Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:53 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) = 8.1297 a.u. unit-cell volume = 379.9305 (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)= 8.129672 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) Check: negative/imaginary core charge= -0.000001 0.000000 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 5.0 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 = 2.3 total cpu time spent up to now is 8.7 secs total energy = -387.87115546 Ry Harris-Foulkes estimate = -388.65378679 Ry estimated scf accuracy < 0.90523581 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 5.6 total cpu time spent up to now is 15.6 secs total energy = -385.71149677 Ry Harris-Foulkes estimate = -393.20980624 Ry estimated scf accuracy < 49.54437215 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.0 secs total energy = -388.55594953 Ry Harris-Foulkes estimate = -388.57235917 Ry estimated scf accuracy < 0.09410876 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 24.2 secs total energy = -388.54324619 Ry Harris-Foulkes estimate = -388.55913105 Ry estimated scf accuracy < 0.05510120 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.4 total cpu time spent up to now is 28.1 secs total energy = -388.55289940 Ry Harris-Foulkes estimate = -388.55331502 Ry estimated scf accuracy < 0.00928611 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.4 total cpu time spent up to now is 31.4 secs total energy = -388.55202473 Ry Harris-Foulkes estimate = -388.55307834 Ry estimated scf accuracy < 0.00589588 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.5 total cpu time spent up to now is 34.8 secs total energy = -388.55237023 Ry Harris-Foulkes estimate = -388.55241765 Ry estimated scf accuracy < 0.00017472 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 4.2 total cpu time spent up to now is 40.1 secs total energy = -388.55242238 Ry Harris-Foulkes estimate = -388.55243979 Ry estimated scf accuracy < 0.00007816 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 43.8 secs total energy = -388.55242749 Ry Harris-Foulkes estimate = -388.55243013 Ry estimated scf accuracy < 0.00001052 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.1 total cpu time spent up to now is 47.6 secs total energy = -388.55242893 Ry Harris-Foulkes estimate = -388.55242908 Ry estimated scf accuracy < 0.00000100 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.1 total cpu time spent up to now is 51.4 secs total energy = -388.55242903 Ry Harris-Foulkes estimate = -388.55242903 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-11, avg # of iterations = 3.5 total cpu time spent up to now is 56.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -48.0690 -48.0690 -22.4988 -22.4988 -14.9028 -14.9028 -14.9028 -14.9028 -8.1441 -8.1441 -8.1441 -8.1441 -7.1716 -7.1716 -7.1226 -7.1226 -7.1226 -7.1226 3.4996 3.4996 10.9064 10.9064 11.0115 11.0115 11.0115 11.0115 11.2909 11.2909 11.2909 11.2909 11.9572 11.9572 12.0846 12.0846 12.0846 12.0846 15.8715 15.8715 15.8715 15.8715 15.9321 15.9321 19.8149 19.8150 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 0.1750 ( 2118 PWs) bands (ev): -48.0689 -48.0689 -22.4998 -22.4998 -14.9065 -14.9065 -14.9029 -14.9023 -8.1531 -8.1529 -8.1529 -8.1360 -7.1719 -7.1719 -7.1335 -7.1267 -7.1267 -7.1153 3.7727 3.7727 10.5834 10.5834 10.7401 10.7401 10.7839 10.7904 11.4887 11.5593 11.5593 11.5928 11.7022 11.7022 12.1308 12.1308 12.1992 12.2947 15.5733 15.5733 15.5927 15.6272 16.8159 16.8159 19.2113 19.2113 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 0.3499 ( 2127 PWs) bands (ev): -48.0685 -48.0685 -22.5019 -22.5019 -14.9146 -14.9146 -14.9026 -14.9018 -8.1725 -8.1725 -8.1563 -8.1350 -7.1741 -7.1741 -7.1397 -7.1344 -7.1344 -7.1170 4.5036 4.5036 9.5819 9.5819 10.5484 10.5484 10.6205 10.6227 11.4798 11.4798 11.5481 11.6337 11.6378 11.6378 12.7212 12.7212 12.7667 12.8546 15.2009 15.2009 15.3102 15.3463 16.7824 16.7824 17.6671 17.6671 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): -48.0682 -48.0682 -22.5035 -22.5035 -14.9209 -14.9209 -14.9021 -14.9018 -8.1883 -8.1883 -8.1513 -8.1418 -7.1776 -7.1776 -7.1388 -7.1388 -7.1366 -7.1265 5.3203 5.3203 8.6496 8.6496 10.4937 10.4937 10.5738 10.5751 11.4664 11.4664 11.5028 11.5336 11.5890 11.5890 13.2405 13.2638 13.2638 13.2743 15.1131 15.1131 15.4657 15.4657 15.6490 15.6766 17.1785 17.1785 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 0.9998 0.9998 0.9996 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): -48.0689 -48.0689 -22.4998 -22.4998 -14.9065 -14.9065 -14.9029 -14.9023 -8.1531 -8.1529 -8.1529 -8.1360 -7.1719 -7.1719 -7.1335 -7.1267 -7.1267 -7.1153 3.7727 3.7727 10.5834 10.5834 10.7401 10.7401 10.7839 10.7904 11.4887 11.5593 11.5593 11.5928 11.7022 11.7022 12.1308 12.1308 12.1992 12.2947 15.5733 15.5733 15.5927 15.6272 16.8159 16.8159 19.2113 19.2113 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 0.1166 ( 2129 PWs) bands (ev): -48.0688 -48.0688 -22.5002 -22.5002 -14.9075 -14.9075 -14.9029 -14.9029 -8.1575 -8.1575 -8.1431 -8.1431 -7.1720 -7.1720 -7.1342 -7.1342 -7.1190 -7.1190 3.8647 3.8647 10.1053 10.1053 11.1194 11.1194 11.1776 11.1776 11.3631 11.3631 11.6244 11.6244 11.8065 11.8065 11.9428 11.9428 12.0392 12.0392 15.0869 15.0869 15.8255 15.8255 17.2204 17.2204 19.1847 19.1847 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): -48.0685 -48.0685 -22.5018 -22.5018 -14.9138 -14.9132 -14.9034 -14.9028 -8.1722 -8.1643 -8.1601 -8.1388 -7.1743 -7.1725 -7.1423 -7.1392 -7.1272 -7.1179 4.4400 4.4567 9.5378 9.5583 10.8272 10.8640 10.9970 11.0016 11.4768 11.4875 11.5409 11.5899 11.6737 11.7337 12.2516 12.2658 12.4814 12.5917 14.4328 14.4755 15.6848 15.6900 17.1830 17.2183 18.3685 18.4038 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): -48.0682 -48.0682 -22.5036 -22.5034 -14.9202 -14.9185 -14.9038 -14.9034 -8.1865 -8.1847 -8.1579 -8.1426 -7.1780 -7.1748 -7.1454 -7.1432 -7.1316 -7.1246 5.2410 5.3001 8.9217 8.9401 10.4013 10.4481 10.7930 10.7968 11.4381 11.4552 11.5398 11.5493 11.6423 11.6742 12.9301 12.9392 12.9956 13.0641 14.1497 14.2522 15.4605 15.5904 15.7602 15.8092 17.1938 17.2159 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): -48.0681 -48.0681 -22.5042 -22.5040 -14.9221 -14.9198 -14.9043 -14.9038 -8.1928 -8.1899 -8.1516 -8.1486 -7.1794 -7.1761 -7.1450 -7.1433 -7.1333 -7.1279 5.5662 5.6611 8.6310 8.7104 10.3869 10.4036 10.5969 10.6009 11.4559 11.4577 11.5536 11.5610 11.6152 11.6424 12.8489 12.8545 13.3968 13.4143 14.3286 14.3875 15.1677 15.1745 15.6787 15.7509 17.0534 17.1701 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 0.2200 0.0722 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): -48.0683 -48.0683 -22.5032 -22.5030 -14.9181 -14.9163 -14.9045 -14.9035 -8.1822 -8.1802 -8.1587 -8.1392 -7.1770 -7.1738 -7.1450 -7.1377 -7.1365 -7.1200 4.9676 5.0192 9.1910 9.2227 10.4438 10.4586 10.7132 10.7289 11.4338 11.4815 11.5492 11.5773 11.6602 11.6948 12.3794 12.4035 13.3621 13.4237 14.5385 14.5697 15.3996 15.5130 15.7299 15.8554 17.6761 17.7873 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 0.7831 0.0376 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): -48.0686 -48.0686 -22.5011 -22.5010 -14.9111 -14.9105 -14.9036 -14.9027 -8.1649 -8.1625 -8.1583 -8.1355 -7.1737 -7.1719 -7.1401 -7.1333 -7.1294 -7.1154 4.1945 4.2098 9.9342 9.9437 10.4919 10.4983 11.1627 11.1696 11.4632 11.4895 11.5092 11.5738 11.6804 11.6948 11.9709 11.9919 12.6931 12.7686 14.9513 14.9759 15.5736 15.6297 17.5871 17.6123 17.9282 17.9668 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 0.3299-0.1166 ( 2127 PWs) bands (ev): -48.0685 -48.0685 -22.5019 -22.5019 -14.9146 -14.9146 -14.9026 -14.9018 -8.1725 -8.1725 -8.1563 -8.1350 -7.1741 -7.1741 -7.1397 -7.1344 -7.1344 -7.1170 4.5036 4.5036 9.5819 9.5819 10.5484 10.5484 10.6205 10.6227 11.4798 11.4798 11.5481 11.6337 11.6378 11.6378 12.7212 12.7212 12.7667 12.8546 15.2009 15.2009 15.3102 15.3463 16.7824 16.7824 17.6671 17.6671 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): -48.0685 -48.0685 -22.5018 -22.5018 -14.9138 -14.9132 -14.9034 -14.9028 -8.1722 -8.1643 -8.1601 -8.1388 -7.1743 -7.1725 -7.1423 -7.1392 -7.1272 -7.1179 4.4400 4.4567 9.5378 9.5583 10.8272 10.8640 10.9970 11.0016 11.4768 11.4875 11.5409 11.5899 11.6737 11.7337 12.2516 12.2658 12.4814 12.5917 14.4328 14.4755 15.6848 15.6900 17.1830 17.2183 18.3685 18.4038 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): -48.0683 -48.0683 -22.5027 -22.5027 -14.9175 -14.9175 -14.9028 -14.9028 -8.1748 -8.1748 -8.1542 -8.1542 -7.1745 -7.1745 -7.1452 -7.1452 -7.1247 -7.1247 4.8492 4.8492 9.1334 9.1334 11.2867 11.2867 11.4467 11.4467 11.5323 11.5323 11.6143 11.6143 11.8759 11.8759 11.9739 11.9739 12.0979 12.0979 13.5011 13.5011 15.7115 15.7115 17.0707 17.0707 17.6934 17.6934 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2133 PWs) bands (ev): -48.0681 -48.0681 -22.5044 -22.5042 -14.9224 -14.9206 -14.9041 -14.9040 -8.1870 -8.1792 -8.1692 -8.1517 -7.1785 -7.1748 -7.1508 -7.1462 -7.1296 -7.1288 5.4893 5.5548 8.9135 8.9149 10.7276 10.7991 11.2595 11.2855 11.4487 11.5082 11.5947 11.6060 11.7248 11.7471 12.3729 12.5108 12.6329 12.6349 13.0239 13.0995 15.5869 15.5992 15.8230 15.8567 16.6606 16.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2140 PWs) bands (ev): -48.0680 -48.0680 -22.5052 -22.5049 -14.9234 -14.9193 -14.9073 -14.9062 -8.1937 -8.1915 -8.1609 -8.1551 -7.1802 -7.1749 -7.1530 -7.1475 -7.1347 -7.1279 5.8762 6.0375 9.0372 9.1304 10.0232 10.1299 10.8964 10.9155 11.3067 11.3841 11.6271 11.6496 11.6816 11.7869 12.2048 12.2180 13.2693 13.2783 13.3960 13.4023 15.0430 15.0781 15.5534 15.6238 16.8280 16.8849 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 0.9997 0.9994 0.2301 0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2141 PWs) bands (ev): -48.0681 -48.0681 -22.5047 -22.5043 -14.9211 -14.9166 -14.9083 -14.9063 -8.1938 -8.1873 -8.1594 -8.1487 -7.1793 -7.1743 -7.1485 -7.1472 -7.1369 -7.1237 5.5967 5.7343 9.0792 9.2153 10.1617 10.1890 10.5947 10.5986 11.4203 11.4530 11.6112 11.6747 11.6926 11.7927 12.0782 12.1800 13.8082 13.8397 14.0227 14.0752 14.2605 14.2641 15.8449 15.9829 16.9064 17.1339 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 0.0000 0.0000 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): -48.0683 -48.0683 -22.5032 -22.5030 -14.9181 -14.9163 -14.9045 -14.9035 -8.1822 -8.1802 -8.1587 -8.1392 -7.1770 -7.1738 -7.1450 -7.1377 -7.1365 -7.1200 4.9676 5.0192 9.1910 9.2227 10.4438 10.4586 10.7132 10.7289 11.4338 11.4815 11.5492 11.5773 11.6602 11.6948 12.3794 12.4035 13.3621 13.4237 14.5385 14.5697 15.3996 15.5130 15.7299 15.8554 17.6761 17.7873 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 0.7831 0.0376 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): -48.0682 -48.0682 -22.5035 -22.5035 -14.9209 -14.9209 -14.9021 -14.9018 -8.1883 -8.1883 -8.1513 -8.1418 -7.1776 -7.1776 -7.1388 -7.1388 -7.1366 -7.1265 5.3203 5.3203 8.6496 8.6496 10.4937 10.4937 10.5738 10.5751 11.4664 11.4664 11.5028 11.5336 11.5890 11.5890 13.2405 13.2638 13.2638 13.2743 15.1131 15.1131 15.4657 15.4657 15.6490 15.6766 17.1785 17.1785 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 0.9998 0.9998 0.9996 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): -48.0682 -48.0682 -22.5036 -22.5034 -14.9202 -14.9185 -14.9038 -14.9034 -8.1865 -8.1847 -8.1579 -8.1426 -7.1780 -7.1748 -7.1454 -7.1432 -7.1316 -7.1246 5.2410 5.3001 8.9217 8.9401 10.4013 10.4481 10.7930 10.7968 11.4381 11.4552 11.5398 11.5493 11.6423 11.6742 12.9301 12.9392 12.9956 13.0641 14.1497 14.2522 15.4605 15.5904 15.7602 15.8092 17.1938 17.2159 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): -48.0681 -48.0681 -22.5044 -22.5042 -14.9224 -14.9206 -14.9041 -14.9040 -8.1870 -8.1792 -8.1692 -8.1517 -7.1785 -7.1748 -7.1508 -7.1462 -7.1296 -7.1288 5.4893 5.5548 8.9135 8.9149 10.7276 10.7991 11.2595 11.2855 11.4487 11.5082 11.5947 11.6060 11.7248 11.7471 12.3729 12.5108 12.6329 12.6349 13.0239 13.0995 15.5869 15.5992 15.8230 15.8567 16.6606 16.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2124 PWs) bands (ev): -48.0680 -48.0680 -22.5049 -22.5049 -14.9255 -14.9255 -14.9028 -14.9028 -8.1850 -8.1850 -8.1672 -8.1672 -7.1787 -7.1787 -7.1483 -7.1483 -7.1333 -7.1333 5.9262 5.9262 8.7828 8.7828 10.9984 10.9984 11.2937 11.2937 11.4939 11.4939 11.5365 11.5365 11.7760 11.7760 12.4950 12.4950 12.5659 12.5659 12.6544 12.6544 15.5786 15.5786 15.7838 15.7838 16.1243 16.1331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2133 PWs) bands (ev): -48.0679 -48.0679 -22.5054 -22.5052 -14.9262 -14.9238 -14.9046 -14.9043 -8.1912 -8.1860 -8.1734 -8.1600 -7.1807 -7.1767 -7.1542 -7.1453 -7.1375 -7.1307 6.0654 6.1843 8.9695 8.9867 10.4738 10.6629 11.0309 11.0629 11.2977 11.3466 11.5846 11.6371 11.6866 11.7885 12.1016 12.1755 12.9538 12.9548 13.0392 13.0601 15.2295 15.2314 15.5568 15.5679 16.0425 16.1925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2140 PWs) bands (ev): -48.0680 -48.0680 -22.5052 -22.5049 -14.9234 -14.9193 -14.9073 -14.9062 -8.1937 -8.1915 -8.1609 -8.1551 -7.1802 -7.1749 -7.1530 -7.1475 -7.1347 -7.1279 5.8762 6.0375 9.0372 9.1304 10.0232 10.1299 10.8964 10.9155 11.3067 11.3841 11.6271 11.6496 11.6816 11.7869 12.2048 12.2180 13.2693 13.2783 13.3960 13.4023 15.0430 15.0781 15.5534 15.6238 16.8280 16.8849 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 0.9997 0.9994 0.2301 0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2128 PWs) bands (ev): -48.0681 -48.0681 -22.5042 -22.5040 -14.9221 -14.9198 -14.9043 -14.9038 -8.1928 -8.1899 -8.1516 -8.1486 -7.1794 -7.1761 -7.1450 -7.1433 -7.1333 -7.1279 5.5662 5.6611 8.6310 8.7104 10.3869 10.4036 10.5969 10.6009 11.4559 11.4577 11.5536 11.5610 11.6152 11.6424 12.8489 12.8545 13.3968 13.4143 14.3286 14.3875 15.1677 15.1745 15.6787 15.7509 17.0534 17.1701 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 0.2200 0.0722 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): -48.0685 -48.0685 -22.5018 -22.5018 -14.9138 -14.9132 -14.9034 -14.9028 -8.1722 -8.1643 -8.1601 -8.1388 -7.1743 -7.1725 -7.1423 -7.1392 -7.1272 -7.1179 4.4400 4.4567 9.5378 9.5583 10.8272 10.8640 10.9970 11.0016 11.4768 11.4875 11.5409 11.5899 11.6737 11.7337 12.2516 12.2658 12.4814 12.5917 14.4328 14.4755 15.6848 15.6900 17.1830 17.2183 18.3685 18.4038 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): -48.0686 -48.0686 -22.5011 -22.5010 -14.9111 -14.9105 -14.9036 -14.9027 -8.1649 -8.1625 -8.1583 -8.1355 -7.1737 -7.1719 -7.1401 -7.1333 -7.1294 -7.1154 4.1945 4.2098 9.9342 9.9437 10.4919 10.4983 11.1627 11.1696 11.4632 11.4895 11.5092 11.5738 11.6804 11.6948 11.9709 11.9919 12.6931 12.7686 14.9513 14.9759 15.5736 15.6297 17.5871 17.6123 17.9282 17.9668 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 0.3499 ( 2132 PWs) bands (ev): -48.0683 -48.0683 -22.5034 -22.5033 -14.9187 -14.9167 -14.9050 -14.9041 -8.1837 -8.1750 -8.1655 -8.1430 -7.1771 -7.1732 -7.1478 -7.1437 -7.1314 -7.1218 5.0640 5.1219 9.1416 9.1706 10.6345 10.6523 10.9562 11.0126 11.4863 11.5185 11.5453 11.6257 11.7287 11.7460 12.0858 12.1331 13.1255 13.2294 13.6770 13.7760 15.6627 15.7294 15.7878 15.9009 17.4016 17.5287 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 ( 2145 PWs) bands (ev): -48.0681 -48.0680 -22.5048 -22.5045 -14.9221 -14.9182 -14.9073 -14.9061 -8.1935 -8.1882 -8.1621 -8.1491 -7.1796 -7.1745 -7.1511 -7.1468 -7.1344 -7.1261 5.6903 5.8283 8.9537 9.0571 10.1845 10.2624 10.7349 10.8477 11.4049 11.4465 11.5650 11.6225 11.7019 11.7754 12.3880 12.4296 12.9234 12.9453 13.9588 14.0284 14.9074 15.0556 15.6518 15.7659 16.7379 16.9424 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): -48.0682 -48.0682 -22.5036 -22.5034 -14.9202 -14.9185 -14.9038 -14.9034 -8.1865 -8.1847 -8.1579 -8.1426 -7.1780 -7.1748 -7.1454 -7.1432 -7.1316 -7.1246 5.2410 5.3001 8.9217 8.9401 10.4013 10.4481 10.7930 10.7968 11.4381 11.4552 11.5398 11.5493 11.6423 11.6742 12.9301 12.9392 12.9956 13.0641 14.1497 14.2522 15.4605 15.5904 15.7602 15.8092 17.1938 17.2159 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): -48.0683 -48.0683 -22.5032 -22.5030 -14.9181 -14.9163 -14.9045 -14.9035 -8.1822 -8.1802 -8.1587 -8.1392 -7.1770 -7.1738 -7.1450 -7.1377 -7.1365 -7.1200 4.9676 5.0192 9.1910 9.2227 10.4438 10.4586 10.7132 10.7289 11.4338 11.4815 11.5492 11.5773 11.6602 11.6948 12.3794 12.4035 13.3621 13.4237 14.5385 14.5697 15.3996 15.5130 15.7299 15.8554 17.6761 17.7873 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 0.7831 0.0376 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): -48.0683 -48.0683 -22.5034 -22.5033 -14.9187 -14.9167 -14.9050 -14.9041 -8.1837 -8.1750 -8.1655 -8.1430 -7.1771 -7.1732 -7.1478 -7.1437 -7.1314 -7.1218 5.0640 5.1219 9.1417 9.1706 10.6345 10.6523 10.9562 11.0126 11.4863 11.5185 11.5453 11.6257 11.7287 11.7460 12.0858 12.1331 13.1255 13.2294 13.6770 13.7760 15.6627 15.7294 15.7878 15.9009 17.4016 17.5287 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): -48.0681 -48.0681 -22.5044 -22.5042 -14.9224 -14.9206 -14.9041 -14.9040 -8.1870 -8.1792 -8.1692 -8.1517 -7.1785 -7.1748 -7.1508 -7.1462 -7.1296 -7.1288 5.4893 5.5548 8.9135 8.9149 10.7276 10.7991 11.2595 11.2855 11.4487 11.5082 11.5947 11.6060 11.7248 11.7471 12.3729 12.5108 12.6329 12.6349 13.0239 13.0995 15.5869 15.5992 15.8230 15.8567 16.6606 16.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2144 PWs) bands (ev): -48.0680 -48.0680 -22.5054 -22.5051 -14.9246 -14.9212 -14.9061 -14.9056 -8.1929 -8.1834 -8.1749 -8.1539 -7.1803 -7.1749 -7.1556 -7.1456 -7.1368 -7.1280 5.9243 6.0652 9.0214 9.0688 10.4841 10.5063 10.9017 11.1375 11.3656 11.3990 11.5756 11.6444 11.7231 11.7477 12.2087 12.2382 12.3135 12.3476 13.6289 13.6392 15.1563 15.3464 15.6132 15.6936 16.0107 16.2069 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): -48.0680 -48.0679 -22.5055 -22.5052 -14.9235 -14.9181 -14.9093 -14.9075 -8.1956 -8.1899 -8.1695 -8.1528 -7.1806 -7.1739 -7.1573 -7.1461 -7.1388 -7.1263 5.9998 6.1967 9.4669 9.5939 9.7784 9.8681 10.7108 10.9188 11.2659 11.2872 11.5984 11.6484 11.7724 11.8936 11.9859 12.0208 12.4590 12.4956 14.0726 14.1007 14.9311 15.0438 15.5380 15.6302 16.1452 16.3732 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 ( 2145 PWs) bands (ev): -48.0681 -48.0680 -22.5048 -22.5045 -14.9221 -14.9182 -14.9073 -14.9061 -8.1935 -8.1882 -8.1621 -8.1491 -7.1796 -7.1745 -7.1511 -7.1468 -7.1344 -7.1261 5.6903 5.8283 8.9537 9.0571 10.1845 10.2624 10.7349 10.8477 11.4049 11.4465 11.5650 11.6225 11.7019 11.7754 12.3880 12.4296 12.9234 12.9453 13.9588 14.0284 14.9074 15.0556 15.6518 15.7659 16.7379 16.9424 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): -48.0681 -48.0681 -22.5042 -22.5040 -14.9221 -14.9198 -14.9043 -14.9038 -8.1928 -8.1899 -8.1516 -8.1486 -7.1794 -7.1761 -7.1450 -7.1433 -7.1333 -7.1279 5.5662 5.6611 8.6310 8.7104 10.3869 10.4036 10.5969 10.6009 11.4559 11.4577 11.5536 11.5610 11.6152 11.6424 12.8489 12.8545 13.3968 13.4143 14.3286 14.3875 15.1677 15.1745 15.6787 15.7509 17.0534 17.1701 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 0.2200 0.0722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2145 PWs) bands (ev): -48.0681 -48.0680 -22.5048 -22.5045 -14.9221 -14.9182 -14.9073 -14.9061 -8.1935 -8.1882 -8.1621 -8.1491 -7.1796 -7.1745 -7.1511 -7.1468 -7.1344 -7.1261 5.6903 5.8283 8.9537 9.0571 10.1845 10.2624 10.7349 10.8477 11.4049 11.4465 11.5650 11.6225 11.7019 11.7754 12.3880 12.4296 12.9234 12.9453 13.9588 14.0284 14.9074 15.0556 15.6518 15.7659 16.7379 16.9424 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): -48.0680 -48.0680 -22.5054 -22.5051 -14.9246 -14.9212 -14.9061 -14.9056 -8.1929 -8.1834 -8.1749 -8.1539 -7.1803 -7.1749 -7.1556 -7.1456 -7.1368 -7.1280 5.9243 6.0652 9.0214 9.0688 10.4841 10.5063 10.9017 11.1375 11.3656 11.3990 11.5756 11.6444 11.7231 11.7477 12.2087 12.2382 12.3135 12.3476 13.6289 13.6392 15.1563 15.3464 15.6132 15.6936 16.0107 16.2069 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): -48.0679 -48.0679 -22.5054 -22.5052 -14.9262 -14.9238 -14.9046 -14.9043 -8.1912 -8.1860 -8.1734 -8.1600 -7.1807 -7.1767 -7.1542 -7.1453 -7.1375 -7.1307 6.0654 6.1843 8.9695 8.9867 10.4738 10.6629 11.0309 11.0629 11.2977 11.3466 11.5846 11.6371 11.6866 11.7885 12.1016 12.1755 12.9538 12.9548 13.0392 13.0601 15.2295 15.2314 15.5568 15.5679 16.0425 16.1925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2140 PWs) bands (ev): -48.0680 -48.0680 -22.5052 -22.5049 -14.9234 -14.9193 -14.9073 -14.9062 -8.1937 -8.1915 -8.1609 -8.1551 -7.1802 -7.1749 -7.1530 -7.1475 -7.1347 -7.1279 5.8762 6.0375 9.0372 9.1304 10.0232 10.1299 10.8964 10.9155 11.3067 11.3841 11.6271 11.6496 11.6816 11.7869 12.2048 12.2180 13.2693 13.2783 13.3960 13.4023 15.0430 15.0781 15.5534 15.6238 16.8280 16.8849 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 0.9997 0.9994 0.2301 0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2145 PWs) bands (ev): -48.0681 -48.0680 -22.5048 -22.5045 -14.9221 -14.9182 -14.9073 -14.9061 -8.1935 -8.1882 -8.1621 -8.1491 -7.1796 -7.1745 -7.1511 -7.1468 -7.1344 -7.1261 5.6903 5.8283 8.9537 9.0571 10.1845 10.2624 10.7349 10.8477 11.4049 11.4465 11.5650 11.6225 11.7019 11.7754 12.3880 12.4296 12.9234 12.9453 13.9588 14.0284 14.9074 15.0556 15.6518 15.7659 16.7379 16.9424 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): -48.0681 -48.0681 -22.5047 -22.5043 -14.9211 -14.9166 -14.9083 -14.9063 -8.1938 -8.1873 -8.1594 -8.1487 -7.1793 -7.1743 -7.1485 -7.1472 -7.1369 -7.1237 5.5967 5.7343 9.0792 9.2153 10.1617 10.1890 10.5947 10.5986 11.4203 11.4530 11.6112 11.6747 11.6926 11.7927 12.0782 12.1800 13.8082 13.8397 14.0227 14.0752 14.2605 14.2641 15.8449 15.9829 16.9064 17.1339 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 0.0000 0.0000 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): -48.0680 -48.0679 -22.5055 -22.5052 -14.9235 -14.9181 -14.9093 -14.9075 -8.1956 -8.1899 -8.1695 -8.1528 -7.1806 -7.1739 -7.1573 -7.1461 -7.1388 -7.1263 5.9998 6.1967 9.4669 9.5939 9.7784 9.8681 10.7108 10.9188 11.2659 11.2872 11.5984 11.6484 11.7724 11.8936 11.9859 12.0208 12.4590 12.4956 14.0726 14.1007 14.9311 15.0438 15.5380 15.6302 16.1452 16.3732 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 13.3796 ev ! total energy = -388.55242903 Ry Harris-Foulkes estimate = -388.55242903 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.24873738 Ry hartree contribution = 76.58328991 Ry xc contribution = -131.70562013 Ry ewald contribution = -242.18118956 Ry smearing contrib. (-TS) = -0.00017187 Ry convergence has been achieved in 12 iterations Writing output data file HfNiSn.save init_run : 3.36s CPU 1.82s WALL ( 1 calls) electrons : 97.01s CPU 51.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 1.37s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.88s CPU 41.61s WALL ( 12 calls) sum_band : 15.65s CPU 8.30s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.09s CPU 0.05s WALL ( 13 calls) newd : 2.40s CPU 1.25s WALL ( 13 calls) mix_rho : 0.06s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.12s WALL ( 1100 calls) cegterg : 76.75s CPU 40.54s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.38s CPU 2.75s WALL ( 528 calls) addusdens : 0.82s CPU 0.42s WALL ( 12 calls) Called by *egterg: h_psi : 46.18s CPU 24.98s WALL ( 1952 calls) s_psi : 2.85s CPU 1.44s WALL ( 1952 calls) g_psi : 0.07s CPU 0.03s WALL ( 1380 calls) cdiaghg : 25.07s CPU 12.76s WALL ( 1908 calls) cegterg:over : 1.60s CPU 0.87s WALL ( 1380 calls) cegterg:upda : 1.24s CPU 0.62s WALL ( 1380 calls) cegterg:last : 0.49s CPU 0.27s WALL ( 528 calls) cdiaghg:chol : 1.38s CPU 0.68s WALL ( 1908 calls) cdiaghg:inve : 0.52s CPU 0.30s WALL ( 1908 calls) cdiaghg:para : 1.36s CPU 0.69s WALL ( 3816 calls) Called by h_psi: h_psi:vloc : 40.06s CPU 21.80s WALL ( 1952 calls) h_psi:vnl : 6.07s CPU 3.15s WALL ( 1952 calls) add_vuspsi : 3.93s CPU 2.01s WALL ( 1952 calls) General routines calbec : 2.87s CPU 1.53s WALL ( 2480 calls) fft : 0.24s CPU 0.13s WALL ( 387 calls) ffts : 0.06s CPU 0.03s WALL ( 100 calls) fftw : 45.69s CPU 24.92s WALL ( 281468 calls) interpolate : 0.10s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 19.56s CPU 10.64s WALL ( 281955 calls) PWSCF : 1m44.66s CPU 0m58.29s WALL This run was terminated on: 4: 0:52 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=