Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:47 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 38 38 11 951 951 146 Max 39 39 12 956 956 149 Sum 1393 1393 409 34327 34327 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.9386 a.u. unit-cell volume = 353.7653 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.938590 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 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 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: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 250, 44) NL pseudopotentials 0.19 Mb ( 125, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 952) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 250, 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 35.88672, renormalised to 36.00000 Starting wfc are 36 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 7.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 17.7 secs total energy = -377.98385138 Ry Harris-Foulkes estimate = -378.92104162 Ry estimated scf accuracy < 1.08805979 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 5.0 total cpu time spent up to now is 27.4 secs total energy = -376.09205025 Ry Harris-Foulkes estimate = -386.45584901 Ry estimated scf accuracy < 75.74234146 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.8 secs total energy = -378.82173331 Ry Harris-Foulkes estimate = -378.83429526 Ry estimated scf accuracy < 0.08621388 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.8 total cpu time spent up to now is 40.8 secs total energy = -378.82116614 Ry Harris-Foulkes estimate = -378.82666490 Ry estimated scf accuracy < 0.03627753 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.5 total cpu time spent up to now is 45.7 secs total energy = -378.82331983 Ry Harris-Foulkes estimate = -378.82421448 Ry estimated scf accuracy < 0.00187031 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 4.2 total cpu time spent up to now is 53.5 secs total energy = -378.82425075 Ry Harris-Foulkes estimate = -378.82444647 Ry estimated scf accuracy < 0.00133018 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.3 secs total energy = -378.82429752 Ry Harris-Foulkes estimate = -378.82431709 Ry estimated scf accuracy < 0.00008215 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 3.7 total cpu time spent up to now is 64.5 secs total energy = -378.82431228 Ry Harris-Foulkes estimate = -378.82431366 Ry estimated scf accuracy < 0.00000664 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -378.82431281 Ry Harris-Foulkes estimate = -378.82431322 Ry estimated scf accuracy < 0.00000110 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 3.2 total cpu time spent up to now is 76.4 secs total energy = -378.82431309 Ry Harris-Foulkes estimate = -378.82431319 Ry estimated scf accuracy < 0.00000089 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 81.2 secs total energy = -378.82431307 Ry Harris-Foulkes estimate = -378.82431311 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-10, avg # of iterations = 3.2 total cpu time spent up to now is 87.4 secs total energy = -378.82431310 Ry Harris-Foulkes estimate = -378.82431311 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.2 total cpu time spent up to now is 92.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.4829 -44.4829 -21.2180 -21.2180 -20.5670 -20.5670 -20.5670 -20.5670 -8.7097 -8.7097 -8.7097 -8.7097 -7.7173 -7.7173 -7.6688 -7.6688 -7.6688 -7.6688 2.7892 2.7892 9.6853 9.6853 9.8325 9.8325 9.8325 9.8325 10.7599 10.7599 10.7599 10.7599 12.9613 12.9613 12.9613 12.9613 12.9861 12.9861 14.0792 14.0792 14.0792 14.0792 17.4635 17.4635 17.4890 17.4890 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 0.1181 0.1181 0.1181 0.1181 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4300 PWs) bands (ev): -44.4828 -44.4828 -21.2187 -21.2187 -20.5686 -20.5686 -20.5672 -20.5671 -8.7128 -8.7111 -8.7111 -8.7065 -7.7186 -7.7186 -7.6711 -7.6695 -7.6695 -7.6642 3.0296 3.0296 9.5510 9.5510 9.8412 9.8412 9.9043 9.9314 10.7970 10.8197 10.8197 10.8442 12.6362 12.6362 12.8641 12.8746 12.8746 12.8871 13.8054 13.8099 13.8099 13.8109 16.0440 16.0440 17.5445 17.5445 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 0.9941 0.9874 0.9874 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4281 PWs) bands (ev): -44.4824 -44.4824 -21.2204 -21.2204 -20.5720 -20.5720 -20.5675 -20.5674 -8.7145 -8.7145 -8.7134 -8.7056 -7.7216 -7.7216 -7.6710 -7.6710 -7.6694 -7.6608 3.6849 3.6849 8.9304 8.9304 10.0410 10.0410 10.1012 10.1471 10.9613 10.9939 10.9939 11.0501 11.9594 11.9594 12.4555 12.4555 12.4617 12.5102 13.4820 13.4908 13.4911 13.4911 14.4857 14.4857 17.3181 17.3181 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 ( 4281 PWs) bands (ev): -44.4821 -44.4821 -21.2217 -21.2217 -20.5747 -20.5747 -20.5677 -20.5677 -8.7173 -8.7173 -8.7111 -8.7077 -7.7240 -7.7240 -7.6725 -7.6725 -7.6650 -7.6611 4.4356 4.4356 8.1177 8.1177 10.2445 10.2445 10.2989 10.3262 11.2066 11.2066 11.2475 11.3317 11.5275 11.5275 11.9082 11.9388 11.9388 11.9664 13.3908 13.3908 13.4087 13.4116 13.6941 13.6941 17.0261 17.0261 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 ( 4300 PWs) bands (ev): -44.4828 -44.4828 -21.2187 -21.2187 -20.5686 -20.5686 -20.5672 -20.5671 -8.7128 -8.7111 -8.7111 -8.7065 -7.7186 -7.7186 -7.6711 -7.6695 -7.6695 -7.6642 3.0296 3.0296 9.5510 9.5510 9.8412 9.8412 9.9043 9.9314 10.7970 10.8197 10.8197 10.8442 12.6362 12.6362 12.8641 12.8746 12.8746 12.8871 13.8054 13.8099 13.8099 13.8109 16.0440 16.0440 17.5445 17.5445 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 0.9941 0.9874 0.9874 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4276 PWs) bands (ev): -44.4827 -44.4827 -21.2190 -21.2190 -20.5688 -20.5688 -20.5674 -20.5674 -8.7133 -8.7133 -8.7079 -8.7079 -7.7191 -7.7191 -7.6712 -7.6712 -7.6657 -7.6657 3.1094 3.1094 9.4394 9.4394 9.9043 9.9043 9.9932 9.9932 10.7851 10.7851 10.8654 10.8654 12.7139 12.7139 12.7335 12.7335 12.8286 12.8286 13.3569 13.3569 14.0912 14.0912 16.5715 16.5715 16.6175 16.6175 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4264 PWs) bands (ev): -44.4824 -44.4824 -21.2204 -21.2202 -20.5714 -20.5713 -20.5679 -20.5678 -8.7153 -8.7151 -8.7116 -8.7057 -7.7217 -7.7216 -7.6718 -7.6711 -7.6672 -7.6619 3.6286 3.6291 9.0366 9.0444 10.0409 10.0439 10.1629 10.1875 10.8665 10.8902 10.9707 11.0029 12.0650 12.0859 12.4231 12.4332 12.5427 12.5856 13.1292 13.1325 13.8899 13.8932 15.0113 15.0360 16.1638 16.1647 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 ( 4288 PWs) bands (ev): -44.4821 -44.4820 -21.2219 -21.2214 -20.5741 -20.5738 -20.5685 -20.5683 -8.7179 -8.7172 -8.7121 -8.7064 -7.7249 -7.7236 -7.6734 -7.6717 -7.6650 -7.6608 4.3810 4.3829 8.4207 8.4390 10.0453 10.0502 10.3543 10.3692 11.0808 11.0944 11.1400 11.1966 11.4489 11.4768 11.9985 12.0255 12.1002 12.1381 13.2557 13.2713 13.5913 13.5978 13.8729 13.8946 16.1415 16.1431 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 ( 4277 PWs) bands (ev): -44.4820 -44.4819 -21.2224 -21.2218 -20.5749 -20.5746 -20.5686 -20.5686 -8.7198 -8.7175 -8.7094 -8.7088 -7.7259 -7.7240 -7.6740 -7.6721 -7.6632 -7.6614 4.7012 4.7042 8.1434 8.1637 9.9923 10.0173 10.3623 10.3792 11.1383 11.1676 11.2794 11.2830 11.3720 11.3966 11.8566 11.8578 11.8918 11.9023 13.3500 13.3631 13.3910 13.3961 13.7109 13.7287 15.9281 15.9450 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 ( 4281 PWs) bands (ev): -44.4822 -44.4821 -21.2215 -21.2210 -20.5733 -20.5730 -20.5683 -20.5683 -8.7175 -8.7161 -8.7123 -8.7059 -7.7238 -7.7229 -7.6725 -7.6719 -7.6671 -7.6600 4.1255 4.1273 8.7108 8.7292 10.0101 10.0362 10.1716 10.2064 10.9899 11.0394 11.1147 11.1726 11.5507 11.5955 12.1001 12.1046 12.3304 12.3605 13.2095 13.2103 13.5433 13.5594 14.3511 14.3681 15.7613 15.7739 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 ( 4281 PWs) bands (ev): -44.4825 -44.4825 -21.2199 -21.2196 -20.5705 -20.5704 -20.5677 -20.5676 -8.7144 -8.7131 -8.7127 -8.7054 -7.7206 -7.7205 -7.6718 -7.6700 -7.6694 -7.6618 3.4101 3.4106 9.2644 9.2696 9.9337 9.9454 10.0233 10.0561 10.8387 10.8745 10.9329 10.9773 12.2502 12.2747 12.4419 12.4524 12.8474 12.8803 13.2637 13.2765 13.7729 13.7796 15.6172 15.6433 15.8777 15.8813 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 0.9983 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4281 PWs) bands (ev): -44.4824 -44.4824 -21.2204 -21.2204 -20.5720 -20.5720 -20.5675 -20.5674 -8.7145 -8.7145 -8.7134 -8.7056 -7.7216 -7.7216 -7.6710 -7.6710 -7.6694 -7.6608 3.6849 3.6849 8.9304 8.9304 10.0410 10.0410 10.1012 10.1471 10.9613 10.9939 10.9939 11.0501 11.9594 11.9594 12.4555 12.4555 12.4617 12.5102 13.4820 13.4908 13.4911 13.4911 14.4857 14.4857 17.3181 17.3181 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 ( 4264 PWs) bands (ev): -44.4824 -44.4824 -21.2204 -21.2202 -20.5714 -20.5713 -20.5679 -20.5678 -8.7153 -8.7151 -8.7116 -8.7057 -7.7217 -7.7216 -7.6718 -7.6711 -7.6672 -7.6619 3.6286 3.6291 9.0366 9.0444 10.0409 10.0439 10.1629 10.1875 10.8665 10.8902 10.9707 11.0029 12.0650 12.0859 12.4231 12.4332 12.5427 12.5856 13.1292 13.1325 13.8899 13.8932 15.0113 15.0360 16.1638 16.1647 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 ( 4268 PWs) bands (ev): -44.4822 -44.4822 -21.2210 -21.2210 -20.5726 -20.5726 -20.5683 -20.5683 -8.7171 -8.7171 -8.7085 -8.7085 -7.7237 -7.7237 -7.6711 -7.6711 -7.6639 -7.6639 3.9850 3.9850 8.7027 8.7027 10.3131 10.3131 10.4228 10.4228 10.8488 10.8488 10.9696 10.9696 11.8519 11.8519 12.2785 12.2785 12.2964 12.2964 12.9339 12.9339 14.1215 14.1215 15.1031 15.1031 15.1303 15.1303 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 0.5005 0.5005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4268 PWs) bands (ev): -44.4820 -44.4819 -21.2223 -21.2218 -20.5744 -20.5740 -20.5692 -20.5690 -8.7189 -8.7181 -8.7125 -8.7067 -7.7267 -7.7251 -7.6734 -7.6699 -7.6631 -7.6626 4.6129 4.6150 8.3272 8.3479 10.2752 10.2822 10.5868 10.5868 10.9277 10.9460 10.9978 11.0221 11.2887 11.3457 12.0351 12.0622 12.0729 12.1159 13.0680 13.0702 13.8427 13.8512 14.0624 14.0877 14.9341 14.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4275 PWs) bands (ev): -44.4818 -44.4818 -21.2230 -21.2222 -20.5749 -20.5741 -20.5702 -20.5698 -8.7209 -8.7191 -8.7111 -8.7073 -7.7283 -7.7248 -7.6756 -7.6701 -7.6634 -7.6606 5.0401 5.0448 8.3157 8.3789 9.5699 9.6424 10.5721 10.6007 10.8980 10.9165 11.1343 11.1614 11.3221 11.3907 11.7697 11.8422 11.9250 11.9341 13.2039 13.2096 13.4708 13.4834 13.8255 13.8285 15.0223 15.0272 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 ( 4273 PWs) bands (ev): -44.4819 -44.4819 -21.2226 -21.2218 -20.5742 -20.5736 -20.5699 -20.5697 -8.7210 -8.7179 -8.7098 -8.7078 -7.7269 -7.7240 -7.6750 -7.6713 -7.6650 -7.6594 4.7468 4.7512 8.6823 8.7838 9.3486 9.4644 10.3707 10.4054 10.9606 10.9991 11.1891 11.1934 11.3390 11.3601 11.8620 11.8935 12.0571 12.0760 13.2392 13.2439 13.3397 13.3485 14.3845 14.3895 14.7408 14.7627 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 ( 4281 PWs) bands (ev): -44.4822 -44.4821 -21.2215 -21.2210 -20.5733 -20.5730 -20.5683 -20.5683 -8.7175 -8.7161 -8.7123 -8.7059 -7.7238 -7.7229 -7.6725 -7.6719 -7.6671 -7.6600 4.1255 4.1273 8.7108 8.7292 10.0101 10.0362 10.1716 10.2064 10.9899 11.0394 11.1147 11.1726 11.5507 11.5955 12.1001 12.1046 12.3304 12.3605 13.2095 13.2103 13.5433 13.5594 14.3511 14.3681 15.7613 15.7739 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 ( 4281 PWs) bands (ev): -44.4821 -44.4821 -21.2217 -21.2217 -20.5747 -20.5747 -20.5677 -20.5677 -8.7173 -8.7173 -8.7111 -8.7077 -7.7240 -7.7240 -7.6725 -7.6725 -7.6650 -7.6611 4.4356 4.4356 8.1177 8.1177 10.2445 10.2445 10.2989 10.3262 11.2066 11.2066 11.2475 11.3317 11.5275 11.5275 11.9082 11.9388 11.9388 11.9664 13.3908 13.3908 13.4087 13.4116 13.6941 13.6941 17.0261 17.0261 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 ( 4288 PWs) bands (ev): -44.4821 -44.4820 -21.2219 -21.2214 -20.5741 -20.5738 -20.5685 -20.5683 -8.7179 -8.7172 -8.7121 -8.7064 -7.7249 -7.7236 -7.6734 -7.6717 -7.6650 -7.6608 4.3810 4.3829 8.4207 8.4390 10.0453 10.0502 10.3543 10.3692 11.0808 11.0944 11.1400 11.1966 11.4489 11.4768 11.9985 12.0255 12.1002 12.1381 13.2557 13.2713 13.5913 13.5978 13.8729 13.8946 16.1414 16.1431 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 ( 4268 PWs) bands (ev): -44.4820 -44.4819 -21.2223 -21.2218 -20.5744 -20.5740 -20.5692 -20.5690 -8.7189 -8.7181 -8.7125 -8.7067 -7.7267 -7.7251 -7.6734 -7.6699 -7.6631 -7.6626 4.6129 4.6150 8.3272 8.3479 10.2752 10.2822 10.5868 10.5868 10.9277 10.9460 10.9978 11.0221 11.2887 11.3457 12.0351 12.0622 12.0729 12.1159 13.0680 13.0702 13.8427 13.8512 14.0624 14.0877 14.9341 14.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4272 PWs) bands (ev): -44.4818 -44.4818 -21.2225 -21.2225 -20.5753 -20.5753 -20.5691 -20.5691 -8.7194 -8.7194 -8.7102 -8.7102 -7.7276 -7.7276 -7.6707 -7.6707 -7.6628 -7.6628 5.0314 5.0314 7.8938 7.8938 10.7285 10.7285 10.7838 10.7838 10.9131 10.9131 10.9430 10.9430 11.0506 11.0506 11.9941 11.9941 12.0896 12.0896 12.9876 12.9876 14.0270 14.0270 14.0301 14.0301 14.1511 14.1511 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4264 PWs) bands (ev): -44.4818 -44.4817 -21.2230 -21.2225 -20.5755 -20.5750 -20.5698 -20.5695 -8.7201 -8.7195 -8.7130 -8.7075 -7.7291 -7.7265 -7.6743 -7.6679 -7.6646 -7.6609 5.2467 5.2499 7.8896 7.9165 10.2747 10.2763 10.7415 10.7734 10.8037 10.8551 10.9816 11.0114 11.2087 11.3043 11.7864 11.8891 11.9936 12.0092 13.0545 13.0657 13.6519 13.6650 13.7930 13.7991 14.5337 14.5422 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 0.4949-0.5249 ( 4275 PWs) bands (ev): -44.4818 -44.4818 -21.2230 -21.2222 -20.5749 -20.5741 -20.5702 -20.5698 -8.7209 -8.7191 -8.7111 -8.7073 -7.7283 -7.7248 -7.6756 -7.6701 -7.6634 -7.6606 5.0401 5.0448 8.3157 8.3789 9.5699 9.6424 10.5721 10.6007 10.8980 10.9165 11.1343 11.1614 11.3221 11.3907 11.7697 11.8422 11.9250 11.9341 13.2039 13.2096 13.4708 13.4834 13.8255 13.8285 15.0223 15.0272 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 ( 4277 PWs) bands (ev): -44.4820 -44.4819 -21.2224 -21.2218 -20.5749 -20.5746 -20.5686 -20.5686 -8.7198 -8.7175 -8.7094 -8.7088 -7.7259 -7.7240 -7.6740 -7.6721 -7.6632 -7.6614 4.7012 4.7042 8.1434 8.1637 9.9923 10.0173 10.3623 10.3792 11.1383 11.1676 11.2794 11.2830 11.3720 11.3966 11.8566 11.8578 11.8918 11.9023 13.3500 13.3631 13.3910 13.3961 13.7109 13.7287 15.9281 15.9450 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 ( 4264 PWs) bands (ev): -44.4824 -44.4824 -21.2204 -21.2202 -20.5714 -20.5713 -20.5679 -20.5678 -8.7153 -8.7151 -8.7116 -8.7057 -7.7217 -7.7216 -7.6718 -7.6711 -7.6672 -7.6619 3.6286 3.6291 9.0366 9.0444 10.0409 10.0439 10.1629 10.1875 10.8665 10.8902 10.9707 11.0029 12.0650 12.0859 12.4231 12.4332 12.5427 12.5856 13.1292 13.1325 13.8899 13.8932 15.0113 15.0360 16.1638 16.1647 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 ( 4281 PWs) bands (ev): -44.4825 -44.4825 -21.2199 -21.2196 -20.5705 -20.5704 -20.5677 -20.5676 -8.7144 -8.7131 -8.7127 -8.7054 -7.7206 -7.7205 -7.6718 -7.6700 -7.6694 -7.6618 3.4101 3.4106 9.2644 9.2696 9.9337 9.9454 10.0233 10.0561 10.8387 10.8745 10.9329 10.9773 12.2502 12.2747 12.4419 12.4524 12.8474 12.8803 13.2637 13.2765 13.7729 13.7796 15.6172 15.6433 15.8777 15.8813 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 0.9983 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4271 PWs) bands (ev): -44.4821 -44.4821 -21.2217 -21.2212 -20.5733 -20.5729 -20.5689 -20.5687 -8.7182 -8.7158 -8.7131 -8.7056 -7.7247 -7.7235 -7.6732 -7.6710 -7.6657 -7.6608 4.2110 4.2130 8.7074 8.7313 10.0579 10.0785 10.2976 10.3237 10.9286 10.9740 11.0519 11.0999 11.4849 11.5463 12.0928 12.1077 12.3129 12.3487 13.0927 13.1004 13.6786 13.6880 14.7990 14.8541 14.8945 14.9217 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 ( 4271 PWs) bands (ev): -44.4819 -44.4819 -21.2227 -21.2219 -20.5745 -20.5739 -20.5698 -20.5696 -8.7207 -8.7177 -8.7123 -8.7064 -7.7273 -7.7243 -7.6754 -7.6708 -7.6636 -7.6606 4.8390 4.8432 8.4309 8.4881 9.6167 9.6774 10.4807 10.5062 10.9618 11.0030 11.1526 11.1869 11.2962 11.3711 11.8542 11.8813 11.9511 11.9735 13.2206 13.2329 13.4420 13.4684 13.9600 13.9720 15.0503 15.0826 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 ( 4288 PWs) bands (ev): -44.4821 -44.4820 -21.2219 -21.2214 -20.5741 -20.5738 -20.5685 -20.5683 -8.7179 -8.7172 -8.7121 -8.7064 -7.7249 -7.7236 -7.6734 -7.6717 -7.6650 -7.6608 4.3810 4.3829 8.4207 8.4390 10.0453 10.0502 10.3543 10.3692 11.0808 11.0944 11.1400 11.1966 11.4489 11.4768 11.9985 12.0255 12.1002 12.1381 13.2557 13.2713 13.5913 13.5978 13.8729 13.8946 16.1414 16.1431 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 ( 4281 PWs) bands (ev): -44.4822 -44.4821 -21.2215 -21.2210 -20.5733 -20.5730 -20.5683 -20.5683 -8.7175 -8.7161 -8.7123 -8.7059 -7.7238 -7.7229 -7.6725 -7.6719 -7.6671 -7.6600 4.1255 4.1273 8.7108 8.7292 10.0101 10.0362 10.1716 10.2064 10.9899 11.0394 11.1147 11.1726 11.5507 11.5955 12.1001 12.1046 12.3304 12.3605 13.2095 13.2103 13.5433 13.5594 14.3511 14.3681 15.7613 15.7739 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 ( 4271 PWs) bands (ev): -44.4821 -44.4821 -21.2217 -21.2212 -20.5733 -20.5729 -20.5689 -20.5687 -8.7182 -8.7158 -8.7131 -8.7056 -7.7247 -7.7235 -7.6732 -7.6710 -7.6657 -7.6608 4.2110 4.2130 8.7074 8.7313 10.0579 10.0785 10.2976 10.3237 10.9286 10.9740 11.0519 11.0999 11.4849 11.5463 12.0928 12.1077 12.3129 12.3487 13.0927 13.1004 13.6786 13.6880 14.7990 14.8541 14.8945 14.9217 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 ( 4268 PWs) bands (ev): -44.4820 -44.4819 -21.2223 -21.2218 -20.5744 -20.5740 -20.5692 -20.5690 -8.7189 -8.7181 -8.7125 -8.7067 -7.7267 -7.7251 -7.6734 -7.6699 -7.6631 -7.6626 4.6129 4.6150 8.3272 8.3479 10.2752 10.2822 10.5868 10.5868 10.9277 10.9460 10.9978 11.0221 11.2887 11.3457 12.0351 12.0622 12.0729 12.1159 13.0680 13.0702 13.8427 13.8512 14.0624 14.0877 14.9341 14.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4273 PWs) bands (ev): -44.4818 -44.4818 -21.2230 -21.2223 -20.5750 -20.5744 -20.5701 -20.5698 -8.7205 -8.7179 -8.7149 -8.7060 -7.7288 -7.7256 -7.6754 -7.6682 -7.6643 -7.6608 5.0906 5.0946 8.1599 8.2034 9.9638 9.9903 10.7283 10.7437 10.7985 10.8759 11.0259 11.0518 11.2056 11.3209 11.8276 11.8640 11.9183 11.9510 13.0911 13.1111 13.5456 13.5713 14.0591 14.0704 14.3830 14.4055 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 ( 4278 PWs) bands (ev): -44.4818 -44.4817 -21.2232 -21.2223 -20.5747 -20.5737 -20.5709 -20.5706 -8.7210 -8.7187 -8.7143 -8.7055 -7.7292 -7.7249 -7.6767 -7.6686 -7.6645 -7.6598 5.1933 5.1986 8.4482 8.5773 9.2645 9.3995 10.6932 10.7142 10.7865 10.8533 11.1156 11.1483 11.2847 11.3990 11.6545 11.7621 11.8164 11.8866 13.1281 13.1486 13.4632 13.4921 13.9745 13.9869 14.5145 14.5344 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 ( 4271 PWs) bands (ev): -44.4819 -44.4819 -21.2227 -21.2219 -20.5745 -20.5739 -20.5698 -20.5696 -8.7207 -8.7177 -8.7123 -8.7064 -7.7273 -7.7243 -7.6754 -7.6708 -7.6636 -7.6606 4.8390 4.8432 8.4309 8.4881 9.6167 9.6774 10.4807 10.5062 10.9618 11.0030 11.1526 11.1869 11.2962 11.3711 11.8542 11.8813 11.9511 11.9735 13.2206 13.2329 13.4420 13.4684 13.9600 13.9720 15.0503 15.0826 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 ( 4277 PWs) bands (ev): -44.4820 -44.4819 -21.2224 -21.2218 -20.5749 -20.5746 -20.5686 -20.5686 -8.7198 -8.7175 -8.7094 -8.7088 -7.7259 -7.7240 -7.6740 -7.6721 -7.6632 -7.6614 4.7012 4.7042 8.1434 8.1637 9.9923 10.0173 10.3623 10.3792 11.1383 11.1676 11.2794 11.2830 11.3720 11.3966 11.8566 11.8578 11.8918 11.9023 13.3500 13.3631 13.3910 13.3961 13.7109 13.7287 15.9281 15.9450 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 ( 4271 PWs) bands (ev): -44.4819 -44.4819 -21.2227 -21.2219 -20.5745 -20.5739 -20.5698 -20.5696 -8.7207 -8.7177 -8.7123 -8.7064 -7.7273 -7.7243 -7.6754 -7.6708 -7.6636 -7.6606 4.8390 4.8432 8.4309 8.4881 9.6167 9.6774 10.4807 10.5062 10.9618 11.0030 11.1526 11.1869 11.2962 11.3711 11.8542 11.8813 11.9511 11.9735 13.2206 13.2329 13.4420 13.4684 13.9600 13.9720 15.0503 15.0826 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 ( 4273 PWs) bands (ev): -44.4818 -44.4818 -21.2230 -21.2223 -20.5750 -20.5744 -20.5701 -20.5698 -8.7205 -8.7179 -8.7149 -8.7060 -7.7288 -7.7256 -7.6754 -7.6682 -7.6643 -7.6608 5.0906 5.0946 8.1599 8.2034 9.9638 9.9903 10.7283 10.7437 10.7985 10.8759 11.0259 11.0518 11.2056 11.3209 11.8276 11.8640 11.9183 11.9510 13.0911 13.1111 13.5456 13.5713 14.0591 14.0704 14.3830 14.4055 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 ( 4264 PWs) bands (ev): -44.4818 -44.4817 -21.2230 -21.2225 -20.5755 -20.5750 -20.5698 -20.5695 -8.7201 -8.7195 -8.7130 -8.7075 -7.7291 -7.7265 -7.6743 -7.6679 -7.6646 -7.6609 5.2467 5.2499 7.8896 7.9165 10.2747 10.2763 10.7415 10.7734 10.8037 10.8551 10.9816 11.0114 11.2087 11.3043 11.7864 11.8891 11.9936 12.0092 13.0545 13.0657 13.6519 13.6650 13.7930 13.7991 14.5337 14.5422 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 = 0.2857-0.6598 0.0583 ( 4275 PWs) bands (ev): -44.4818 -44.4818 -21.2230 -21.2222 -20.5749 -20.5741 -20.5702 -20.5698 -8.7209 -8.7191 -8.7111 -8.7073 -7.7283 -7.7248 -7.6756 -7.6701 -7.6634 -7.6606 5.0401 5.0448 8.3157 8.3789 9.5699 9.6424 10.5721 10.6007 10.8980 10.9165 11.1343 11.1614 11.3221 11.3907 11.7697 11.8422 11.9250 11.9341 13.2039 13.2096 13.4708 13.4834 13.8255 13.8285 15.0223 15.0272 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 ( 4271 PWs) bands (ev): -44.4819 -44.4819 -21.2227 -21.2219 -20.5745 -20.5739 -20.5698 -20.5696 -8.7207 -8.7177 -8.7123 -8.7064 -7.7273 -7.7243 -7.6754 -7.6708 -7.6636 -7.6606 4.8390 4.8432 8.4309 8.4881 9.6167 9.6774 10.4807 10.5062 10.9618 11.0030 11.1526 11.1869 11.2962 11.3711 11.8542 11.8813 11.9511 11.9735 13.2206 13.2329 13.4420 13.4684 13.9600 13.9720 15.0503 15.0826 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 ( 4273 PWs) bands (ev): -44.4819 -44.4819 -21.2226 -21.2218 -20.5742 -20.5736 -20.5699 -20.5697 -8.7210 -8.7179 -8.7098 -8.7078 -7.7269 -7.7240 -7.6750 -7.6713 -7.6650 -7.6594 4.7468 4.7512 8.6823 8.7838 9.3486 9.4644 10.3707 10.4054 10.9606 10.9991 11.1891 11.1934 11.3390 11.3601 11.8620 11.8935 12.0571 12.0760 13.2392 13.2439 13.3397 13.3485 14.3845 14.3895 14.7408 14.7627 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 ( 4278 PWs) bands (ev): -44.4818 -44.4817 -21.2232 -21.2223 -20.5747 -20.5737 -20.5709 -20.5706 -8.7210 -8.7187 -8.7143 -8.7055 -7.7292 -7.7249 -7.6767 -7.6686 -7.6645 -7.6598 5.1933 5.1986 8.4482 8.5773 9.2645 9.3995 10.6932 10.7142 10.7865 10.8533 11.1156 11.1483 11.2847 11.3990 11.6545 11.7621 11.8164 11.8866 13.1281 13.1486 13.4632 13.4921 13.9745 13.9869 14.5145 14.5344 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 12.9339 ev ! total energy = -378.82431310 Ry Harris-Foulkes estimate = -378.82431310 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.31631053 Ry hartree contribution = 86.88672429 Ry xc contribution = -104.40957396 Ry ewald contribution = -246.98510925 Ry smearing contrib. (-TS) = -0.00004364 Ry convergence has been achieved in 13 iterations Writing output data file TiNiSn.save init_run : 3.82s CPU 2.04s WALL ( 1 calls) electrons : 162.68s CPU 85.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 1.67s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 138.36s CPU 72.32s WALL ( 13 calls) sum_band : 21.62s CPU 11.40s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 14 calls) v_h : 0.02s CPU 0.00s WALL ( 14 calls) v_xc : 0.10s CPU 0.05s WALL ( 14 calls) newd : 2.51s CPU 1.30s WALL ( 14 calls) mix_rho : 0.09s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.21s WALL ( 1188 calls) cegterg : 134.04s CPU 70.12s WALL ( 572 calls) Called by sum_band: sum_band:bec : 4.06s CPU 2.03s WALL ( 572 calls) addusdens : 0.76s CPU 0.42s WALL ( 13 calls) Called by *egterg: h_psi : 91.81s CPU 48.50s WALL ( 2336 calls) s_psi : 3.16s CPU 1.63s WALL ( 2336 calls) g_psi : 0.13s CPU 0.06s WALL ( 1720 calls) cdiaghg : 31.65s CPU 16.16s WALL ( 2292 calls) cegterg:over : 3.49s CPU 1.81s WALL ( 1720 calls) cegterg:upda : 2.74s CPU 1.43s WALL ( 1720 calls) cegterg:last : 1.15s CPU 0.63s WALL ( 620 calls) cdiaghg:chol : 1.78s CPU 0.89s WALL ( 2292 calls) cdiaghg:inve : 0.70s CPU 0.38s WALL ( 2292 calls) cdiaghg:para : 1.57s CPU 0.90s WALL ( 4584 calls) Called by h_psi: h_psi:vloc : 82.56s CPU 43.69s WALL ( 2336 calls) h_psi:vnl : 9.09s CPU 4.73s WALL ( 2336 calls) add_vuspsi : 5.42s CPU 2.79s WALL ( 2336 calls) General routines calbec : 4.79s CPU 2.51s WALL ( 2908 calls) fft : 0.34s CPU 0.17s WALL ( 262 calls) fftw : 92.95s CPU 49.21s WALL ( 324948 calls) Parallel routines fft_scatter : 47.51s CPU 24.78s WALL ( 325210 calls) PWSCF : 2m50.37s CPU 1m35.16s WALL This run was terminated on: 4:26:22 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=