Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:12 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-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 33 23 7 769 460 75 Max 34 24 8 773 475 79 Sum 1213 859 253 27725 16889 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.1283 a.u. unit-cell volume = 379.7432 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.128336 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 120, 44) NL pseudopotentials 0.09 Mb ( 60, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 770) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 120, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.99684, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 8.8 secs total energy = -387.73970689 Ry Harris-Foulkes estimate = -388.72974120 Ry estimated scf accuracy < 1.15143739 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 total cpu time spent up to now is 15.7 secs total energy = -385.43783662 Ry Harris-Foulkes estimate = -394.59306803 Ry estimated scf accuracy < 58.27538895 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.2 secs total energy = -388.59839599 Ry Harris-Foulkes estimate = -388.61555232 Ry estimated scf accuracy < 0.15865735 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.4 secs total energy = -388.57294364 Ry Harris-Foulkes estimate = -388.60082647 Ry estimated scf accuracy < 0.11744205 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.7 total cpu time spent up to now is 27.8 secs total energy = -388.58358053 Ry Harris-Foulkes estimate = -388.58433652 Ry estimated scf accuracy < 0.00201293 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-06, avg # of iterations = 5.0 total cpu time spent up to now is 34.5 secs total energy = -388.58525741 Ry Harris-Foulkes estimate = -388.58542159 Ry estimated scf accuracy < 0.00059114 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.1 total cpu time spent up to now is 38.3 secs total energy = -388.58531815 Ry Harris-Foulkes estimate = -388.58536516 Ry estimated scf accuracy < 0.00020232 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 42.0 secs total energy = -388.58533248 Ry Harris-Foulkes estimate = -388.58534609 Ry estimated scf accuracy < 0.00003819 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.4 total cpu time spent up to now is 45.8 secs total energy = -388.58533829 Ry Harris-Foulkes estimate = -388.58533834 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 3.8 total cpu time spent up to now is 51.2 secs total energy = -388.58533850 Ry Harris-Foulkes estimate = -388.58533851 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-11, avg # of iterations = 2.8 total cpu time spent up to now is 55.6 secs total energy = -388.58533850 Ry Harris-Foulkes estimate = -388.58533850 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 2.1 total cpu time spent up to now is 59.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -48.6425 -48.6425 -23.0107 -23.0107 -15.3528 -15.3528 -15.3528 -15.3528 -7.9717 -7.9717 -7.9717 -7.9717 -7.0133 -7.0133 -6.9457 -6.9457 -6.9457 -6.9457 3.3174 3.3174 10.2590 10.2590 10.4094 10.4094 10.4094 10.4094 11.5203 11.5203 11.5203 11.5203 13.8859 13.8859 13.8859 13.8859 13.9440 13.9440 15.8935 15.8935 15.8935 15.8935 17.0453 17.0453 17.8222 17.8222 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 0.0280 0.0280 0.0280 0.0280 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2118 PWs) bands (ev): -48.6423 -48.6423 -23.0117 -23.0117 -15.3566 -15.3566 -15.3532 -15.3526 -7.9802 -7.9801 -7.9801 -7.9646 -7.0137 -7.0137 -6.9554 -6.9495 -6.9495 -6.9388 3.5754 3.5754 10.0993 10.0993 10.4276 10.4276 10.5166 10.5223 11.5806 11.5941 11.5941 11.6079 13.4444 13.4444 13.7516 13.7665 13.7972 13.7972 15.3135 15.3135 15.3578 15.4287 17.0830 17.0830 18.1015 18.1015 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 0.9982 0.9946 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2127 PWs) bands (ev): -48.6420 -48.6420 -23.0138 -23.0138 -15.3650 -15.3650 -15.3535 -15.3528 -7.9991 -7.9991 -7.9836 -7.9642 -7.0158 -7.0158 -6.9607 -6.9573 -6.9573 -6.9399 4.2660 4.2660 9.4731 9.4731 10.6679 10.6679 10.7830 10.7850 11.7767 11.8048 11.8048 11.8420 12.7384 12.7384 13.2371 13.2888 13.2909 13.2909 14.8905 14.8905 15.0135 15.0841 15.8864 15.8864 18.3614 18.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2129 PWs) bands (ev): -48.6418 -48.6418 -23.0154 -23.0154 -15.3714 -15.3714 -15.3535 -15.3532 -8.0145 -8.0145 -7.9795 -7.9708 -7.0186 -7.0186 -6.9624 -6.9624 -6.9575 -6.9482 5.0266 5.0266 8.7607 8.7607 10.9040 10.9040 11.0316 11.0353 12.0468 12.0468 12.0652 12.1565 12.3530 12.3530 12.6076 12.6895 12.7155 12.7155 14.7313 14.7313 15.1184 15.1184 15.1187 15.1526 17.9298 17.9298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2118 PWs) bands (ev): -48.6423 -48.6423 -23.0117 -23.0117 -15.3566 -15.3566 -15.3532 -15.3526 -7.9802 -7.9801 -7.9801 -7.9646 -7.0137 -7.0137 -6.9554 -6.9495 -6.9495 -6.9388 3.5754 3.5754 10.0993 10.0993 10.4276 10.4276 10.5166 10.5223 11.5806 11.5941 11.5941 11.6079 13.4444 13.4444 13.7516 13.7665 13.7972 13.7972 15.3135 15.3135 15.3578 15.4287 17.0830 17.0830 18.1015 18.1015 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 0.9982 0.9946 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2129 PWs) bands (ev): -48.6423 -48.6423 -23.0121 -23.0121 -15.3576 -15.3576 -15.3533 -15.3533 -7.9843 -7.9843 -7.9712 -7.9712 -7.0139 -7.0139 -6.9561 -6.9561 -6.9423 -6.9423 3.6610 3.6610 9.9399 9.9399 10.5354 10.5354 10.6064 10.6064 11.5565 11.5565 11.6487 11.6487 13.5708 13.5708 13.5927 13.5927 13.6629 13.6629 14.5301 14.5301 15.9419 15.9419 17.8959 17.8959 17.9689 17.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2128 PWs) bands (ev): -48.6421 -48.6420 -23.0138 -23.0135 -15.3637 -15.3635 -15.3542 -15.3536 -7.9984 -7.9913 -7.9872 -7.9677 -7.0162 -7.0145 -6.9631 -6.9608 -6.9503 -6.9409 4.2011 4.2198 9.4978 9.5309 10.6722 10.7273 10.8432 10.8449 11.6601 11.6780 11.7886 11.8075 12.8062 12.8436 13.2321 13.2457 13.3339 13.3810 14.2413 14.2788 15.6592 15.6652 16.5854 16.5889 18.1852 18.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2123 PWs) bands (ev): -48.6418 -48.6418 -23.0156 -23.0150 -15.3696 -15.3695 -15.3551 -15.3546 -8.0123 -8.0110 -7.9857 -7.9718 -7.0195 -7.0162 -6.9664 -6.9649 -6.9548 -6.9467 4.9544 5.0150 8.9957 9.0024 10.6175 10.6955 11.0814 11.0898 11.8875 11.9202 11.9663 11.9886 12.2428 12.2894 12.7566 12.7983 12.8838 12.9249 14.5678 14.6292 15.1439 15.1531 15.4155 15.4531 17.9803 17.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2128 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0155 -15.3713 -15.3713 -15.3554 -15.3553 -8.0188 -8.0157 -7.9801 -7.9774 -7.0207 -7.0170 -6.9666 -6.9661 -6.9548 -6.9504 5.2563 5.3498 8.7760 8.8283 10.5494 10.5894 11.0946 11.0998 11.9459 11.9688 12.0873 12.1138 12.2290 12.2533 12.5863 12.6170 12.6699 12.7133 14.5848 14.6759 14.9794 15.0261 15.3007 15.3515 17.8065 17.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2134 PWs) bands (ev): -48.6419 -48.6419 -23.0152 -23.0146 -15.3676 -15.3675 -15.3553 -15.3547 -8.0084 -8.0062 -7.9863 -7.9686 -7.0187 -7.0152 -6.9658 -6.9608 -6.9582 -6.9428 4.6973 4.7532 9.2739 9.2915 10.5990 10.6450 10.8515 10.8718 11.7847 11.8159 11.9659 12.0075 12.3484 12.3984 12.8909 12.8930 13.1217 13.1349 14.4660 14.5315 15.0794 15.2200 15.9069 16.0374 17.7664 17.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2119 PWs) bands (ev): -48.6421 -48.6421 -23.0130 -23.0128 -15.3611 -15.3609 -15.3541 -15.3534 -7.9914 -7.9895 -7.9854 -7.9645 -7.0156 -7.0138 -6.9614 -6.9554 -6.9524 -6.9387 3.9713 3.9891 9.7721 9.7952 10.5360 10.5730 10.6676 10.6767 11.6300 11.6485 11.7441 11.7734 13.0039 13.0507 13.2264 13.2486 13.7363 13.7439 14.4792 14.5548 15.3868 15.3976 17.1223 17.1601 17.9304 18.0154 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 0.9994 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2127 PWs) bands (ev): -48.6420 -48.6420 -23.0138 -23.0138 -15.3650 -15.3650 -15.3535 -15.3528 -7.9991 -7.9991 -7.9836 -7.9642 -7.0158 -7.0158 -6.9607 -6.9573 -6.9573 -6.9399 4.2660 4.2660 9.4731 9.4731 10.6679 10.6679 10.7830 10.7850 11.7767 11.8048 11.8048 11.8420 12.7384 12.7384 13.2371 13.2888 13.2909 13.2909 14.8905 14.8905 15.0135 15.0841 15.8864 15.8864 18.3614 18.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2128 PWs) bands (ev): -48.6421 -48.6420 -23.0138 -23.0135 -15.3637 -15.3635 -15.3542 -15.3536 -7.9984 -7.9913 -7.9872 -7.9677 -7.0162 -7.0145 -6.9631 -6.9608 -6.9503 -6.9409 4.2011 4.2198 9.4978 9.5309 10.6722 10.7273 10.8432 10.8449 11.6601 11.6780 11.7886 11.8075 12.8062 12.8436 13.2321 13.2457 13.3339 13.3810 14.2413 14.2788 15.6592 15.6652 16.5854 16.5889 18.1852 18.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2121 PWs) bands (ev): -48.6419 -48.6419 -23.0145 -23.0145 -15.3669 -15.3669 -15.3541 -15.3541 -8.0011 -8.0011 -7.9821 -7.9821 -7.0164 -7.0164 -6.9656 -6.9656 -6.9473 -6.9473 4.5845 4.5845 9.0887 9.0887 11.0892 11.0892 11.1370 11.1370 11.6400 11.6400 11.7963 11.7963 12.5144 12.5144 13.0731 13.0731 13.1225 13.1225 13.8345 13.8345 16.0666 16.0666 16.8804 16.8804 17.3817 17.3817 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 0.5567 0.5567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2133 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0157 -15.3707 -15.3706 -15.3558 -15.3554 -8.0129 -8.0057 -7.9964 -7.9801 -7.0200 -7.0167 -6.9701 -6.9665 -6.9525 -6.9505 5.2013 5.2652 8.7253 8.7542 10.9156 11.0259 11.3679 11.3765 11.7217 11.7587 11.8035 11.8049 12.0545 12.1242 12.8302 12.8497 12.8855 12.9373 14.0868 14.1199 15.4370 15.5010 15.7602 15.8581 16.9171 16.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2140 PWs) bands (ev): -48.6416 -48.6416 -23.0172 -23.0162 -15.3708 -15.3708 -15.3583 -15.3582 -8.0192 -8.0170 -7.9894 -7.9836 -7.0218 -7.0165 -6.9728 -6.9675 -6.9560 -6.9512 5.5877 5.7410 8.8629 8.8639 10.0687 10.2386 11.3779 11.3793 11.6802 11.7172 11.9566 11.9709 12.1305 12.2395 12.5959 12.6633 12.7144 12.7547 14.2972 14.3716 15.0730 15.1350 15.4735 15.4836 17.0625 17.2201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2141 PWs) bands (ev): -48.6417 -48.6417 -23.0168 -23.0157 -15.3691 -15.3690 -15.3586 -15.3582 -8.0193 -8.0128 -7.9876 -7.9780 -7.0211 -7.0155 -6.9691 -6.9685 -6.9582 -6.9467 5.2976 5.4344 9.3543 9.4296 9.7929 9.8481 11.1190 11.1244 11.7515 11.7563 12.0357 12.0548 12.2101 12.2159 12.6980 12.7045 12.8262 12.8379 14.5071 14.5132 14.7514 14.7770 16.2610 16.2703 16.6337 16.8758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2134 PWs) bands (ev): -48.6419 -48.6419 -23.0152 -23.0146 -15.3676 -15.3675 -15.3553 -15.3547 -8.0084 -8.0062 -7.9863 -7.9686 -7.0187 -7.0152 -6.9658 -6.9608 -6.9582 -6.9428 4.6973 4.7532 9.2739 9.2915 10.5990 10.6450 10.8515 10.8718 11.7847 11.8159 11.9659 12.0075 12.3484 12.3984 12.8909 12.8930 13.1217 13.1349 14.4660 14.5315 15.0794 15.2200 15.9069 16.0374 17.7664 17.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2129 PWs) bands (ev): -48.6418 -48.6418 -23.0154 -23.0154 -15.3714 -15.3714 -15.3535 -15.3532 -8.0145 -8.0145 -7.9795 -7.9708 -7.0186 -7.0186 -6.9624 -6.9624 -6.9575 -6.9482 5.0266 5.0266 8.7607 8.7607 10.9040 10.9040 11.0316 11.0353 12.0468 12.0468 12.0652 12.1565 12.3530 12.3530 12.6076 12.6895 12.7155 12.7155 14.7313 14.7313 15.1184 15.1184 15.1187 15.1526 17.9298 17.9298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2123 PWs) bands (ev): -48.6418 -48.6418 -23.0156 -23.0150 -15.3696 -15.3695 -15.3551 -15.3546 -8.0123 -8.0110 -7.9857 -7.9718 -7.0195 -7.0162 -6.9664 -6.9649 -6.9548 -6.9467 4.9544 5.0150 8.9957 9.0024 10.6175 10.6955 11.0814 11.0898 11.8875 11.9202 11.9663 11.9886 12.2428 12.2894 12.7566 12.7983 12.8838 12.9249 14.5678 14.6292 15.1439 15.1531 15.4155 15.4531 17.9803 17.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2133 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0157 -15.3707 -15.3706 -15.3558 -15.3554 -8.0129 -8.0057 -7.9964 -7.9801 -7.0200 -7.0167 -6.9701 -6.9665 -6.9525 -6.9505 5.2013 5.2652 8.7253 8.7542 10.9156 11.0259 11.3679 11.3765 11.7217 11.7587 11.8035 11.8049 12.0545 12.1242 12.8302 12.8497 12.8855 12.9373 14.0868 14.1199 15.4370 15.5010 15.7602 15.8581 16.9171 16.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2124 PWs) bands (ev): -48.6416 -48.6416 -23.0165 -23.0165 -15.3737 -15.3737 -15.3546 -15.3546 -8.0117 -8.0117 -7.9940 -7.9940 -7.0199 -7.0199 -6.9678 -6.9678 -6.9551 -6.9551 5.6631 5.6631 8.2389 8.2389 11.5497 11.5497 11.6458 11.6458 11.6684 11.6684 11.7381 11.7381 11.7835 11.7835 12.8632 12.8632 12.8940 12.8940 13.9088 13.9088 15.6692 15.6692 15.9405 15.9405 16.0113 16.0113 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2133 PWs) bands (ev): -48.6415 -48.6415 -23.0172 -23.0165 -15.3734 -15.3734 -15.3564 -15.3562 -8.0172 -8.0123 -8.0006 -7.9878 -7.0219 -7.0183 -6.9726 -6.9647 -6.9589 -6.9535 5.8263 5.9401 8.2779 8.2783 10.8771 11.0102 11.5237 11.5662 11.6661 11.6712 11.7958 11.8003 12.0000 12.1698 12.6216 12.7394 12.8169 12.8471 14.0327 14.0874 15.2738 15.3985 15.4994 15.6281 16.2542 16.4199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2140 PWs) bands (ev): -48.6416 -48.6416 -23.0172 -23.0162 -15.3708 -15.3708 -15.3583 -15.3582 -8.0192 -8.0170 -7.9894 -7.9836 -7.0218 -7.0165 -6.9728 -6.9675 -6.9560 -6.9512 5.5877 5.7410 8.8629 8.8639 10.0687 10.2386 11.3779 11.3793 11.6802 11.7172 11.9566 11.9709 12.1305 12.2395 12.5959 12.6633 12.7144 12.7547 14.2972 14.3716 15.0730 15.1350 15.4735 15.4836 17.0625 17.2201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2128 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0155 -15.3713 -15.3713 -15.3554 -15.3553 -8.0188 -8.0157 -7.9801 -7.9774 -7.0207 -7.0170 -6.9666 -6.9661 -6.9548 -6.9504 5.2563 5.3498 8.7760 8.8283 10.5494 10.5894 11.0946 11.0998 11.9459 11.9688 12.0873 12.1138 12.2290 12.2533 12.5863 12.6170 12.6699 12.7133 14.5848 14.6759 14.9794 15.0261 15.3007 15.3515 17.8065 17.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2128 PWs) bands (ev): -48.6421 -48.6420 -23.0138 -23.0135 -15.3637 -15.3635 -15.3542 -15.3536 -7.9984 -7.9913 -7.9872 -7.9677 -7.0162 -7.0145 -6.9631 -6.9608 -6.9503 -6.9409 4.2011 4.2198 9.4978 9.5309 10.6722 10.7273 10.8432 10.8449 11.6601 11.6780 11.7886 11.8075 12.8062 12.8436 13.2321 13.2457 13.3339 13.3810 14.2413 14.2788 15.6592 15.6652 16.5854 16.5889 18.1852 18.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2119 PWs) bands (ev): -48.6421 -48.6421 -23.0130 -23.0128 -15.3611 -15.3609 -15.3541 -15.3534 -7.9914 -7.9895 -7.9854 -7.9645 -7.0156 -7.0138 -6.9614 -6.9554 -6.9524 -6.9387 3.9713 3.9891 9.7721 9.7952 10.5360 10.5730 10.6676 10.6767 11.6300 11.6485 11.7441 11.7734 13.0039 13.0507 13.2264 13.2486 13.7363 13.7439 14.4792 14.5548 15.3868 15.3976 17.1223 17.1601 17.9304 18.0154 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 0.9994 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2132 PWs) bands (ev): -48.6418 -48.6418 -23.0154 -23.0148 -15.3677 -15.3675 -15.3560 -15.3554 -8.0096 -8.0012 -7.9931 -7.9721 -7.0189 -7.0151 -6.9679 -6.9648 -6.9541 -6.9444 4.7878 4.8487 9.1701 9.2133 10.6712 10.7132 10.9792 11.0773 11.7223 11.7486 11.8879 11.9293 12.2580 12.3275 12.8865 12.9050 13.1213 13.1315 14.1897 14.2601 15.2450 15.4068 16.3312 16.4535 16.9920 17.1077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2127 PWs) bands (ev): -48.6417 -48.6416 -23.0167 -23.0157 -15.3700 -15.3698 -15.3580 -15.3576 -8.0190 -8.0138 -7.9905 -7.9780 -7.0213 -7.0160 -6.9714 -6.9674 -6.9560 -6.9491 5.3915 5.5249 9.0115 9.0716 10.0803 10.1674 11.2015 11.3416 11.7467 11.7943 11.9776 12.0317 12.1353 12.2141 12.6469 12.6870 12.7265 12.7774 14.4217 14.4911 14.9050 15.0441 15.6155 15.7174 16.9885 17.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2123 PWs) bands (ev): -48.6418 -48.6418 -23.0156 -23.0150 -15.3696 -15.3695 -15.3551 -15.3546 -8.0123 -8.0110 -7.9857 -7.9718 -7.0195 -7.0162 -6.9664 -6.9649 -6.9548 -6.9467 4.9544 5.0150 8.9957 9.0024 10.6175 10.6955 11.0814 11.0898 11.8875 11.9202 11.9663 11.9886 12.2428 12.2894 12.7566 12.7983 12.8838 12.9249 14.5678 14.6292 15.1439 15.1531 15.4155 15.4531 17.9803 17.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2134 PWs) bands (ev): -48.6419 -48.6419 -23.0152 -23.0146 -15.3676 -15.3675 -15.3553 -15.3547 -8.0084 -8.0062 -7.9863 -7.9686 -7.0187 -7.0152 -6.9658 -6.9608 -6.9582 -6.9428 4.6973 4.7532 9.2739 9.2915 10.5990 10.6450 10.8515 10.8718 11.7847 11.8159 11.9659 12.0075 12.3484 12.3984 12.8909 12.8930 13.1217 13.1349 14.4660 14.5315 15.0794 15.2200 15.9069 16.0374 17.7664 17.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2132 PWs) bands (ev): -48.6418 -48.6418 -23.0154 -23.0148 -15.3677 -15.3675 -15.3560 -15.3554 -8.0096 -8.0012 -7.9931 -7.9721 -7.0189 -7.0151 -6.9679 -6.9648 -6.9541 -6.9444 4.7878 4.8487 9.1701 9.2133 10.6712 10.7132 10.9792 11.0773 11.7223 11.7486 11.8879 11.9293 12.2580 12.3275 12.8865 12.9050 13.1213 13.1315 14.1897 14.2601 15.2450 15.4068 16.3312 16.4535 16.9920 17.1077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2133 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0157 -15.3707 -15.3706 -15.3558 -15.3554 -8.0129 -8.0057 -7.9964 -7.9801 -7.0200 -7.0167 -6.9701 -6.9665 -6.9525 -6.9505 5.2013 5.2652 8.7253 8.7542 10.9156 11.0259 11.3679 11.3765 11.7217 11.7587 11.8035 11.8049 12.0545 12.1242 12.8302 12.8497 12.8855 12.9373 14.0868 14.1199 15.4370 15.5010 15.7602 15.8581 16.9171 16.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2144 PWs) bands (ev): -48.6416 -48.6416 -23.0173 -23.0164 -15.3718 -15.3717 -15.3578 -15.3573 -8.0184 -8.0089 -8.0032 -7.9823 -7.0217 -7.0170 -6.9740 -6.9656 -6.9577 -6.9513 5.6562 5.7887 8.5856 8.6199 10.5252 10.5611 11.4647 11.5965 11.6378 11.7219 11.8408 11.8843 12.0323 12.1479 12.6379 12.6772 12.7377 12.7755 14.1594 14.2178 15.0756 15.2890 15.8350 15.8597 16.1495 16.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2145 PWs) bands (ev): -48.6416 -48.6415 -23.0176 -23.0164 -15.3702 -15.3700 -15.3602 -15.3596 -8.0204 -8.0156 -7.9982 -7.9815 -7.0222 -7.0162 -6.9758 -6.9659 -6.9596 -6.9499 5.7318 5.9166 9.0380 9.0903 9.6778 9.8241 11.4334 11.5740 11.6161 11.7034 11.9615 11.9816 12.1006 12.2131 12.4850 12.5635 12.6306 12.7185 14.2580 14.3147 15.0813 15.2236 15.6447 15.7399 16.2966 16.5237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2127 PWs) bands (ev): -48.6417 -48.6416 -23.0167 -23.0157 -15.3700 -15.3698 -15.3580 -15.3576 -8.0190 -8.0138 -7.9905 -7.9780 -7.0213 -7.0160 -6.9714 -6.9674 -6.9560 -6.9491 5.3915 5.5249 9.0115 9.0716 10.0803 10.1674 11.2015 11.3416 11.7467 11.7943 11.9776 12.0317 12.1353 12.2141 12.6469 12.6870 12.7265 12.7774 14.4217 14.4911 14.9050 15.0441 15.6155 15.7174 16.9885 17.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2128 PWs) bands (ev): -48.6417 -48.6417 -23.0162 -23.0155 -15.3713 -15.3713 -15.3554 -15.3553 -8.0188 -8.0157 -7.9801 -7.9774 -7.0207 -7.0170 -6.9666 -6.9661 -6.9548 -6.9504 5.2563 5.3498 8.7760 8.8283 10.5494 10.5894 11.0946 11.0998 11.9459 11.9688 12.0873 12.1138 12.2290 12.2533 12.5863 12.6170 12.6699 12.7133 14.5848 14.6759 14.9794 15.0261 15.3007 15.3515 17.8065 17.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2127 PWs) bands (ev): -48.6417 -48.6416 -23.0167 -23.0157 -15.3700 -15.3698 -15.3580 -15.3576 -8.0190 -8.0138 -7.9905 -7.9780 -7.0213 -7.0160 -6.9714 -6.9674 -6.9560 -6.9491 5.3915 5.5249 9.0115 9.0716 10.0803 10.1674 11.2015 11.3416 11.7467 11.7943 11.9776 12.0317 12.1353 12.2141 12.6469 12.6870 12.7265 12.7774 14.4217 14.4911 14.9050 15.0441 15.6155 15.7174 16.9885 17.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2144 PWs) bands (ev): -48.6416 -48.6416 -23.0173 -23.0164 -15.3718 -15.3717 -15.3578 -15.3573 -8.0184 -8.0089 -8.0032 -7.9823 -7.0217 -7.0170 -6.9740 -6.9656 -6.9577 -6.9513 5.6562 5.7887 8.5856 8.6199 10.5252 10.5611 11.4647 11.5965 11.6378 11.7219 11.8408 11.8843 12.0323 12.1479 12.6379 12.6772 12.7377 12.7755 14.1594 14.2178 15.0756 15.2890 15.8350 15.8597 16.1495 16.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2133 PWs) bands (ev): -48.6415 -48.6415 -23.0172 -23.0165 -15.3734 -15.3734 -15.3564 -15.3562 -8.0172 -8.0123 -8.0006 -7.9878 -7.0219 -7.0183 -6.9726 -6.9647 -6.9589 -6.9535 5.8263 5.9401 8.2779 8.2783 10.8771 11.0102 11.5237 11.5662 11.6661 11.6712 11.7958 11.8003 12.0000 12.1698 12.6216 12.7394 12.8169 12.8471 14.0327 14.0874 15.2738 15.3985 15.4994 15.6281 16.2542 16.4199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2140 PWs) bands (ev): -48.6416 -48.6416 -23.0172 -23.0162 -15.3708 -15.3708 -15.3583 -15.3582 -8.0192 -8.0170 -7.9894 -7.9836 -7.0218 -7.0165 -6.9728 -6.9675 -6.9560 -6.9512 5.5877 5.7410 8.8629 8.8639 10.0687 10.2386 11.3779 11.3793 11.6802 11.7172 11.9566 11.9709 12.1305 12.2395 12.5959 12.6633 12.7144 12.7547 14.2972 14.3716 15.0730 15.1350 15.4735 15.4836 17.0625 17.2201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2127 PWs) bands (ev): -48.6417 -48.6416 -23.0167 -23.0157 -15.3700 -15.3698 -15.3580 -15.3576 -8.0190 -8.0138 -7.9905 -7.9780 -7.0213 -7.0160 -6.9714 -6.9674 -6.9560 -6.9491 5.3915 5.5249 9.0115 9.0716 10.0803 10.1674 11.2015 11.3416 11.7467 11.7943 11.9776 12.0317 12.1353 12.2141 12.6469 12.6870 12.7265 12.7774 14.4217 14.4911 14.9050 15.0441 15.6155 15.7174 16.9885 17.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2141 PWs) bands (ev): -48.6417 -48.6417 -23.0168 -23.0157 -15.3691 -15.3690 -15.3586 -15.3582 -8.0193 -8.0128 -7.9876 -7.9780 -7.0211 -7.0155 -6.9691 -6.9685 -6.9582 -6.9467 5.2976 5.4344 9.3543 9.4296 9.7929 9.8481 11.1190 11.1244 11.7515 11.7563 12.0357 12.0548 12.2101 12.2159 12.6980 12.7045 12.8262 12.8379 14.5071 14.5132 14.7514 14.7770 16.2610 16.2703 16.6337 16.8758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2145 PWs) bands (ev): -48.6416 -48.6415 -23.0176 -23.0164 -15.3702 -15.3700 -15.3602 -15.3596 -8.0204 -8.0156 -7.9982 -7.9815 -7.0222 -7.0162 -6.9758 -6.9659 -6.9596 -6.9499 5.7318 5.9166 9.0380 9.0903 9.6778 9.8241 11.4334 11.5740 11.6161 11.7034 11.9615 11.9816 12.1006 12.2131 12.4850 12.5635 12.6306 12.7185 14.2580 14.3147 15.0813 15.2236 15.6447 15.7399 16.2966 16.5237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8376 ev ! total energy = -388.58533850 Ry Harris-Foulkes estimate = -388.58533850 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -93.35258739 Ry hartree contribution = 77.67216598 Ry xc contribution = -131.68532787 Ry ewald contribution = -241.21955188 Ry smearing contrib. (-TS) = -0.00003733 Ry convergence has been achieved in 12 iterations Writing output data file HfNiSn.save init_run : 3.40s CPU 1.84s WALL ( 1 calls) electrons : 103.16s CPU 54.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.53s CPU 1.37s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.97s CPU 44.77s WALL ( 12 calls) sum_band : 15.72s CPU 8.31s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.08s CPU 0.04s WALL ( 13 calls) newd : 2.44s CPU 1.26s WALL ( 13 calls) mix_rho : 0.07s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.11s WALL ( 1100 calls) cegterg : 82.90s CPU 43.70s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.35s CPU 2.75s WALL ( 528 calls) addusdens : 0.80s CPU 0.42s WALL ( 12 calls) Called by *egterg: h_psi : 48.74s CPU 26.29s WALL ( 2063 calls) s_psi : 2.92s CPU 1.51s WALL ( 2063 calls) g_psi : 0.06s CPU 0.03s WALL ( 1491 calls) cdiaghg : 28.04s CPU 14.28s WALL ( 2019 calls) cegterg:over : 1.96s CPU 0.99s WALL ( 1491 calls) cegterg:upda : 1.30s CPU 0.70s WALL ( 1491 calls) cegterg:last : 0.57s CPU 0.28s WALL ( 528 calls) cdiaghg:chol : 1.54s CPU 0.76s WALL ( 2019 calls) cdiaghg:inve : 0.72s CPU 0.36s WALL ( 2019 calls) cdiaghg:para : 1.48s CPU 0.78s WALL ( 4038 calls) Called by h_psi: h_psi:vloc : 42.35s CPU 22.95s WALL ( 2063 calls) h_psi:vnl : 6.34s CPU 3.31s WALL ( 2063 calls) add_vuspsi : 4.23s CPU 2.12s WALL ( 2063 calls) General routines calbec : 2.79s CPU 1.57s WALL ( 2591 calls) fft : 0.21s CPU 0.11s WALL ( 387 calls) ffts : 0.06s CPU 0.03s WALL ( 100 calls) fftw : 48.19s CPU 26.03s WALL ( 293828 calls) interpolate : 0.10s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 20.90s CPU 11.16s WALL ( 294315 calls) PWSCF : 1m50.95s CPU 1m 1.63s WALL This run was terminated on: 4: 1:14 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=