Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 1 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-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 46 41 12 1253 1032 159 Max 47 42 13 1256 1044 163 Sum 1663 1483 433 45143 37309 5817 bravais-lattice index = 14 lattice parameter (alat) = 8.1644 a.u. unit-cell volume = 384.8222 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 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)= 8.164415 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Rh 17.00 102.90550 Rh( 1.00) Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 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: 45143 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 264, 50) NL pseudopotentials 0.21 Mb ( 132, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.00 Mb ( 354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 264, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.16 Mb ( 102, 2, 50) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.88486, renormalised to 42.00000 Starting wfc are 38 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.8 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 = 5.8 total cpu time spent up to now is 15.2 secs total energy = -512.09261386 Ry Harris-Foulkes estimate = -513.02719768 Ry estimated scf accuracy < 1.10055853 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 4.5 total cpu time spent up to now is 25.2 secs total energy = -510.27291435 Ry Harris-Foulkes estimate = -518.14581471 Ry estimated scf accuracy < 48.27184915 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.9 total cpu time spent up to now is 34.3 secs total energy = -512.88109080 Ry Harris-Foulkes estimate = -512.92620446 Ry estimated scf accuracy < 0.17291780 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 2.3 total cpu time spent up to now is 40.4 secs total energy = -512.88394826 Ry Harris-Foulkes estimate = -512.89750454 Ry estimated scf accuracy < 0.08874056 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs total energy = -512.88705294 Ry Harris-Foulkes estimate = -512.88985762 Ry estimated scf accuracy < 0.00901573 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.8 total cpu time spent up to now is 53.8 secs total energy = -512.88933595 Ry Harris-Foulkes estimate = -512.88977363 Ry estimated scf accuracy < 0.00233466 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 2.1 total cpu time spent up to now is 59.9 secs total energy = -512.88947418 Ry Harris-Foulkes estimate = -512.88969909 Ry estimated scf accuracy < 0.00054446 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.3 total cpu time spent up to now is 66.2 secs total energy = -512.88959436 Ry Harris-Foulkes estimate = -512.88962970 Ry estimated scf accuracy < 0.00019923 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 1.8 total cpu time spent up to now is 71.8 secs total energy = -512.88961103 Ry Harris-Foulkes estimate = -512.88961093 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 4.9 total cpu time spent up to now is 81.2 secs total energy = -512.88961254 Ry Harris-Foulkes estimate = -512.88961279 Ry estimated scf accuracy < 0.00000095 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 87.1 secs total energy = -512.88961251 Ry Harris-Foulkes estimate = -512.88961260 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 2.9 total cpu time spent up to now is 93.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4645 PWs) bands (ev): -66.0175 -66.0175 -45.6138 -45.6138 -36.6056 -36.6056 -32.6979 -32.6979 -32.6979 -32.6979 -22.2677 -22.2677 -21.6100 -21.6100 -21.6100 -21.6100 -2.4912 -2.4912 -2.4912 -2.4912 -2.0518 -2.0518 -2.0246 -2.0246 -2.0246 -2.0246 3.7420 3.7420 8.7960 8.7960 8.7960 8.7960 8.8941 8.8941 9.5379 9.5379 9.5379 9.5379 12.7872 12.7872 12.7872 12.7872 12.8958 12.8958 13.7592 13.7592 13.7592 13.7592 16.2997 16.2997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4666 PWs) bands (ev): -66.0175 -66.0175 -45.6137 -45.6137 -36.6057 -36.6057 -32.6982 -32.6982 -32.6980 -32.6980 -22.2685 -22.2685 -21.6115 -21.6115 -21.6105 -21.6104 -2.4918 -2.4918 -2.4912 -2.4911 -2.0525 -2.0525 -2.0247 -2.0247 -2.0238 -2.0235 3.9634 3.9634 8.7425 8.7425 8.8619 8.9206 8.9773 8.9773 9.5931 9.6185 9.6185 9.6723 12.5329 12.5329 12.6787 12.6931 12.7507 12.7507 13.4449 13.4449 13.4485 13.4570 15.8415 15.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4669 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6060 -36.6060 -32.6989 -32.6989 -32.6981 -32.6981 -22.2704 -22.2704 -21.6148 -21.6148 -21.6115 -21.6115 -2.4931 -2.4931 -2.4911 -2.4909 -2.0541 -2.0541 -2.0248 -2.0248 -2.0218 -2.0214 4.5485 4.5485 8.5911 8.5911 9.0659 9.1522 9.2333 9.2333 9.8659 9.8667 9.8667 9.9957 11.8124 11.8124 12.2492 12.2687 12.2687 12.2957 12.9407 12.9407 12.9437 12.9437 13.9848 13.9848 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4651 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6061 -36.6061 -32.6995 -32.6995 -32.6982 -32.6982 -22.2719 -22.2719 -21.6174 -21.6174 -21.6123 -21.6123 -2.4944 -2.4944 -2.4910 -2.4909 -2.0556 -2.0556 -2.0249 -2.0249 -2.0201 -2.0199 5.1639 5.1639 8.4714 8.4714 9.2655 9.3065 9.4624 9.4624 10.2049 10.2049 10.3298 10.4199 11.0103 11.0103 11.5997 11.6238 11.6238 11.6523 12.6732 12.6732 12.6901 12.6924 13.0046 13.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4666 PWs) bands (ev): -66.0175 -66.0175 -45.6137 -45.6137 -36.6057 -36.6057 -32.6982 -32.6982 -32.6980 -32.6980 -22.2685 -22.2685 -21.6115 -21.6115 -21.6104 -21.6104 -2.4918 -2.4918 -2.4912 -2.4911 -2.0525 -2.0525 -2.0247 -2.0247 -2.0238 -2.0235 3.9634 3.9634 8.7425 8.7425 8.8619 8.9206 8.9773 8.9773 9.5931 9.6185 9.6185 9.6723 12.5329 12.5329 12.6787 12.6931 12.7507 12.7507 13.4449 13.4449 13.4485 13.4570 15.8415 15.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4665 PWs) bands (ev): -66.0175 -66.0175 -45.6137 -45.6137 -36.6058 -36.6058 -32.6983 -32.6983 -32.6981 -32.6981 -22.2687 -22.2687 -21.6119 -21.6119 -21.6106 -21.6106 -2.4918 -2.4918 -2.4913 -2.4913 -2.0527 -2.0527 -2.0248 -2.0248 -2.0233 -2.0233 4.0359 4.0359 8.5930 8.5930 9.0055 9.0055 9.0804 9.0804 9.5820 9.5820 9.6914 9.6914 12.5237 12.5237 12.5825 12.5825 12.7923 12.7923 12.9815 12.9815 13.7560 13.7560 16.3839 16.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4664 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6060 -36.6060 -32.6988 -32.6988 -32.6983 -32.6983 -22.2702 -22.2700 -21.6143 -21.6141 -21.6115 -21.6115 -2.4928 -2.4928 -2.4914 -2.4912 -2.0542 -2.0540 -2.0249 -2.0248 -2.0218 -2.0216 4.4984 4.4996 8.4432 8.4489 9.1820 9.2328 9.3110 9.3299 9.7332 9.7536 9.8534 9.9184 11.9062 11.9416 12.2344 12.2428 12.3802 12.4296 12.7400 12.7450 13.4315 13.4332 14.6867 14.6892 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 0.3262 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6061 -32.6994 -32.6993 -32.6984 -32.6984 -22.2718 -22.2714 -21.6169 -21.6165 -21.6126 -21.6126 -2.4942 -2.4940 -2.4914 -2.4913 -2.0559 -2.0554 -2.0247 -2.0246 -2.0204 -2.0203 5.1226 5.1263 8.4520 8.4575 9.2779 9.3182 9.5019 9.5081 10.0953 10.1002 10.2055 10.2981 10.9572 10.9780 11.7362 11.7619 11.8975 11.9587 12.6501 12.6667 12.9200 12.9265 13.3113 13.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4778 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6062 -32.6996 -32.6995 -32.6985 -32.6984 -22.2724 -22.2719 -21.6178 -21.6172 -21.6130 -21.6130 -2.4946 -2.4943 -2.4914 -2.4913 -2.0564 -2.0559 -2.0246 -2.0244 -2.0202 -2.0201 5.3614 5.3668 8.5742 8.5827 9.2437 9.2499 9.5054 9.5336 10.2273 10.2294 10.4864 10.4896 10.6047 10.6352 11.5594 11.5727 11.6015 11.6119 12.6449 12.6606 12.6807 12.6820 13.0638 13.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4662 PWs) bands (ev): -66.0174 -66.0174 -45.6135 -45.6135 -36.6062 -36.6061 -32.6993 -32.6992 -32.6984 -32.6984 -22.2714 -22.2710 -21.6162 -21.6158 -21.6124 -21.6123 -2.4938 -2.4935 -2.4915 -2.4912 -2.0553 -2.0549 -2.0246 -2.0243 -2.0212 -2.0209 4.9186 4.9222 8.5471 8.5729 9.1879 9.2469 9.3626 9.3723 10.0026 10.0357 10.0854 10.1899 11.1799 11.2263 11.9187 11.9412 12.0772 12.1071 12.6652 12.6729 12.8372 12.8468 13.8732 13.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1618 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4665 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6059 -36.6059 -32.6987 -32.6986 -32.6981 -32.6981 -22.2697 -22.2695 -21.6134 -21.6132 -21.6112 -21.6112 -2.4925 -2.4924 -2.4914 -2.4911 -2.0536 -2.0534 -2.0247 -2.0245 -2.0228 -2.0224 4.3064 4.3076 8.6016 8.6312 8.9830 9.0535 9.1801 9.1955 9.6932 9.7343 9.7696 9.8543 12.1063 12.1425 12.3547 12.3709 12.7040 12.7307 12.8061 12.8119 13.2739 13.2777 15.4376 15.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4669 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6060 -36.6060 -32.6989 -32.6989 -32.6981 -32.6981 -22.2704 -22.2704 -21.6148 -21.6148 -21.6115 -21.6115 -2.4931 -2.4931 -2.4911 -2.4909 -2.0541 -2.0541 -2.0248 -2.0248 -2.0218 -2.0214 4.5485 4.5485 8.5911 8.5911 9.0659 9.1522 9.2333 9.2333 9.8659 9.8667 9.8667 9.9957 11.8124 11.8124 12.2492 12.2687 12.2687 12.2957 12.9407 12.9407 12.9437 12.9437 13.9848 13.9848 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 0.9979 0.9979 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 0.0583 ( 4664 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6060 -36.6060 -32.6988 -32.6988 -32.6983 -32.6983 -22.2702 -22.2700 -21.6143 -21.6141 -21.6115 -21.6115 -2.4928 -2.4928 -2.4914 -2.4912 -2.0542 -2.0540 -2.0249 -2.0248 -2.0218 -2.0216 4.4984 4.4996 8.4432 8.4489 9.1820 9.2328 9.3110 9.3299 9.7332 9.7536 9.8534 9.9184 11.9062 11.9416 12.2344 12.2428 12.3802 12.4296 12.7400 12.7451 13.4315 13.4332 14.6867 14.6892 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 0.3261 0.0345 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 0.2333 ( 4660 PWs) bands (ev): -66.0174 -66.0174 -45.6135 -45.6135 -36.6062 -36.6062 -32.6991 -32.6991 -32.6986 -32.6986 -22.2707 -22.2707 -21.6152 -21.6152 -21.6119 -21.6119 -2.4934 -2.4934 -2.4916 -2.4916 -2.0552 -2.0552 -2.0253 -2.0253 -2.0202 -2.0202 4.8022 4.8022 8.1679 8.1679 9.5223 9.5223 9.5967 9.5967 9.7539 9.7539 9.8967 9.8967 11.6151 11.6151 12.0841 12.0841 12.1279 12.1279 12.7861 12.7861 13.7513 13.7513 14.8220 14.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 4656 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6997 -32.6996 -32.6988 -32.6988 -22.2718 -22.2714 -21.6168 -21.6163 -21.6130 -21.6129 -2.4944 -2.4943 -2.4919 -2.4917 -2.0567 -2.0563 -2.0253 -2.0253 -2.0192 -2.0190 5.3012 5.3050 8.1282 8.1310 9.5571 9.5803 9.7079 9.7625 9.9991 10.0369 10.1930 10.2141 10.8148 10.8461 11.8770 11.8911 11.9395 12.0104 12.7660 12.7714 13.2806 13.2850 13.6424 13.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8049 0.5937 0.0402 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4652 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6065 -36.6064 -32.7000 -32.6997 -32.6990 -32.6989 -22.2726 -22.2719 -21.6175 -21.6164 -21.6141 -21.6138 -2.4948 -2.4943 -2.4922 -2.4921 -2.0574 -2.0566 -2.0245 -2.0244 -2.0198 -2.0195 5.6007 5.6089 8.4883 8.5029 9.3565 9.3656 9.7083 9.7781 9.9925 10.0520 10.2130 10.2669 10.7619 10.7857 11.4715 11.5648 11.7441 11.7574 12.6645 12.6807 12.7835 12.8018 13.1932 13.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4650 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6062 -32.6997 -32.6994 -32.6988 -32.6987 -22.2724 -22.2717 -21.6172 -21.6162 -21.6138 -21.6136 -2.4945 -2.4938 -2.4922 -2.4919 -2.0568 -2.0560 -2.0240 -2.0237 -2.0209 -2.0206 5.3974 5.4052 8.7827 8.8217 9.0668 9.1062 9.5299 9.6161 10.0807 10.1455 10.3601 10.3659 10.5380 10.5714 11.5904 11.6354 11.8276 11.8409 12.6355 12.6369 12.6646 12.6664 13.7185 13.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4662 PWs) bands (ev): -66.0174 -66.0174 -45.6135 -45.6135 -36.6062 -36.6061 -32.6993 -32.6992 -32.6984 -32.6984 -22.2714 -22.2710 -21.6162 -21.6158 -21.6124 -21.6123 -2.4938 -2.4935 -2.4915 -2.4912 -2.0553 -2.0549 -2.0246 -2.0243 -2.0212 -2.0209 4.9186 4.9222 8.5471 8.5729 9.1879 9.2469 9.3626 9.3723 10.0026 10.0357 10.0854 10.1899 11.1799 11.2263 11.9187 11.9412 12.0772 12.1071 12.6652 12.6729 12.8372 12.8468 13.8732 13.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1618 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4651 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6061 -36.6061 -32.6995 -32.6995 -32.6982 -32.6982 -22.2719 -22.2719 -21.6174 -21.6174 -21.6123 -21.6123 -2.4944 -2.4944 -2.4910 -2.4909 -2.0556 -2.0556 -2.0249 -2.0249 -2.0201 -2.0199 5.1639 5.1639 8.4714 8.4714 9.2655 9.3065 9.4624 9.4624 10.2049 10.2049 10.3298 10.4199 11.0103 11.0103 11.5997 11.6238 11.6238 11.6524 12.6732 12.6732 12.6901 12.6924 13.0046 13.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6061 -32.6994 -32.6993 -32.6984 -32.6984 -22.2718 -22.2714 -21.6169 -21.6165 -21.6126 -21.6126 -2.4942 -2.4940 -2.4914 -2.4913 -2.0559 -2.0554 -2.0247 -2.0246 -2.0204 -2.0203 5.1226 5.1263 8.4520 8.4575 9.2779 9.3182 9.5019 9.5081 10.0953 10.1002 10.2055 10.2982 10.9572 10.9780 11.7362 11.7619 11.8975 11.9587 12.6501 12.6667 12.9200 12.9265 13.3113 13.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4779 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4656 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6997 -32.6996 -32.6988 -32.6988 -22.2718 -22.2714 -21.6168 -21.6163 -21.6130 -21.6129 -2.4944 -2.4943 -2.4919 -2.4917 -2.0567 -2.0563 -2.0253 -2.0253 -2.0192 -2.0190 5.3012 5.3050 8.1282 8.1310 9.5571 9.5803 9.7079 9.7625 9.9991 10.0369 10.1930 10.2141 10.8148 10.8461 11.8770 11.8911 11.9395 12.0104 12.7660 12.7714 13.2806 13.2850 13.6424 13.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8049 0.5936 0.0402 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4664 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6065 -36.6065 -32.7001 -32.7001 -32.6990 -32.6990 -22.2718 -22.2718 -21.6171 -21.6171 -21.6130 -21.6130 -2.4951 -2.4951 -2.4919 -2.4919 -2.0575 -2.0575 -2.0260 -2.0260 -2.0174 -2.0174 5.5967 5.5967 7.8969 7.8969 9.7333 9.7333 9.8824 9.8824 10.1375 10.1375 10.2573 10.2573 10.5061 10.5061 11.9939 11.9939 11.9985 11.9985 12.8795 12.8795 13.5116 13.5116 13.5559 13.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4662 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6066 -36.6065 -32.7002 -32.7001 -32.6991 -32.6991 -22.2723 -22.2718 -21.6174 -21.6168 -21.6137 -21.6136 -2.4953 -2.4950 -2.4922 -2.4920 -2.0580 -2.0574 -2.0257 -2.0256 -2.0180 -2.0177 5.7327 5.7385 8.0424 8.0519 9.7113 9.7882 9.8305 9.9027 9.9392 10.0096 10.2317 10.2372 10.6573 10.6596 11.7371 11.8477 11.9570 11.9738 12.7365 12.7422 12.9878 13.0033 13.1942 13.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9727 0.0114 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4652 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6065 -36.6064 -32.7000 -32.6997 -32.6990 -32.6989 -22.2726 -22.2719 -21.6175 -21.6164 -21.6141 -21.6138 -2.4948 -2.4943 -2.4922 -2.4921 -2.0574 -2.0566 -2.0245 -2.0244 -2.0198 -2.0195 5.6007 5.6089 8.4883 8.5029 9.3565 9.3656 9.7083 9.7781 9.9925 10.0520 10.2130 10.2669 10.7619 10.7857 11.4715 11.5648 11.7441 11.7574 12.6645 12.6807 12.7835 12.8018 13.1932 13.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6062 -32.6996 -32.6995 -32.6985 -32.6984 -22.2724 -22.2719 -21.6178 -21.6172 -21.6130 -21.6130 -2.4946 -2.4943 -2.4914 -2.4913 -2.0564 -2.0559 -2.0246 -2.0244 -2.0202 -2.0201 5.3614 5.3668 8.5742 8.5827 9.2437 9.2499 9.5054 9.5336 10.2273 10.2294 10.4864 10.4896 10.6047 10.6352 11.5594 11.5727 11.6015 11.6119 12.6449 12.6606 12.6807 12.6820 13.0638 13.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4664 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6060 -36.6060 -32.6988 -32.6988 -32.6983 -32.6983 -22.2702 -22.2700 -21.6143 -21.6141 -21.6115 -21.6115 -2.4928 -2.4928 -2.4914 -2.4912 -2.0542 -2.0540 -2.0249 -2.0248 -2.0218 -2.0216 4.4984 4.4996 8.4432 8.4489 9.1820 9.2328 9.3110 9.3299 9.7332 9.7536 9.8534 9.9184 11.9062 11.9416 12.2344 12.2428 12.3802 12.4296 12.7400 12.7450 13.4315 13.4332 14.6867 14.6892 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 0.3262 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4665 PWs) bands (ev): -66.0175 -66.0175 -45.6136 -45.6136 -36.6059 -36.6059 -32.6986 -32.6986 -32.6981 -32.6981 -22.2697 -22.2695 -21.6135 -21.6132 -21.6112 -21.6112 -2.4925 -2.4924 -2.4914 -2.4911 -2.0536 -2.0534 -2.0247 -2.0245 -2.0228 -2.0224 4.3064 4.3076 8.6016 8.6312 8.9830 9.0535 9.1801 9.1955 9.6932 9.7343 9.7696 9.8543 12.1063 12.1425 12.3547 12.3709 12.7040 12.7307 12.8061 12.8119 13.2739 13.2777 15.4376 15.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4657 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6061 -32.6994 -32.6992 -32.6986 -32.6986 -22.2714 -22.2710 -21.6161 -21.6156 -21.6126 -21.6126 -2.4938 -2.4935 -2.4918 -2.4915 -2.0557 -2.0553 -2.0247 -2.0246 -2.0207 -2.0206 4.9881 4.9919 8.3593 8.3714 9.3498 9.3585 9.5391 9.5444 9.9106 9.9433 10.1040 10.1566 11.1168 11.1721 11.9279 11.9690 12.0881 12.1250 12.6974 12.7071 13.0499 13.0539 14.3858 14.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0892 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6998 -32.6995 -32.6988 -32.6987 -22.2725 -22.2718 -21.6173 -21.6164 -21.6138 -21.6136 -2.4946 -2.4940 -2.4922 -2.4918 -2.0570 -2.0562 -2.0242 -2.0241 -2.0204 -2.0202 5.4635 5.4709 8.5790 8.5968 9.1768 9.2154 9.6865 9.7455 10.0864 10.1264 10.3430 10.4049 10.5575 10.6099 11.5935 11.6465 11.7323 11.7813 12.6477 12.6635 12.7507 12.7770 13.3709 13.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6061 -32.6994 -32.6993 -32.6984 -32.6984 -22.2718 -22.2714 -21.6169 -21.6165 -21.6126 -21.6126 -2.4942 -2.4940 -2.4914 -2.4913 -2.0559 -2.0554 -2.0247 -2.0246 -2.0204 -2.0203 5.1226 5.1263 8.4520 8.4575 9.2779 9.3182 9.5019 9.5081 10.0953 10.1002 10.2055 10.2982 10.9572 10.9780 11.7362 11.7619 11.8975 11.9587 12.6501 12.6667 12.9200 12.9265 13.3113 13.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4778 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4662 PWs) bands (ev): -66.0174 -66.0174 -45.6135 -45.6135 -36.6062 -36.6061 -32.6993 -32.6992 -32.6984 -32.6984 -22.2714 -22.2710 -21.6162 -21.6158 -21.6124 -21.6123 -2.4938 -2.4935 -2.4915 -2.4912 -2.0553 -2.0549 -2.0246 -2.0243 -2.0212 -2.0209 4.9186 4.9222 8.5471 8.5729 9.1879 9.2469 9.3626 9.3723 10.0026 10.0357 10.0854 10.1899 11.1799 11.2263 11.9187 11.9412 12.0772 12.1071 12.6652 12.6729 12.8372 12.8468 13.8732 13.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1618 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4657 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6061 -32.6994 -32.6992 -32.6986 -32.6986 -22.2714 -22.2710 -21.6161 -21.6156 -21.6126 -21.6126 -2.4938 -2.4935 -2.4918 -2.4915 -2.0557 -2.0553 -2.0247 -2.0246 -2.0207 -2.0206 4.9881 4.9919 8.3593 8.3714 9.3498 9.3585 9.5391 9.5444 9.9106 9.9433 10.1040 10.1566 11.1168 11.1721 11.9279 11.9690 12.0881 12.1250 12.6974 12.7072 13.0498 13.0539 14.3858 14.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0892 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4656 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6997 -32.6996 -32.6988 -32.6988 -22.2718 -22.2714 -21.6168 -21.6163 -21.6130 -21.6129 -2.4944 -2.4943 -2.4919 -2.4917 -2.0567 -2.0563 -2.0253 -2.0253 -2.0192 -2.0190 5.3012 5.3050 8.1282 8.1310 9.5571 9.5803 9.7079 9.7625 9.9991 10.0369 10.1930 10.2141 10.8148 10.8461 11.8770 11.8911 11.9395 12.0104 12.7660 12.7714 13.2806 13.2850 13.6424 13.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8049 0.5936 0.0402 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4654 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6066 -36.6064 -32.7001 -32.6998 -32.6990 -32.6990 -22.2724 -22.2718 -21.6172 -21.6164 -21.6139 -21.6138 -2.4949 -2.4946 -2.4924 -2.4920 -2.0577 -2.0570 -2.0250 -2.0249 -2.0190 -2.0187 5.6363 5.6433 8.2175 8.2307 9.4640 9.5169 9.8385 9.9164 9.9677 10.0568 10.2880 10.4462 10.5904 10.6833 11.6807 11.7205 11.8208 11.8578 12.7101 12.7252 12.8552 12.8814 13.4523 13.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4639 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6065 -36.6064 -32.7001 -32.6997 -32.6991 -32.6990 -22.2727 -22.2719 -21.6172 -21.6159 -21.6149 -21.6144 -2.4948 -2.4942 -2.4928 -2.4922 -2.0578 -2.0569 -2.0241 -2.0239 -2.0201 -2.0197 5.7024 5.7119 8.6303 8.6633 9.1417 9.1721 9.6831 9.8117 9.9804 10.0475 10.2507 10.3561 11.0380 11.0609 11.2232 11.3743 11.6295 11.6983 12.6235 12.6428 12.7448 12.7699 13.3028 13.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6998 -32.6995 -32.6988 -32.6987 -22.2725 -22.2718 -21.6173 -21.6164 -21.6138 -21.6136 -2.4946 -2.4940 -2.4922 -2.4918 -2.0570 -2.0562 -2.0242 -2.0241 -2.0204 -2.0202 5.4635 5.4709 8.5790 8.5968 9.1768 9.2154 9.6865 9.7455 10.0864 10.1264 10.3430 10.4049 10.5575 10.6099 11.5935 11.6465 11.7323 11.7813 12.6477 12.6635 12.7507 12.7770 13.3709 13.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6134 -45.6134 -36.6062 -36.6062 -32.6996 -32.6995 -32.6985 -32.6984 -22.2724 -22.2719 -21.6178 -21.6172 -21.6130 -21.6130 -2.4946 -2.4943 -2.4914 -2.4913 -2.0564 -2.0559 -2.0246 -2.0244 -2.0202 -2.0201 5.3614 5.3668 8.5742 8.5827 9.2437 9.2499 9.5054 9.5336 10.2273 10.2294 10.4864 10.4896 10.6047 10.6352 11.5594 11.5727 11.6015 11.6119 12.6449 12.6606 12.6806 12.6820 13.0638 13.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6998 -32.6995 -32.6988 -32.6987 -22.2725 -22.2718 -21.6173 -21.6164 -21.6138 -21.6136 -2.4946 -2.4940 -2.4922 -2.4918 -2.0570 -2.0562 -2.0242 -2.0241 -2.0204 -2.0202 5.4635 5.4709 8.5790 8.5968 9.1768 9.2154 9.6865 9.7455 10.0864 10.1264 10.3430 10.4049 10.5575 10.6099 11.5935 11.6465 11.7323 11.7813 12.6477 12.6635 12.7507 12.7770 13.3709 13.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4654 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6066 -36.6064 -32.7001 -32.6998 -32.6990 -32.6990 -22.2724 -22.2718 -21.6172 -21.6164 -21.6139 -21.6138 -2.4949 -2.4946 -2.4924 -2.4920 -2.0577 -2.0570 -2.0250 -2.0249 -2.0190 -2.0187 5.6363 5.6433 8.2175 8.2307 9.4639 9.5169 9.8385 9.9164 9.9677 10.0568 10.2880 10.4462 10.5904 10.6833 11.6807 11.7205 11.8208 11.8578 12.7101 12.7252 12.8552 12.8814 13.4523 13.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4662 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6066 -36.6065 -32.7002 -32.7001 -32.6991 -32.6991 -22.2723 -22.2718 -21.6174 -21.6168 -21.6137 -21.6136 -2.4953 -2.4950 -2.4922 -2.4920 -2.0580 -2.0574 -2.0257 -2.0256 -2.0180 -2.0177 5.7327 5.7385 8.0424 8.0519 9.7113 9.7882 9.8305 9.9027 9.9392 10.0096 10.2317 10.2372 10.6573 10.6596 11.7371 11.8477 11.9570 11.9738 12.7365 12.7422 12.9878 13.0033 13.1942 13.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9727 0.0114 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4652 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6065 -36.6064 -32.7000 -32.6997 -32.6990 -32.6989 -22.2726 -22.2719 -21.6175 -21.6164 -21.6141 -21.6138 -2.4948 -2.4943 -2.4922 -2.4921 -2.0574 -2.0566 -2.0245 -2.0244 -2.0198 -2.0195 5.6007 5.6089 8.4883 8.5029 9.3565 9.3656 9.7083 9.7781 9.9925 10.0520 10.2130 10.2669 10.7619 10.7857 11.4715 11.5648 11.7441 11.7574 12.6645 12.6807 12.7835 12.8019 13.1932 13.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4637 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6063 -32.6998 -32.6995 -32.6988 -32.6987 -22.2725 -22.2718 -21.6173 -21.6164 -21.6138 -21.6136 -2.4946 -2.4940 -2.4922 -2.4918 -2.0570 -2.0562 -2.0242 -2.0241 -2.0204 -2.0202 5.4635 5.4709 8.5790 8.5968 9.1768 9.2154 9.6865 9.7455 10.0864 10.1264 10.3430 10.4049 10.5575 10.6099 11.5935 11.6465 11.7323 11.7813 12.6477 12.6635 12.7507 12.7770 13.3709 13.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4650 PWs) bands (ev): -66.0174 -66.0174 -45.6133 -45.6133 -36.6064 -36.6062 -32.6997 -32.6994 -32.6988 -32.6987 -22.2724 -22.2717 -21.6172 -21.6162 -21.6138 -21.6136 -2.4945 -2.4938 -2.4922 -2.4919 -2.0568 -2.0560 -2.0240 -2.0237 -2.0210 -2.0206 5.3974 5.4052 8.7827 8.8217 9.0668 9.1062 9.5299 9.6161 10.0807 10.1455 10.3601 10.3659 10.5380 10.5714 11.5904 11.6354 11.8276 11.8409 12.6355 12.6368 12.6646 12.6664 13.7185 13.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4639 PWs) bands (ev): -66.0174 -66.0174 -45.6132 -45.6132 -36.6065 -36.6064 -32.7001 -32.6997 -32.6991 -32.6990 -22.2727 -22.2719 -21.6172 -21.6159 -21.6149 -21.6144 -2.4948 -2.4942 -2.4928 -2.4922 -2.0578 -2.0569 -2.0241 -2.0239 -2.0201 -2.0197 5.7024 5.7119 8.6303 8.6633 9.1417 9.1721 9.6831 9.8117 9.9804 10.0475 10.2507 10.3561 11.0380 11.0609 11.2232 11.3743 11.6295 11.6983 12.6235 12.6428 12.7448 12.7699 13.3028 13.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8963 ev ! total energy = -512.88961255 Ry Harris-Foulkes estimate = -512.88961255 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.80224128 Ry hartree contribution = 145.17185144 Ry xc contribution = -87.33659791 Ry ewald contribution = -329.92232920 Ry smearing contrib. (-TS) = -0.00029560 Ry convergence has been achieved in 12 iterations Writing output data file TiGaRh.save init_run : 4.33s CPU 2.29s WALL ( 1 calls) electrons : 169.85s CPU 88.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 1.88s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 145.49s CPU 76.05s WALL ( 12 calls) sum_band : 21.56s CPU 11.39s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.13s CPU 0.07s WALL ( 13 calls) newd : 2.52s CPU 1.34s WALL ( 13 calls) mix_rho : 0.12s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.22s WALL ( 1100 calls) cegterg : 141.11s CPU 73.81s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.83s CPU 1.93s WALL ( 528 calls) addusdens : 0.87s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 91.56s CPU 48.49s WALL ( 2247 calls) s_psi : 3.41s CPU 1.79s WALL ( 2247 calls) g_psi : 0.11s CPU 0.08s WALL ( 1675 calls) cdiaghg : 36.69s CPU 18.66s WALL ( 2203 calls) cegterg:over : 4.42s CPU 2.26s WALL ( 1675 calls) cegterg:upda : 3.44s CPU 1.80s WALL ( 1675 calls) cegterg:last : 1.49s CPU 0.77s WALL ( 572 calls) cdiaghg:chol : 2.03s CPU 1.03s WALL ( 2203 calls) cdiaghg:inve : 1.10s CPU 0.59s WALL ( 2203 calls) cdiaghg:para : 1.86s CPU 1.00s WALL ( 4406 calls) Called by h_psi: h_psi:vloc : 81.65s CPU 43.36s WALL ( 2247 calls) h_psi:vnl : 9.72s CPU 5.03s WALL ( 2247 calls) add_vuspsi : 5.93s CPU 2.98s WALL ( 2247 calls) General routines calbec : 4.94s CPU 2.68s WALL ( 2775 calls) fft : 0.41s CPU 0.20s WALL ( 387 calls) ffts : 0.08s CPU 0.04s WALL ( 100 calls) fftw : 90.72s CPU 48.19s WALL ( 342132 calls) interpolate : 0.15s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 52.98s CPU 27.85s WALL ( 342619 calls) PWSCF : 2m58.67s CPU 1m37.28s WALL This run was terminated on: 4: 1:38 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=