383 12.3711 13.1746 13.1984 14.0458 14.0641 14.2468 14.2665 14.6776 14.6971 14.9884 15.0046 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 0.9877 0.8788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3981 ev ! total energy = -560.54982973 Ry Harris-Foulkes estimate = -560.54982973 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.34870682 Ry hartree contribution = 155.20255860 Ry xc contribution = -220.74276575 Ry ewald contribution = -343.66075818 Ry smearing contrib. (-TS) = -0.00015758 Ry convergence has been achieved in 13 iterations Writing output data file ZrZnNi4.save init_run : 7.12s CPU 3.74s WALL ( 1 calls) electrons : 192.27s CPU 101.22s WALL ( 1 calls) Called by init_run: wfcinit : 6.30s CPU 3.28s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 161.03s CPU 84.88s WALL ( 13 calls) sum_band : 27.26s CPU 14.26s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.12s CPU 0.06s WALL ( 14 calls) newd : 3.88s CPU 2.01s WALL ( 14 calls) mix_rho : 0.12s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.17s WALL ( 864 calls) cegterg : 156.81s CPU 82.73s WALL ( 416 calls) Called by sum_band: sum_band:bec : 7.79s CPU 3.89s WALL ( 416 calls) addusdens : 0.83s CPU 0.52s WALL ( 13 calls) Called by *egterg: h_psi : 100.92s CPU 53.31s WALL ( 1687 calls) s_psi : 7.26s CPU 3.71s WALL ( 1687 calls) g_psi : 0.10s CPU 0.06s WALL ( 1239 calls) cdiaghg : 41.51s CPU 22.04s WALL ( 1655 calls) cegterg:over : 4.93s CPU 2.52s WALL ( 1239 calls) cegterg:upda : 3.08s CPU 1.60s WALL ( 1239 calls) cegterg:last : 1.18s CPU 0.68s WALL ( 445 calls) cdiaghg:chol : 2.37s CPU 1.24s WALL ( 1655 calls) cdiaghg:inve : 1.42s CPU 0.79s WALL ( 1655 calls) cdiaghg:para : 2.58s CPU 1.39s WALL ( 3310 calls) Called by h_psi: h_psi:vloc : 84.79s CPU 44.94s WALL ( 1687 calls) h_psi:vnl : 15.95s CPU 8.29s WALL ( 1687 calls) add_vuspsi : 10.14s CPU 5.21s WALL ( 1687 calls) General routines calbec : 7.74s CPU 4.11s WALL ( 2103 calls) fft : 0.41s CPU 0.21s WALL ( 418 calls) ffts : 0.06s CPU 0.04s WALL ( 108 calls) fftw : 94.45s CPU 50.21s WALL ( 372592 calls) interpolate : 0.14s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 40.59s CPU 21.37s WALL ( 373118 calls) PWSCF : 3m23.20s CPU 1m51.68s WALL This run was terminated on: 4:26:33 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=