Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 31 9 1745 1097 169 Max 44 32 10 1748 1114 174 Sum 1559 1145 329 62855 39923 6147 bravais-lattice index = 14 lattice parameter (alat) = 5.2190 a.u. unit-cell volume = 413.2401 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 5.219045 celldm(2)= 1.661960 celldm(3)= 1.749077 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.661960 0.000000 ) a(3) = ( 0.000000 0.000000 1.749077 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601699 -0.000000 ) b(3) = ( 0.000000 0.000000 0.571730 ) PseudoPot. # 1 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8309798 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8309798 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8309798 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8309798 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1143460), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2286921), wk = 0.0088889 k( 4) = ( 0.0000000 0.1203399 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1203399 0.1143460), wk = 0.0177778 k( 6) = ( 0.0000000 0.1203399 0.2286921), wk = 0.0177778 k( 7) = ( 0.0000000 0.2406797 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2406797 0.1143460), wk = 0.0177778 k( 9) = ( 0.0000000 0.2406797 0.2286921), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1143460), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2286921), wk = 0.0177778 k( 13) = ( 0.1111111 0.1203399 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1203399 0.1143460), wk = 0.0355556 k( 15) = ( 0.1111111 0.1203399 0.2286921), wk = 0.0355556 k( 16) = ( 0.1111111 0.2406797 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2406797 0.1143460), wk = 0.0355556 k( 18) = ( 0.1111111 0.2406797 0.2286921), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1143460), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2286921), wk = 0.0177778 k( 22) = ( 0.2222222 0.1203399 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1203399 0.1143460), wk = 0.0355556 k( 24) = ( 0.2222222 0.1203399 0.2286921), wk = 0.0355556 k( 25) = ( 0.2222222 0.2406797 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2406797 0.1143460), wk = 0.0355556 k( 27) = ( 0.2222222 0.2406797 0.2286921), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1143460), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2286921), wk = 0.0177778 k( 31) = ( 0.3333333 0.1203399 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1203399 0.1143460), wk = 0.0355556 k( 33) = ( 0.3333333 0.1203399 0.2286921), wk = 0.0355556 k( 34) = ( 0.3333333 0.2406797 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2406797 0.1143460), wk = 0.0355556 k( 36) = ( 0.3333333 0.2406797 0.2286921), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1143460), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2286921), wk = 0.0177778 k( 40) = ( 0.4444444 0.1203399 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1203399 0.1143460), wk = 0.0355556 k( 42) = ( 0.4444444 0.1203399 0.2286921), wk = 0.0355556 k( 43) = ( 0.4444444 0.2406797 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2406797 0.1143460), wk = 0.0355556 k( 45) = ( 0.4444444 0.2406797 0.2286921), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 62855 G-vectors FFT dimensions: ( 36, 60, 64) Smooth grid: 39923 G-vectors FFT dimensions: ( 30, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 296, 52) NL pseudopotentials 0.31 Mb ( 148, 136) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1747) G-vector shells 0.01 Mb ( 837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 296, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 43.77578, renormalised to 44.00000 Starting wfc are 36 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 28.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 total cpu time spent up to now is 13.8 secs total energy = -360.77177841 Ry Harris-Foulkes estimate = -361.47950961 Ry estimated scf accuracy < 0.94512247 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 4.3 total cpu time spent up to now is 20.5 secs total energy = -360.64676015 Ry Harris-Foulkes estimate = -362.11809277 Ry estimated scf accuracy < 4.03905401 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 4.7 total cpu time spent up to now is 27.1 secs total energy = -361.28246823 Ry Harris-Foulkes estimate = -361.37132462 Ry estimated scf accuracy < 0.27849591 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 2.8 total cpu time spent up to now is 31.4 secs total energy = -361.33096956 Ry Harris-Foulkes estimate = -361.33154196 Ry estimated scf accuracy < 0.00142227 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.23E-06, avg # of iterations = 15.0 total cpu time spent up to now is 44.5 secs total energy = -361.33898088 Ry Harris-Foulkes estimate = -361.33987436 Ry estimated scf accuracy < 0.00292609 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 4.7 total cpu time spent up to now is 49.7 secs total energy = -361.33933399 Ry Harris-Foulkes estimate = -361.33934143 Ry estimated scf accuracy < 0.00003098 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 5.5 total cpu time spent up to now is 57.7 secs total energy = -361.33936667 Ry Harris-Foulkes estimate = -361.33938959 Ry estimated scf accuracy < 0.00008415 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 3.2 total cpu time spent up to now is 62.4 secs total energy = -361.33937475 Ry Harris-Foulkes estimate = -361.33937560 Ry estimated scf accuracy < 0.00000313 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 4.6 total cpu time spent up to now is 68.6 secs total energy = -361.33937602 Ry Harris-Foulkes estimate = -361.33937606 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 3.4 total cpu time spent up to now is 73.7 secs total energy = -361.33937603 Ry Harris-Foulkes estimate = -361.33937606 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.5 total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5019 PWs) bands (ev): -40.2175 -40.2175 -40.1684 -40.1684 -16.9515 -16.9515 -16.7963 -16.7963 -16.4188 -16.4188 -16.2227 -16.2227 -15.9238 -15.9238 -15.9173 -15.9173 8.0426 8.0426 10.1049 10.1049 10.6896 10.6896 11.0564 11.0564 11.1019 11.1019 13.3356 13.3356 13.4450 13.4450 13.9196 13.9196 14.2592 14.2592 14.7993 14.7993 14.8387 14.8387 14.8659 14.8659 15.5167 15.5167 16.6916 16.6916 16.8448 16.8448 17.0098 17.0098 17.8706 17.8706 18.4189 18.4189 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 0.9874 0.9874 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1143 ( 5004 PWs) bands (ev): -40.2169 -40.2169 -40.1686 -40.1686 -16.9508 -16.9508 -16.8002 -16.8002 -16.4172 -16.4172 -16.2280 -16.2280 -15.9248 -15.9248 -15.9177 -15.9177 8.3435 8.3435 10.0964 10.0964 10.7937 10.7937 11.2346 11.2346 11.2663 11.2663 13.2259 13.2259 13.4150 13.4150 13.7257 13.7257 14.2168 14.2168 14.3098 14.3098 14.4464 14.4464 14.8590 14.8590 15.7403 15.7403 16.6710 16.6710 16.7413 16.7413 16.9434 16.9434 17.7918 17.7918 18.9809 18.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2287 ( 5028 PWs) bands (ev): -40.2159 -40.2159 -40.1689 -40.1689 -16.9495 -16.9495 -16.8067 -16.8067 -16.4143 -16.4143 -16.2368 -16.2368 -15.9263 -15.9263 -15.9182 -15.9182 9.0964 9.0964 9.8701 9.8701 11.0859 11.0859 11.4260 11.4260 11.7919 11.7919 12.4558 12.4558 13.0190 13.0190 13.3848 13.3848 13.9913 13.9913 14.1527 14.1527 14.5804 14.5804 14.8044 14.8044 15.7685 15.7685 16.5466 16.5466 16.7249 16.7249 16.9258 16.9258 17.6471 17.6471 17.8960 17.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1695 0.1695 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1203-0.0000 ( 5001 PWs) bands (ev): -40.2125 -40.2125 -40.1728 -40.1728 -16.9428 -16.9428 -16.8192 -16.8192 -16.3959 -16.3959 -16.2405 -16.2405 -15.9236 -15.9236 -15.9178 -15.9178 8.3808 8.3808 10.0786 10.0786 10.8048 10.8048 11.0001 11.0001 11.4833 11.4833 13.2059 13.2059 13.4620 13.4620 13.5238 13.5238 14.1596 14.1596 14.3846 14.3846 14.4679 14.4679 14.8980 14.8980 16.1661 16.1661 16.5886 16.5886 16.6946 16.6946 16.9916 16.9916 18.0121 18.0121 18.4253 18.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1203 0.1143 ( 5006 PWs) bands (ev): -40.2120 -40.2120 -40.1729 -40.1729 -16.9430 -16.9430 -16.8232 -16.8232 -16.3945 -16.3945 -16.2447 -16.2447 -15.9244 -15.9244 -15.9180 -15.9180 8.6613 8.6613 10.1000 10.1000 10.8937 10.8937 11.1966 11.1966 11.6334 11.6334 12.8074 12.8074 13.2391 13.2391 13.7009 13.7009 14.1877 14.1877 14.3883 14.3883 14.8405 14.8405 14.9197 14.9197 15.2192 15.2192 16.4848 16.4848 16.6022 16.6022 16.9679 16.9679 18.0053 18.0053 18.4389 18.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1203 0.2287 ( 5020 PWs) bands (ev): -40.2112 -40.2112 -40.1731 -40.1731 -16.9432 -16.9432 -16.8297 -16.8297 -16.3919 -16.3919 -16.2517 -16.2517 -15.9256 -15.9256 -15.9184 -15.9184 9.3389 9.3389 9.9684 9.9684 11.1577 11.1577 11.5458 11.5458 11.8789 11.8789 12.2620 12.2620 13.0569 13.0569 13.6389 13.6389 14.0674 14.0674 14.2263 14.2263 14.6330 14.6330 14.8849 14.8849 15.5109 15.5109 16.2117 16.2117 16.3526 16.3526 16.5116 16.5116 17.8153 17.8153 18.0650 18.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2407-0.0000 ( 4970 PWs) bands (ev): -40.1998 -40.1998 -40.1846 -40.1846 -16.9148 -16.9148 -16.8685 -16.8685 -16.3437 -16.3437 -16.2860 -16.2860 -15.9221 -15.9221 -15.9196 -15.9196 9.2163 9.2163 9.9050 9.9050 11.1112 11.1112 11.2145 11.2145 11.7859 11.7859 12.2748 12.2748 13.1733 13.1733 13.2181 13.2181 13.9746 13.9746 14.1306 14.1306 14.6381 14.6381 14.8977 14.8977 16.2964 16.2964 16.4276 16.4276 16.6115 16.6115 17.4042 17.4042 17.9331 17.9331 18.1561 18.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2407 0.1143 ( 4993 PWs) bands (ev): -40.1995 -40.1995 -40.1845 -40.1845 -16.9169 -16.9169 -16.8721 -16.8721 -16.3433 -16.3433 -16.2879 -16.2879 -15.9225 -15.9225 -15.9198 -15.9198 9.4222 9.4222 9.9978 9.9978 11.1519 11.1519 11.4064 11.4064 11.8703 11.8703 12.2020 12.2020 13.1021 13.1021 13.4803 13.4803 14.0551 14.0551 14.1914 14.1914 14.6927 14.6927 14.9188 14.9188 15.8530 15.8530 16.2718 16.2718 16.3021 16.3021 16.9162 16.9162 17.7256 17.7256 18.1583 18.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2933 0.2933 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2407 0.2287 ( 5009 PWs) bands (ev): -40.1990 -40.1990 -40.1844 -40.1844 -16.9203 -16.9203 -16.8778 -16.8778 -16.3425 -16.3425 -16.2909 -16.2909 -15.9231 -15.9231 -15.9201 -15.9201 9.8401 9.8401 10.0788 10.0788 11.2907 11.2907 11.5089 11.5089 12.1322 12.1322 12.5940 12.5940 13.0387 13.0387 13.5982 13.5982 14.0728 14.0728 14.2261 14.2261 14.8008 14.8008 14.9551 14.9551 15.1024 15.1024 15.5930 15.5930 16.0866 16.0866 16.1664 16.1664 17.6438 17.6438 17.8034 17.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 4991 PWs) bands (ev): -40.2088 -40.2088 -40.1600 -40.1600 -16.9520 -16.9520 -16.8016 -16.8016 -16.4114 -16.4114 -16.2165 -16.2165 -15.9822 -15.9822 -15.9770 -15.9770 8.3858 8.3858 10.5245 10.5245 10.9501 10.9501 11.1444 11.1444 11.2514 11.2514 13.1175 13.1175 13.3388 13.3388 13.6458 13.6458 13.9748 13.9748 14.5438 14.5438 14.7750 14.7750 14.9450 14.9450 15.5673 15.5673 16.4396 16.4396 17.0323 17.0323 17.2843 17.2843 17.7292 17.7292 18.4170 18.4170 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1143 ( 5004 PWs) bands (ev): -40.2082 -40.2082 -40.1602 -40.1602 -16.9510 -16.9510 -16.8051 -16.8051 -16.4094 -16.4094 -16.2215 -16.2215 -15.9829 -15.9829 -15.9771 -15.9771 8.6832 8.6832 10.5179 10.5179 11.0472 11.0472 11.3155 11.3155 11.3904 11.3904 13.0272 13.0272 13.3066 13.3066 13.5666 13.5666 13.9006 13.9006 14.1176 14.1176 14.3284 14.3284 14.5498 14.5498 16.0514 16.0514 16.7058 16.7058 16.9492 16.9492 17.2355 17.2355 17.6447 17.6447 18.5305 18.5305 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 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2287 ( 5021 PWs) bands (ev): -40.2074 -40.2074 -40.1605 -40.1605 -16.9493 -16.9493 -16.8109 -16.8109 -16.4060 -16.4060 -16.2298 -16.2298 -15.9840 -15.9840 -15.9774 -15.9774 9.4500 9.4500 10.2693 10.2693 11.3042 11.3042 11.5579 11.5579 11.8325 11.8325 12.3883 12.3883 12.9713 12.9713 13.3308 13.3308 13.5936 13.5936 13.8352 13.8352 14.1086 14.1086 14.4221 14.4221 16.4167 16.4167 16.8039 16.8039 16.9621 16.9621 17.2239 17.2239 17.5517 17.5517 18.0993 18.0993 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 0.9994 0.9994 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1203-0.0000 ( 4995 PWs) bands (ev): -40.2039 -40.2039 -40.1644 -40.1644 -16.9431 -16.9431 -16.8231 -16.8231 -16.3891 -16.3891 -16.2344 -16.2344 -15.9817 -15.9817 -15.9765 -15.9765 8.7198 8.7198 10.4956 10.4956 11.0574 11.0574 11.1420 11.1420 11.5785 11.5785 13.0326 13.0326 13.2719 13.2719 13.5066 13.5066 13.8326 13.8326 14.1491 14.1491 14.3453 14.3453 14.6194 14.6194 16.2907 16.2907 16.6605 16.6605 16.9437 16.9437 17.1530 17.1530 17.9450 17.9450 18.1560 18.1560 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 0.0518 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1203 0.1143 ( 5005 PWs) bands (ev): -40.2034 -40.2034 -40.1645 -40.1645 -16.9430 -16.9430 -16.8266 -16.8266 -16.3874 -16.3874 -16.2384 -16.2384 -15.9822 -15.9822 -15.9765 -15.9765 8.9951 8.9951 10.5194 10.5194 11.1275 11.1275 11.3308 11.3308 11.6931 11.6931 12.7204 12.7204 13.2215 13.2215 13.3687 13.3687 13.8023 13.8023 14.0314 14.0314 14.4803 14.4803 14.9304 14.9304 15.4846 15.4846 16.7917 16.7917 16.8916 16.8916 17.0378 17.0378 17.9540 17.9540 18.2449 18.2449 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 0.9997 0.9997 0.7165 0.7165 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1203 0.2287 ( 5006 PWs) bands (ev): -40.2027 -40.2027 -40.1648 -40.1648 -16.9427 -16.9427 -16.8324 -16.8324 -16.3845 -16.3845 -16.2450 -16.2450 -15.9830 -15.9830 -15.9765 -15.9765 9.6864 9.6864 10.3684 10.3684 11.3377 11.3377 11.6348 11.6348 11.9119 11.9119 12.2201 12.2201 12.9704 12.9704 13.3707 13.3707 13.7252 13.7252 14.0030 14.0030 14.2172 14.2172 14.4813 14.4813 15.9671 15.9671 16.5195 16.5195 16.7337 16.7337 16.8486 16.8486 17.9573 17.9573 18.1049 18.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2407-0.0000 ( 4975 PWs) bands (ev): -40.1913 -40.1913 -40.1762 -40.1762 -16.9150 -16.9150 -16.8701 -16.8701 -16.3377 -16.3377 -16.2801 -16.2801 -15.9795 -15.9795 -15.9770 -15.9770 9.5711 9.5711 10.3199 10.3199 11.3241 11.3241 11.3514 11.3514 11.8784 11.8784 12.2895 12.2895 13.0749 13.0749 13.1461 13.1461 13.6730 13.6730 13.7952 13.7952 14.2051 14.2051 14.4908 14.4908 16.5342 16.5342 16.7460 16.7460 17.0501 17.0501 17.4603 17.4603 17.7434 17.7434 18.1039 18.1039 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 0.0000 0.0000 k = 0.1111 0.2407 0.1143 ( 4992 PWs) bands (ev): -40.1910 -40.1910 -40.1762 -40.1762 -16.9167 -16.9167 -16.8731 -16.8731 -16.3372 -16.3372 -16.2818 -16.2818 -15.9796 -15.9796 -15.9769 -15.9769 9.7705 9.7705 10.4105 10.4105 11.3117 11.3117 11.5240 11.5240 11.9179 11.9179 12.1971 12.1971 13.0342 13.0342 13.2486 13.2486 13.7418 13.7418 13.9302 13.9302 14.2940 14.2940 14.5822 14.5822 16.0563 16.0563 16.5670 16.5670 16.7337 16.7337 16.9628 16.9628 17.8745 17.8745 18.0554 18.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2407 0.2287 ( 5003 PWs) bands (ev): -40.1906 -40.1906 -40.1761 -40.1761 -16.9194 -16.9194 -16.8782 -16.8782 -16.3362 -16.3362 -16.2846 -16.2846 -15.9798 -15.9798 -15.9768 -15.9768 10.1998 10.1998 10.4759 10.4759 11.3842 11.3842 11.5446 11.5446 12.1127 12.1127 12.4127 12.4127 12.9131 12.9131 13.2637 13.2637 13.8497 13.8497 14.1931 14.1931 14.4497 14.4497 14.6781 14.6781 15.1755 15.1755 15.8139 15.8139 16.5231 16.5231 16.6142 16.6142 17.8662 17.8662 18.0148 18.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 4979 PWs) bands (ev): -40.1866 -40.1866 -40.1386 -40.1386 -16.9583 -16.9583 -16.8243 -16.8243 -16.3927 -16.3927 -16.2015 -16.2015 -16.1205 -16.1205 -16.1175 -16.1175 9.3155 9.3155 11.3310 11.3310 11.5643 11.5643 11.5964 11.5964 11.7315 11.7315 12.4665 12.4665 12.9213 12.9213 13.3780 13.3780 13.4788 13.4788 14.0152 14.0152 14.7867 14.7867 15.1358 15.1358 15.5159 15.5159 15.9907 15.9907 17.4339 17.4339 17.6408 17.6408 17.9745 17.9745 18.1841 18.1841 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 0.0000 0.0000 k = 0.2222-0.0000 0.1143 ( 5006 PWs) bands (ev): -40.1862 -40.1862 -40.1388 -40.1388 -16.9567 -16.9567 -16.8266 -16.8266 -16.3900 -16.3900 -16.2058 -16.2058 -16.1202 -16.1202 -16.1175 -16.1175 9.5814 9.5814 11.4199 11.4199 11.5798 11.5798 11.6946 11.6946 11.8027 11.8027 12.3890 12.3890 12.9394 12.9394 13.2547 13.2547 13.4184 13.4184 13.8181 13.8181 14.1506 14.1506 14.3170 14.3170 16.2875 16.2875 16.6460 16.6460 17.3726 17.3726 17.5817 17.5817 18.0041 18.0041 18.0985 18.0985 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 0.0000 0.0000 k = 0.2222-0.0000 0.2287 ( 5008 PWs) bands (ev): -40.1855 -40.1855 -40.1393 -40.1393 -16.9539 -16.9539 -16.8304 -16.8304 -16.3854 -16.3854 -16.2129 -16.2129 -16.1197 -16.1197 -16.1177 -16.1177 10.3185 10.3185 11.2276 11.2276 11.6902 11.6902 11.8374 11.8374 12.0328 12.0328 12.2368 12.2368 12.8039 12.8039 12.9898 12.9898 13.0232 13.0232 13.4380 13.4380 13.7250 13.7250 13.8759 13.8759 16.9703 16.9703 17.2744 17.2744 17.3838 17.3838 17.4988 17.4988 18.0241 18.0241 18.1885 18.1885 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1203-0.0000 ( 4979 PWs) bands (ev): -40.1819 -40.1819 -40.1431 -40.1431 -16.9489 -16.9489 -16.8416 -16.8416 -16.3733 -16.3733 -16.2226 -16.2226 -16.1184 -16.1184 -16.1118 -16.1118 9.6134 9.6134 11.4002 11.4002 11.5797 11.5797 11.7134 11.7134 11.8834 11.8834 12.4120 12.4120 12.9565 12.9565 13.2261 13.2261 13.3902 13.3902 13.7556 13.7556 14.1350 14.1350 14.4123 14.4123 16.2217 16.2217 16.5492 16.5492 17.4025 17.4025 17.6375 17.6375 17.9745 17.9745 18.1083 18.1083 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 0.0000 0.0000 k = 0.2222 0.1203 0.1143 ( 4993 PWs) bands (ev): -40.1816 -40.1816 -40.1433 -40.1433 -16.9480 -16.9480 -16.8439 -16.8439 -16.3712 -16.3712 -16.2261 -16.2261 -16.1184 -16.1184 -16.1109 -16.1109 9.8403 9.8403 11.4554 11.4554 11.6044 11.6044 11.7817 11.7817 11.9563 11.9563 12.2898 12.2898 12.9088 12.9088 13.0842 13.0842 13.2829 13.2829 13.4955 13.4955 13.9601 13.9601 14.9823 14.9823 15.6497 15.6497 16.9433 16.9433 17.3395 17.3395 17.5979 17.5979 17.9912 17.9912 18.1215 18.1215 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 0.0534 0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1203 0.2287 ( 4994 PWs) bands (ev): -40.1810 -40.1810 -40.1436 -40.1436 -16.9465 -16.9465 -16.8476 -16.8476 -16.3675 -16.3675 -16.2317 -16.2317 -16.1182 -16.1182 -16.1098 -16.1098 10.4620 10.4620 11.2694 11.2694 11.6394 11.6394 11.8316 11.8316 12.0257 12.0257 12.1983 12.1983 12.6922 12.6922 12.9738 12.9738 13.1862 13.1862 13.5174 13.5174 13.8063 13.8063 14.2693 14.2693 16.3802 16.3802 17.0053 17.0053 17.3461 17.3461 17.5400 17.5400 18.0811 18.0811 18.2528 18.2529 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2407-0.0000 ( 5002 PWs) bands (ev): -40.1698 -40.1698 -40.1549 -40.1549 -16.9215 -16.9215 -16.8811 -16.8811 -16.3264 -16.3264 -16.2704 -16.2704 -16.1123 -16.1123 -16.1079 -16.1079 10.4347 10.4347 11.3692 11.3692 11.6549 11.6549 11.8796 11.8796 12.0318 12.0318 12.2423 12.2423 12.8863 12.8863 12.9597 12.9597 13.1451 13.1451 13.3117 13.3117 13.5594 13.5594 13.9623 13.9623 16.7704 16.7704 16.9514 16.9514 17.5016 17.5016 17.6341 17.6341 17.9280 17.9280 18.0768 18.0768 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 0.9999 0.9999 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2407 0.1143 ( 4997 PWs) bands (ev): -40.1696 -40.1696 -40.1549 -40.1549 -16.9222 -16.9222 -16.8829 -16.8829 -16.3258 -16.3258 -16.2720 -16.2720 -16.1114 -16.1114 -16.1068 -16.1068 10.5417 10.5417 11.3706 11.3706 11.6153 11.6153 11.8093 11.8093 12.0168 12.0168 12.2212 12.2212 12.7678 12.7678 12.9777 12.9777 13.1739 13.1739 13.4500 13.4500 13.8008 13.8008 14.3457 14.3457 16.2207 16.2207 16.7527 16.7527 17.3795 17.3795 17.6213 17.6213 17.9205 17.9205 18.1007 18.1007 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 0.0000 0.0000 k = 0.2222 0.2407 0.2287 ( 5002 PWs) bands (ev): -40.1693 -40.1693 -40.1550 -40.1550 -16.9232 -16.9232 -16.8860 -16.8860 -16.3248 -16.3248 -16.2746 -16.2746 -16.1100 -16.1100 -16.1051 -16.1051 10.8301 10.8301 11.2055 11.2055 11.6020 11.6020 11.6831 11.6831 12.0118 12.0118 12.2449 12.2449 12.7211 12.7211 12.9389 12.9389 13.2702 13.2702 13.5912 13.5912 14.2421 14.2421 15.0364 15.0364 15.4390 15.4390 16.2138 16.2138 17.2597 17.2597 17.5304 17.5304 18.1488 18.1488 18.3811 18.3811 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4973 PWs) bands (ev): -40.1613 -40.1613 -40.1141 -40.1141 -16.9779 -16.9779 -16.8725 -16.8725 -16.3735 -16.3735 -16.2653 -16.2653 -16.2491 -16.2491 -16.1796 -16.1796 10.5025 10.5025 11.5092 11.5092 11.7258 11.7258 11.8483 11.8483 12.1874 12.1874 12.4724 12.4724 12.8255 12.8255 13.1262 13.1262 13.6427 13.6427 14.0806 14.0806 14.8262 14.8262 15.3047 15.3047 15.4010 15.4010 15.8710 15.8710 17.0244 17.0244 17.5814 17.5814 17.7138 17.7138 18.3494 18.3494 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1143 ( 4989 PWs) bands (ev): -40.1611 -40.1611 -40.1144 -40.1144 -16.9757 -16.9757 -16.8732 -16.8732 -16.3702 -16.3702 -16.2641 -16.2641 -16.2495 -16.2495 -16.1822 -16.1822 10.6452 10.6452 11.4447 11.4447 11.6754 11.6754 11.8666 11.8666 12.1560 12.1560 12.4580 12.4580 12.7960 12.7960 13.2021 13.2021 13.5530 13.5530 13.8897 13.8897 14.3214 14.3214 14.3865 14.3865 16.0879 16.0879 16.8946 16.8946 17.0815 17.0815 17.7070 17.7070 17.7710 17.7710 18.3160 18.3160 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 0.6691 0.6691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2287 ( 4992 PWs) bands (ev): -40.1606 -40.1606 -40.1149 -40.1149 -16.9719 -16.9719 -16.8745 -16.8745 -16.3647 -16.3647 -16.2620 -16.2620 -16.2503 -16.2503 -16.1868 -16.1868 11.0001 11.0001 11.3538 11.3538 11.6255 11.6255 11.7986 11.7986 12.2476 12.2476 12.3986 12.3986 12.6899 12.6899 12.9189 12.9189 13.2553 13.2553 13.6102 13.6102 13.8379 13.8379 14.2610 14.2610 16.7740 16.7740 17.0736 17.0736 17.7240 17.7240 17.9283 17.9283 18.2498 18.2498 18.5718 18.5718 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1203-0.0000 ( 4985 PWs) bands (ev): -40.1569 -40.1569 -40.1187 -40.1187 -16.9687 -16.9687 -16.8837 -16.8837 -16.3635 -16.3635 -16.2763 -16.2763 -16.2392 -16.2392 -16.1824 -16.1824 10.6670 10.6670 11.5330 11.5330 11.7751 11.7751 11.8279 11.8279 12.1475 12.1475 12.5082 12.5082 12.7965 12.7965 13.3478 13.3478 13.4769 13.4769 13.8184 13.8184 14.2066 14.2066 14.5804 14.5804 15.8501 15.8501 16.4577 16.4577 17.1350 17.1350 17.7093 17.7093 18.0330 18.0330 18.4385 18.4385 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 0.0000 0.0000 k = 0.3333 0.1203 0.1143 ( 4986 PWs) bands (ev): -40.1566 -40.1566 -40.1189 -40.1189 -16.9670 -16.9670 -16.8844 -16.8844 -16.3615 -16.3615 -16.2764 -16.2764 -16.2385 -16.2385 -16.1829 -16.1829 10.7100 10.7100 11.3726 11.3726 11.6703 11.6703 11.8549 11.8549 12.3158 12.3158 12.4792 12.4792 12.7067 12.7067 12.9780 12.9780 13.5229 13.5229 13.7133 13.7133 14.1457 14.1457 15.0172 15.0172 15.7307 15.7307 16.8784 16.8784 17.2360 17.2360 17.7671 17.7671 18.1279 18.1279 18.4360 18.4360 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 0.8690 0.8690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1203 0.2287 ( 5001 PWs) bands (ev): -40.1563 -40.1563 -40.1193 -40.1193 -16.9642 -16.9642 -16.8857 -16.8857 -16.3582 -16.3582 -16.2766 -16.2766 -16.2370 -16.2370 -16.1839 -16.1839 10.8943 10.8943 11.1634 11.1634 11.5063 11.5063 11.8093 11.8093 12.1461 12.1461 12.3882 12.3882 12.6913 12.6913 13.0011 13.0011 13.4150 13.4150 13.8484 13.8484 14.0738 14.0738 14.5262 14.5262 16.6975 16.6975 17.2023 17.2023 17.4287 17.4287 17.9923 17.9923 18.3647 18.3647 18.7310 18.7310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2407-0.0000 ( 4992 PWs) bands (ev): -40.1451 -40.1451 -40.1305 -40.1305 -16.9439 -16.9439 -16.9116 -16.9116 -16.3374 -16.3374 -16.3034 -16.3034 -16.2166 -16.2166 -16.1942 -16.1942 11.0972 11.0972 11.4246 11.4246 11.8869 11.8869 11.9437 11.9437 12.1836 12.1836 12.5478 12.5478 12.7716 12.7716 12.9682 12.9682 13.1997 13.1997 13.4505 13.4505 13.7819 13.7819 14.1797 14.1797 16.3817 16.3817 16.7685 16.7685 17.4903 17.4903 18.0658 18.0658 18.1922 18.1922 18.3773 18.3773 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 0.0000 0.0000 k = 0.3333 0.2407 0.1143 ( 4988 PWs) bands (ev): -40.1450 -40.1450 -40.1306 -40.1306 -16.9435 -16.9435 -16.9121 -16.9121 -16.3377 -16.3377 -16.3048 -16.3048 -16.2139 -16.2139 -16.1919 -16.1919 10.9731 10.9731 11.2820 11.2820 11.5346 11.5346 11.7154 11.7154 12.3365 12.3365 12.4706 12.4706 12.7165 12.7165 12.9005 12.9005 13.4668 13.4668 13.8218 13.8218 14.0674 14.0674 14.5686 14.5686 16.2504 16.2504 16.8524 16.8524 17.5315 17.5315 18.0442 18.0442 18.3121 18.3121 18.4503 18.4503 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 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2407 0.2287 ( 4988 PWs) bands (ev): -40.1449 -40.1449 -40.1308 -40.1308 -16.9427 -16.9427 -16.9128 -16.9128 -16.3381 -16.3381 -16.3068 -16.3068 -16.2096 -16.2096 -16.1885 -16.1885 10.9019 10.9019 11.0558 11.0558 11.2624 11.2624 11.3228 11.3228 12.2696 12.2696 12.3955 12.3955 12.6784 12.6784 12.9503 12.9503 13.8826 13.8826 14.0345 14.0345 14.6010 14.6010 15.1492 15.1492 16.3230 16.3230 16.8896 16.8896 17.7185 17.7185 18.2006 18.2006 18.4249 18.4249 18.6160 18.6160 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 0.7446 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 4968 PWs) bands (ev): -40.1447 -40.1447 -40.0981 -40.0981 -17.0012 -17.0012 -16.9207 -16.9207 -16.3757 -16.3757 -16.3322 -16.3322 -16.3126 -16.3126 -16.1686 -16.1686 11.2899 11.2899 11.3259 11.3259 11.5934 11.5934 11.7865 11.7865 12.2086 12.2086 12.5229 12.5229 12.7368 12.7368 13.5627 13.5627 13.6932 13.6932 14.8461 14.8461 14.9899 14.9899 15.3632 15.3632 15.8239 15.8239 16.0895 16.0895 16.6435 16.6435 17.2083 17.2083 17.4219 17.4219 18.5313 18.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1143 ( 4984 PWs) bands (ev): -40.1446 -40.1446 -40.0984 -40.0984 -16.9987 -16.9987 -16.9203 -16.9203 -16.3738 -16.3738 -16.3287 -16.3287 -16.3126 -16.3126 -16.1709 -16.1709 11.1717 11.1717 11.3198 11.3198 11.4900 11.4900 11.8071 11.8071 12.0532 12.0532 12.3960 12.3960 12.6233 12.6233 13.4581 13.4581 14.0340 14.0340 14.2821 14.2821 14.4613 14.4613 15.6350 15.6350 16.1232 16.1232 16.7744 16.7744 17.0072 17.0072 17.4705 17.4705 17.6452 17.6452 18.5665 18.5665 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 0.9999 0.9999 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2287 ( 4978 PWs) bands (ev): -40.1442 -40.1442 -40.0990 -40.0990 -16.9945 -16.9945 -16.9199 -16.9199 -16.3707 -16.3707 -16.3222 -16.3222 -16.3128 -16.3128 -16.1749 -16.1749 10.9520 10.9520 11.2558 11.2558 11.3842 11.3842 11.8127 11.8127 11.9793 11.9793 12.2860 12.2860 12.5896 12.5896 13.1716 13.1716 13.3973 13.3973 13.9424 13.9424 15.0033 15.0033 15.8094 15.8094 16.6413 16.6413 16.9972 16.9972 17.4825 17.4825 17.7152 17.7152 18.0500 18.0500 19.3279 19.3280 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1203-0.0000 ( 4970 PWs) bands (ev): -40.1404 -40.1404 -40.1027 -40.1027 -16.9927 -16.9927 -16.9274 -16.9274 -16.3782 -16.3782 -16.3468 -16.3468 -16.2824 -16.2824 -16.1756 -16.1756 11.2068 11.2068 11.3480 11.3480 11.5663 11.5663 11.8439 11.8439 12.0648 12.0648 12.4294 12.4294 12.7194 12.7194 13.3755 13.3755 14.1034 14.1034 14.3750 14.3750 14.6702 14.6702 15.4140 15.4140 15.7615 15.7615 16.2927 16.2927 16.9532 16.9532 17.3826 17.3826 18.0673 18.0673 18.6285 18.6285 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 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1203 0.1143 ( 4975 PWs) bands (ev): -40.1403 -40.1403 -40.1030 -40.1030 -16.9906 -16.9906 -16.9271 -16.9271 -16.3776 -16.3776 -16.3455 -16.3455 -16.2797 -16.2797 -16.1763 -16.1763 11.0342 11.0342 11.2033 11.2033 11.4012 11.4012 11.7678 11.7678 12.2252 12.2252 12.3671 12.3671 12.6715 12.6715 12.9582 12.9582 13.7706 13.7706 14.7925 14.7925 15.0086 15.0086 15.4974 15.4974 15.9668 15.9668 16.8081 16.8081 17.1486 17.1486 17.5411 17.5411 18.3185 18.3185 18.6750 18.6751 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1203 0.2287 ( 4991 PWs) bands (ev): -40.1400 -40.1400 -40.1034 -40.1034 -16.9871 -16.9871 -16.9267 -16.9267 -16.3766 -16.3766 -16.3436 -16.3436 -16.2750 -16.2750 -16.1778 -16.1778 10.8198 10.8198 10.9891 10.9891 11.2253 11.2253 11.7345 11.7345 12.0010 12.0010 12.1211 12.1211 12.6521 12.6521 13.0654 13.0654 13.6005 13.6005 14.3808 14.3808 15.5105 15.5105 15.9369 15.9369 16.9019 16.9019 17.1841 17.1841 17.3737 17.3737 17.8212 17.8212 18.2706 18.2706 19.2107 19.2107 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 0.5425 0.5425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2407-0.0000 ( 4986 PWs) bands (ev): -40.1290 -40.1290 -40.1146 -40.1146 -16.9711 -16.9711 -16.9462 -16.9462 -16.3752 -16.3752 -16.3624 -16.3624 -16.2371 -16.2371 -16.1984 -16.1984 11.0969 11.0969 11.1893 11.1893 11.7273 11.7273 11.9032 11.9032 12.0952 12.0952 12.3591 12.3591 12.7874 12.7874 13.0405 13.0405 13.4465 13.4465 13.7603 13.7603 15.2141 15.2141 15.4770 15.4770 16.2165 16.2165 16.5386 16.5386 17.4050 17.4050 17.8151 17.8151 18.0282 18.0282 18.4136 18.4136 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 0.0000 0.0000 k = 0.4444 0.2407 0.1143 ( 4982 PWs) bands (ev): -40.1290 -40.1290 -40.1147 -40.1147 -16.9700 -16.9700 -16.9457 -16.9457 -16.3758 -16.3758 -16.3625 -16.3625 -16.2336 -16.2336 -16.1963 -16.1963 10.8948 10.8948 11.0478 11.0478 11.3767 11.3767 11.6291 11.6291 12.1104 12.1104 12.2588 12.2588 12.6464 12.6464 12.9439 12.9439 13.7011 13.7011 14.4942 14.4942 15.5955 15.5955 15.7654 15.7654 16.3737 16.3737 16.9357 16.9357 17.4558 17.4558 17.8990 17.8990 18.1724 18.1724 18.5160 18.5160 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 0.0899 0.0899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2407 0.2287 ( 4969 PWs) bands (ev): -40.1289 -40.1289 -40.1150 -40.1150 -16.9682 -16.9682 -16.9451 -16.9451 -16.3765 -16.3765 -16.3629 -16.3629 -16.2278 -16.2278 -16.1931 -16.1931 10.6493 10.6493 10.8035 10.8035 11.0361 11.0361 11.2899 11.2899 11.9939 11.9939 12.1070 12.1070 12.5079 12.5079 12.8429 12.8429 14.4334 14.4334 14.9687 14.9687 16.1471 16.1471 16.2951 16.2951 16.9651 16.9651 17.5719 17.5719 17.6929 17.6929 18.0642 18.0642 18.2943 18.2943 18.6693 18.6693 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 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9042 ev ! total energy = -361.33937603 Ry Harris-Foulkes estimate = -361.33937604 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.29382655 Ry hartree contribution = 54.88141886 Ry xc contribution = -76.20671272 Ry ewald contribution = -296.71995057 Ry smearing contrib. (-TS) = -0.00030505 Ry convergence has been achieved in 11 iterations Writing output data file TiPt.save init_run : 1.32s CPU 1.41s WALL ( 1 calls) electrons : 73.97s CPU 75.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.21s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 66.57s CPU 67.71s WALL ( 11 calls) sum_band : 6.69s CPU 6.78s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 12 calls) newd : 0.66s CPU 0.68s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 1035 calls) cegterg : 63.62s CPU 64.68s WALL ( 495 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.06s WALL ( 495 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 35.61s CPU 36.32s WALL ( 3247 calls) s_psi : 1.52s CPU 1.68s WALL ( 3247 calls) g_psi : 0.08s CPU 0.11s WALL ( 2707 calls) cdiaghg : 20.18s CPU 20.18s WALL ( 3202 calls) cegterg:over : 2.43s CPU 2.45s WALL ( 2707 calls) cegterg:upda : 2.20s CPU 2.26s WALL ( 2707 calls) cegterg:last : 0.83s CPU 0.91s WALL ( 622 calls) cdiaghg:chol : 1.25s CPU 1.17s WALL ( 3202 calls) cdiaghg:inve : 0.73s CPU 0.74s WALL ( 3202 calls) cdiaghg:para : 1.15s CPU 1.19s WALL ( 6404 calls) Called by h_psi: h_psi:vloc : 30.10s CPU 30.84s WALL ( 3247 calls) h_psi:vnl : 5.35s CPU 5.36s WALL ( 3247 calls) add_vuspsi : 2.83s CPU 2.82s WALL ( 3247 calls) General routines calbec : 3.08s CPU 3.12s WALL ( 3742 calls) fft : 0.08s CPU 0.09s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 32.52s CPU 33.34s WALL ( 407556 calls) interpolate : 0.03s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 11.68s CPU 12.38s WALL ( 408004 calls) PWSCF : 1m18.49s CPU 1m21.09s WALL This run was terminated on: 21: 9: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=