Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:25 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 75 44 12 2601 1159 177 Max 76 45 13 2606 1184 180 Sum 2713 1597 451 93729 42087 6423 bravais-lattice index = 14 lattice parameter (alat) = 8.5158 a.u. unit-cell volume = 436.6850 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 8.515845 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Mn 15.00 54.93800 Mn( 1.00) Pd 18.00 106.42000 Pd( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 93729 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42087 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 304, 76) NL pseudopotentials 0.32 Mb ( 152, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 304, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.99578, renormalised to 64.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 14.7 secs total energy = -861.86920950 Ry Harris-Foulkes estimate = -864.27361549 Ry estimated scf accuracy < 2.78245111 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.0 secs total energy = -861.52195138 Ry Harris-Foulkes estimate = -872.75961123 Ry estimated scf accuracy < 46.17095934 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 2.7 total cpu time spent up to now is 34.5 secs total energy = -863.96904523 Ry Harris-Foulkes estimate = -864.10626130 Ry estimated scf accuracy < 2.42499022 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 41.3 secs total energy = -863.92537573 Ry Harris-Foulkes estimate = -864.00050227 Ry estimated scf accuracy < 0.74129740 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 48.1 secs total energy = -863.95863100 Ry Harris-Foulkes estimate = -863.96007222 Ry estimated scf accuracy < 0.00636069 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 3.7 total cpu time spent up to now is 57.9 secs total energy = -863.95790344 Ry Harris-Foulkes estimate = -863.96035570 Ry estimated scf accuracy < 0.01237020 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 2.0 total cpu time spent up to now is 65.3 secs total energy = -863.95907229 Ry Harris-Foulkes estimate = -863.96027834 Ry estimated scf accuracy < 0.00994858 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 72.1 secs total energy = -863.95966473 Ry Harris-Foulkes estimate = -863.95968122 Ry estimated scf accuracy < 0.00005191 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 3.2 total cpu time spent up to now is 81.0 secs total energy = -863.95967128 Ry Harris-Foulkes estimate = -863.95967849 Ry estimated scf accuracy < 0.00009535 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.8 secs total energy = -863.95966802 Ry Harris-Foulkes estimate = -863.95967353 Ry estimated scf accuracy < 0.00003224 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 1.8 total cpu time spent up to now is 95.0 secs total energy = -863.95967109 Ry Harris-Foulkes estimate = -863.95967246 Ry estimated scf accuracy < 0.00001135 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 101.8 secs total energy = -863.95967176 Ry Harris-Foulkes estimate = -863.95967176 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.8 total cpu time spent up to now is 113.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -67.6013 -67.6013 -67.5946 -67.5946 -61.6553 -61.6553 -36.4358 -36.4358 -36.4091 -36.4091 -31.9741 -31.9741 -31.9741 -31.9741 -31.9373 -31.9373 -31.9373 -31.9373 -31.4301 -31.4301 -30.2239 -30.2239 -30.2239 -30.2239 2.0948 2.0948 2.0948 2.0948 2.9101 2.9101 2.9469 2.9469 2.9469 2.9469 8.0111 8.0111 12.4035 12.4035 12.4035 12.4035 12.5077 12.5077 12.8039 12.8039 12.8039 12.8039 14.4002 14.4002 14.4002 14.4002 14.6135 14.6135 15.5348 15.5348 15.5348 15.5348 16.2923 16.2923 16.2923 16.2923 16.3422 16.3422 16.9686 16.9686 16.9686 16.9686 20.6807 20.6807 21.9079 21.9079 22.4562 22.4562 22.4562 22.4562 22.7929 22.7929 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5252 PWs) bands (ev): -67.6010 -67.6010 -67.5949 -67.5949 -61.6594 -61.6594 -36.4346 -36.4346 -36.4106 -36.4106 -31.9738 -31.9738 -31.9724 -31.9724 -31.9393 -31.9393 -31.9390 -31.9390 -31.4289 -31.4289 -30.2245 -30.2245 -30.2238 -30.2238 2.0954 2.0954 2.0956 2.0956 2.9105 2.9105 2.9473 2.9473 2.9506 2.9506 8.2555 8.2555 12.3406 12.3406 12.4499 12.4499 12.5284 12.5284 12.9181 12.9181 12.9322 12.9322 14.3332 14.3332 14.3740 14.3740 14.5804 14.5804 15.2680 15.2680 15.2864 15.2864 15.8278 15.8278 16.4193 16.4193 16.4431 16.4431 16.9149 16.9149 16.9215 16.9215 20.0615 20.0615 21.2621 21.2621 21.7261 21.7261 21.9828 21.9828 22.7872 22.7872 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0013 0.0013 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 ( 5279 PWs) bands (ev): -67.6000 -67.6000 -67.5958 -67.5958 -61.6623 -61.6623 -36.4311 -36.4311 -36.4144 -36.4144 -31.9712 -31.9712 -31.9678 -31.9678 -31.9446 -31.9446 -31.9443 -31.9443 -31.4258 -31.4258 -30.2257 -30.2257 -30.2234 -30.2234 2.0968 2.0968 2.0976 2.0976 2.9113 2.9113 2.9482 2.9482 2.9589 2.9589 8.9408 8.9408 12.1405 12.1405 12.6154 12.6154 12.7043 12.7043 13.1846 13.1846 13.2148 13.2148 14.1440 14.1440 14.1961 14.1961 14.4251 14.4251 14.7155 14.7155 14.8257 14.8257 14.9374 14.9374 16.5168 16.5168 16.5372 16.5372 16.8793 16.8793 16.8837 16.8837 18.3951 18.3951 21.0820 21.0820 21.4150 21.4150 21.5759 21.5759 22.4064 22.4064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0274 0.0274 0.0201 0.0201 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 ( 5276 PWs) bands (ev): -67.5987 -67.5987 -67.5972 -67.5972 -61.6621 -61.6621 -36.4258 -36.4258 -36.4198 -36.4198 -31.9652 -31.9652 -31.9609 -31.9609 -31.9524 -31.9524 -31.9519 -31.9519 -31.4233 -31.4233 -30.2265 -30.2265 -30.2230 -30.2230 2.0977 2.0977 2.0992 2.0992 2.9120 2.9120 2.9490 2.9490 2.9656 2.9656 9.8137 9.8137 11.7326 11.7326 12.8300 12.8300 12.9790 12.9790 13.4680 13.4680 13.4915 13.4915 13.8117 13.8117 13.8788 13.8788 14.0071 14.0071 14.1956 14.1956 14.4389 14.4389 14.7432 14.7432 16.4875 16.4875 16.5275 16.5275 16.9091 16.9091 16.9299 16.9299 17.3180 17.3180 21.0927 21.0927 21.3680 21.3680 21.5476 21.5476 21.9634 21.9634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5252 PWs) bands (ev): -67.6010 -67.6010 -67.5949 -67.5949 -61.6594 -61.6594 -36.4346 -36.4346 -36.4106 -36.4106 -31.9738 -31.9738 -31.9724 -31.9724 -31.9393 -31.9393 -31.9390 -31.9390 -31.4289 -31.4289 -30.2245 -30.2245 -30.2238 -30.2238 2.0954 2.0954 2.0957 2.0957 2.9105 2.9105 2.9473 2.9473 2.9506 2.9506 8.2555 8.2555 12.3406 12.3406 12.4499 12.4499 12.5284 12.5284 12.9181 12.9181 12.9322 12.9322 14.3332 14.3332 14.3740 14.3740 14.5804 14.5804 15.2680 15.2680 15.2864 15.2864 15.8278 15.8278 16.4193 16.4193 16.4431 16.4431 16.9149 16.9149 16.9215 16.9215 20.0615 20.0615 21.2621 21.2621 21.7261 21.7261 21.9828 21.9828 22.7872 22.7872 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0013 0.0013 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 ( 5249 PWs) bands (ev): -67.6009 -67.6009 -67.5950 -67.5950 -61.6592 -61.6592 -36.4343 -36.4343 -36.4109 -36.4109 -31.9771 -31.9771 -31.9689 -31.9689 -31.9428 -31.9428 -31.9362 -31.9362 -31.4284 -31.4284 -30.2243 -30.2243 -30.2241 -30.2241 2.0947 2.0947 2.0966 2.0966 2.9104 2.9104 2.9484 2.9484 2.9506 2.9506 8.3357 8.3357 12.1427 12.1427 12.5857 12.5857 12.6653 12.6653 12.8659 12.8659 12.9933 12.9933 14.3314 14.3314 14.3431 14.3431 14.5371 14.5371 15.0197 15.0197 15.5244 15.5244 16.0651 16.0651 16.0909 16.0909 16.4679 16.4679 16.8690 16.8690 16.9211 16.9211 20.2036 20.2036 20.7929 20.7929 20.8091 20.8091 21.9238 21.9238 22.2041 22.2041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0567 0.0567 0.0013 0.0013 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 ( 5260 PWs) bands (ev): -67.6002 -67.6002 -67.5957 -67.5957 -61.6605 -61.6605 -36.4318 -36.4318 -36.4136 -36.4136 -31.9781 -31.9781 -31.9632 -31.9632 -31.9491 -31.9491 -31.9372 -31.9372 -31.4260 -31.4260 -30.2252 -30.2252 -30.2237 -30.2237 2.0953 2.0953 2.0982 2.0982 2.9106 2.9106 2.9490 2.9490 2.9568 2.9568 8.8704 8.8704 11.9708 11.9708 12.7559 12.7559 12.8321 12.8321 13.0457 13.0457 13.2140 13.2140 14.0593 14.0593 14.2443 14.2443 14.4064 14.4064 14.7164 14.7164 15.1462 15.1462 15.4655 15.4655 16.1820 16.1820 16.6322 16.6322 16.7942 16.7942 16.8707 16.8707 18.8914 18.8914 19.9168 19.9168 20.0255 20.0255 21.5691 21.5691 22.9479 22.9479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.0505 0.0505 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 ( 5285 PWs) bands (ev): -67.5991 -67.5991 -67.5968 -67.5968 -61.6629 -61.6629 -36.4275 -36.4275 -36.4182 -36.4182 -31.9745 -31.9745 -31.9586 -31.9586 -31.9549 -31.9549 -31.9424 -31.9424 -31.4233 -31.4233 -30.2261 -30.2261 -30.2234 -30.2234 2.0966 2.0966 2.0991 2.0991 2.9114 2.9114 2.9497 2.9497 2.9629 2.9629 9.6901 9.6901 11.8578 11.8578 12.8442 12.8442 13.0345 13.0345 13.2965 13.2965 13.4251 13.4251 13.7118 13.7118 14.0335 14.0335 14.2285 14.2285 14.3146 14.3146 14.5702 14.5702 14.9436 14.9436 16.3716 16.3716 16.5853 16.5853 16.8306 16.8306 16.8700 16.8700 17.5155 17.5155 19.4836 19.4836 19.7508 19.7508 21.3914 21.3914 23.4359 23.4359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5285 PWs) bands (ev): -67.5981 -67.5981 -67.5977 -67.5977 -61.6630 -61.6630 -36.4237 -36.4237 -36.4220 -36.4220 -31.9694 -31.9694 -31.9637 -31.9637 -31.9505 -31.9505 -31.9478 -31.9478 -31.4225 -31.4225 -30.2263 -30.2263 -30.2233 -30.2233 2.0975 2.0975 2.0990 2.0990 2.9119 2.9119 2.9500 2.9500 2.9646 2.9646 10.0824 10.0824 11.7907 11.7907 12.8357 12.8357 13.0504 13.0504 13.2728 13.2728 13.5810 13.5810 13.7218 13.7218 13.8819 13.8819 14.0304 14.0304 14.1925 14.1925 14.4465 14.4465 14.7944 14.7944 16.4257 16.4257 16.5170 16.5170 16.8366 16.8366 16.9373 16.9373 17.1486 17.1486 19.2382 19.2382 20.0157 20.0157 21.3329 21.3329 23.3037 23.3037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3953 0.3953 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5273 PWs) bands (ev): -67.5994 -67.5994 -67.5964 -67.5964 -61.6618 -61.6618 -36.4288 -36.4288 -36.4168 -36.4168 -31.9739 -31.9739 -31.9599 -31.9599 -31.9543 -31.9543 -31.9415 -31.9415 -31.4241 -31.4241 -30.2258 -30.2258 -30.2235 -30.2235 2.0968 2.0968 2.0986 2.0986 2.9116 2.9116 2.9498 2.9498 2.9608 2.9608 9.4056 9.4056 12.0221 12.0221 12.7235 12.7235 12.9530 12.9530 13.1840 13.1840 13.4671 13.4671 13.9250 13.9250 13.9855 13.9855 14.2070 14.2070 14.3985 14.3985 14.5706 14.5706 15.1865 15.1865 16.2125 16.2125 16.6793 16.6793 16.8206 16.8206 16.9254 16.9254 17.9334 17.9334 19.2710 19.2710 20.7069 20.7069 21.3827 21.3827 23.1961 23.1961 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6794 0.6794 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5272 PWs) bands (ev): -67.6005 -67.6005 -67.5954 -67.5954 -61.6616 -61.6616 -36.4327 -36.4327 -36.4127 -36.4127 -31.9755 -31.9755 -31.9672 -31.9672 -31.9454 -31.9454 -31.9384 -31.9384 -31.4270 -31.4270 -30.2251 -30.2251 -30.2237 -30.2237 2.0957 2.0957 2.0973 2.0973 2.9109 2.9109 2.9486 2.9486 2.9547 2.9547 8.6464 8.6464 12.1712 12.1712 12.5061 12.5061 12.7886 12.7886 12.9676 12.9676 13.1559 13.1559 14.2038 14.2038 14.2839 14.2839 14.5291 14.5291 14.8785 14.8785 14.9076 14.9076 15.7992 15.7992 15.9800 15.9800 16.7456 16.7456 16.8466 16.8466 16.8582 16.8582 19.4882 19.4882 19.7226 19.7226 21.5286 21.5286 21.5869 21.5869 22.9579 22.9579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.2377 0.2377 0.1177 0.1177 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 ( 5279 PWs) bands (ev): -67.6000 -67.6000 -67.5958 -67.5958 -61.6623 -61.6623 -36.4311 -36.4311 -36.4144 -36.4144 -31.9712 -31.9712 -31.9678 -31.9678 -31.9446 -31.9446 -31.9443 -31.9443 -31.4258 -31.4258 -30.2257 -30.2257 -30.2234 -30.2234 2.0968 2.0968 2.0976 2.0976 2.9113 2.9113 2.9482 2.9482 2.9589 2.9589 8.9408 8.9408 12.1405 12.1405 12.6154 12.6154 12.7043 12.7043 13.1846 13.1846 13.2148 13.2148 14.1440 14.1440 14.1961 14.1961 14.4251 14.4251 14.7155 14.7155 14.8257 14.8257 14.9374 14.9374 16.5168 16.5168 16.5372 16.5372 16.8793 16.8793 16.8837 16.8837 18.3951 18.3951 21.0820 21.0820 21.4150 21.4150 21.5759 21.5759 22.4064 22.4064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0274 0.0274 0.0201 0.0201 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 ( 5260 PWs) bands (ev): -67.6002 -67.6002 -67.5957 -67.5957 -61.6605 -61.6605 -36.4318 -36.4318 -36.4136 -36.4136 -31.9781 -31.9781 -31.9632 -31.9632 -31.9491 -31.9491 -31.9372 -31.9372 -31.4260 -31.4260 -30.2252 -30.2252 -30.2237 -30.2237 2.0953 2.0953 2.0982 2.0982 2.9106 2.9106 2.9490 2.9490 2.9568 2.9568 8.8704 8.8704 11.9708 11.9708 12.7559 12.7559 12.8321 12.8321 13.0457 13.0457 13.2140 13.2140 14.0593 14.0593 14.2443 14.2443 14.4064 14.4064 14.7164 14.7164 15.1462 15.1462 15.4655 15.4655 16.1820 16.1820 16.6322 16.6322 16.7942 16.7942 16.8707 16.8707 18.8914 18.8914 19.9168 19.9168 20.0255 20.0255 21.5691 21.5691 22.9479 22.9479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.0505 0.0505 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 ( 5289 PWs) bands (ev): -67.5999 -67.5999 -67.5959 -67.5959 -61.6631 -61.6631 -36.4309 -36.4309 -36.4148 -36.4148 -31.9838 -31.9838 -31.9570 -31.9570 -31.9548 -31.9548 -31.9336 -31.9336 -31.4246 -31.4246 -30.2250 -30.2250 -30.2243 -30.2243 2.0939 2.0939 2.0991 2.0991 2.9094 2.9094 2.9482 2.9482 2.9604 2.9604 9.2245 9.2245 11.6948 11.6948 13.0092 13.0092 13.0637 13.0637 13.1568 13.1568 13.2535 13.2535 13.7310 13.7310 14.1782 14.1782 14.3154 14.3154 14.7976 14.7976 15.5041 15.5041 15.7836 15.7836 15.7943 15.7943 16.4727 16.4727 16.6316 16.6316 16.8325 16.8325 18.5223 18.5223 18.8595 18.8595 18.8938 18.8938 21.1335 21.1335 21.7566 21.7566 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4692 0.4692 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 ( 5270 PWs) bands (ev): -67.5992 -67.5992 -67.5966 -67.5966 -61.6616 -61.6616 -36.4282 -36.4282 -36.4175 -36.4175 -31.9840 -31.9840 -31.9614 -31.9614 -31.9507 -31.9507 -31.9348 -31.9348 -31.4225 -31.4225 -30.2255 -30.2255 -30.2242 -30.2242 2.0942 2.0942 2.0993 2.0993 2.9092 2.9092 2.9478 2.9478 2.9646 2.9646 9.8622 9.8622 11.6605 11.6605 13.0886 13.0886 13.1353 13.1353 13.2491 13.2491 13.4192 13.4192 13.6118 13.6118 14.0414 14.0414 14.2506 14.2506 14.6565 14.6565 14.9956 14.9956 15.3886 15.3886 16.1492 16.1492 16.5335 16.5335 16.6524 16.6524 16.7588 16.7588 17.6355 17.6355 17.8504 17.8504 18.2726 18.2726 21.2733 21.2733 22.5314 22.5314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5280 PWs) bands (ev): -67.5983 -67.5983 -67.5975 -67.5975 -61.6626 -61.6626 -36.4245 -36.4245 -36.4212 -36.4212 -31.9788 -31.9788 -31.9674 -31.9674 -31.9452 -31.9452 -31.9408 -31.9408 -31.4214 -31.4214 -30.2258 -30.2258 -30.2241 -30.2241 2.0960 2.0960 2.0987 2.0987 2.9106 2.9106 2.9494 2.9494 2.9644 2.9644 10.3024 10.3024 12.0223 12.0223 12.7017 12.7017 12.9895 12.9895 13.2921 13.2921 13.4747 13.4747 13.8526 13.8526 13.9982 13.9982 14.2630 14.2630 14.3999 14.3999 14.5868 14.5868 14.8052 14.8052 16.3541 16.3541 16.4213 16.4213 16.6988 16.6988 16.9604 16.9604 17.0788 17.0788 17.6020 17.6020 18.3746 18.3746 21.2924 21.2924 24.5960 24.5960 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 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5270 PWs) bands (ev): -67.5985 -67.5985 -67.5973 -67.5973 -61.6617 -61.6617 -36.4253 -36.4253 -36.4204 -36.4204 -31.9747 -31.9747 -31.9653 -31.9653 -31.9497 -31.9497 -31.9417 -31.9417 -31.4221 -31.4221 -30.2258 -30.2258 -30.2238 -30.2238 2.0971 2.0971 2.0984 2.0984 2.9116 2.9116 2.9511 2.9511 2.9618 2.9618 10.0340 10.0340 12.1732 12.1732 12.8026 12.8026 12.9891 12.9891 13.0418 13.0418 13.6026 13.6026 13.7683 13.7683 13.9924 13.9924 14.0012 14.0012 14.2468 14.2468 14.4769 14.4769 15.1614 15.1614 16.1589 16.1589 16.5684 16.5684 16.7497 16.7497 17.0162 17.0162 17.5360 17.5360 17.7317 17.7317 19.3264 19.3264 21.3128 21.3128 24.7879 24.7879 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 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 0.3299-0.2916 ( 5273 PWs) bands (ev): -67.5994 -67.5994 -67.5964 -67.5964 -61.6618 -61.6618 -36.4288 -36.4288 -36.4168 -36.4168 -31.9739 -31.9739 -31.9599 -31.9599 -31.9543 -31.9543 -31.9415 -31.9415 -31.4241 -31.4241 -30.2258 -30.2258 -30.2235 -30.2235 2.0968 2.0968 2.0986 2.0986 2.9116 2.9116 2.9498 2.9498 2.9608 2.9608 9.4056 9.4056 12.0221 12.0221 12.7235 12.7235 12.9530 12.9530 13.1840 13.1840 13.4671 13.4671 13.9250 13.9250 13.9855 13.9855 14.2070 14.2070 14.3985 14.3985 14.5706 14.5706 15.1865 15.1865 16.2125 16.2125 16.6793 16.6793 16.8206 16.8206 16.9254 16.9254 17.9334 17.9334 19.2710 19.2710 20.7069 20.7069 21.3827 21.3827 23.1961 23.1961 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6794 0.6794 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5276 PWs) bands (ev): -67.5987 -67.5987 -67.5972 -67.5972 -61.6621 -61.6621 -36.4258 -36.4258 -36.4198 -36.4198 -31.9652 -31.9652 -31.9609 -31.9609 -31.9524 -31.9524 -31.9519 -31.9519 -31.4233 -31.4233 -30.2265 -30.2265 -30.2230 -30.2230 2.0977 2.0977 2.0992 2.0992 2.9120 2.9120 2.9490 2.9490 2.9656 2.9656 9.8137 9.8137 11.7326 11.7326 12.8300 12.8300 12.9790 12.9790 13.4680 13.4680 13.4915 13.4915 13.8117 13.8117 13.8788 13.8788 14.0071 14.0071 14.1956 14.1956 14.4389 14.4389 14.7432 14.7432 16.4875 16.4875 16.5275 16.5275 16.9091 16.9091 16.9299 16.9299 17.3180 17.3180 21.0927 21.0927 21.3680 21.3680 21.5476 21.5476 21.9634 21.9634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5285 PWs) bands (ev): -67.5991 -67.5991 -67.5968 -67.5968 -61.6629 -61.6629 -36.4275 -36.4275 -36.4182 -36.4182 -31.9745 -31.9745 -31.9586 -31.9586 -31.9549 -31.9549 -31.9424 -31.9424 -31.4233 -31.4233 -30.2261 -30.2261 -30.2234 -30.2234 2.0966 2.0966 2.0991 2.0991 2.9114 2.9114 2.9497 2.9497 2.9629 2.9629 9.6901 9.6901 11.8578 11.8578 12.8442 12.8442 13.0345 13.0345 13.2965 13.2965 13.4251 13.4251 13.7118 13.7118 14.0335 14.0335 14.2285 14.2285 14.3146 14.3146 14.5702 14.5702 14.9436 14.9436 16.3716 16.3716 16.5853 16.5853 16.8306 16.8306 16.8700 16.8700 17.5155 17.5155 19.4836 19.4836 19.7508 19.7508 21.3914 21.3914 23.4359 23.4359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5270 PWs) bands (ev): -67.5992 -67.5992 -67.5966 -67.5966 -61.6616 -61.6616 -36.4282 -36.4282 -36.4175 -36.4175 -31.9840 -31.9840 -31.9614 -31.9614 -31.9507 -31.9507 -31.9348 -31.9348 -31.4225 -31.4225 -30.2255 -30.2255 -30.2241 -30.2241 2.0942 2.0942 2.0993 2.0993 2.9092 2.9092 2.9478 2.9478 2.9646 2.9646 9.8622 9.8622 11.6605 11.6605 13.0886 13.0886 13.1353 13.1353 13.2491 13.2491 13.4192 13.4192 13.6118 13.6118 14.0414 14.0414 14.2506 14.2506 14.6565 14.6565 14.9956 14.9956 15.3886 15.3886 16.1492 16.1492 16.5335 16.5335 16.6524 16.6524 16.7588 16.7588 17.6355 17.6355 17.8504 17.8504 18.2726 18.2726 21.2733 21.2733 22.5314 22.5314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5294 PWs) bands (ev): -67.5991 -67.5991 -67.5967 -67.5967 -61.6637 -61.6637 -36.4280 -36.4280 -36.4178 -36.4178 -31.9889 -31.9889 -31.9644 -31.9644 -31.9472 -31.9472 -31.9316 -31.9316 -31.4215 -31.4215 -30.2255 -30.2255 -30.2245 -30.2245 2.0926 2.0926 2.0993 2.0993 2.9075 2.9075 2.9445 2.9445 2.9692 2.9692 10.2108 10.2108 11.5609 11.5609 13.0902 13.0902 13.1507 13.1507 13.1564 13.1564 13.6637 13.6637 13.6727 13.6727 13.9669 13.9669 14.0749 14.0749 14.8283 14.8283 15.4924 15.4924 15.9198 15.9198 15.9216 15.9216 16.3778 16.3778 16.4444 16.4444 16.5119 16.5119 17.2136 17.2136 17.3754 17.3754 17.3886 17.3886 21.0383 21.0383 21.6328 21.6328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.6999 ( 5284 PWs) bands (ev): -67.5988 -67.5988 -67.5970 -67.5970 -61.6629 -61.6629 -36.4267 -36.4267 -36.4192 -36.4192 -31.9867 -31.9867 -31.9668 -31.9668 -31.9452 -31.9452 -31.9338 -31.9338 -31.4210 -31.4210 -30.2255 -30.2255 -30.2245 -30.2245 2.0935 2.0935 2.0990 2.0990 2.9083 2.9083 2.9454 2.9454 2.9686 2.9686 10.3964 10.3964 11.7747 11.7747 12.8897 12.8897 12.9602 12.9602 13.2255 13.2255 13.7338 13.7338 13.8403 13.8403 13.9401 13.9401 14.2020 14.2020 14.7755 14.7755 14.9434 14.9434 15.3446 15.3446 16.2177 16.2177 16.3720 16.3720 16.5041 16.5041 16.9924 16.9924 17.0592 17.0592 17.0884 17.0884 17.1377 17.1377 21.2439 21.2439 22.4101 22.4101 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 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.5249 ( 5280 PWs) bands (ev): -67.5983 -67.5983 -67.5975 -67.5975 -61.6626 -61.6626 -36.4245 -36.4245 -36.4212 -36.4212 -31.9788 -31.9788 -31.9674 -31.9674 -31.9452 -31.9452 -31.9408 -31.9408 -31.4214 -31.4214 -30.2258 -30.2258 -30.2241 -30.2241 2.0960 2.0960 2.0987 2.0987 2.9106 2.9106 2.9494 2.9494 2.9644 2.9644 10.3024 10.3024 12.0223 12.0223 12.7017 12.7017 12.9895 12.9895 13.2921 13.2921 13.4747 13.4747 13.8526 13.8526 13.9982 13.9982 14.2630 14.2630 14.3999 14.3999 14.5868 14.5868 14.8052 14.8052 16.3541 16.3541 16.4213 16.4213 16.6988 16.6988 16.9604 16.9604 17.0788 17.0788 17.6020 17.6020 18.3746 18.3746 21.2924 21.2924 24.5960 24.5960 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 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5285 PWs) bands (ev): -67.5981 -67.5981 -67.5977 -67.5977 -61.6630 -61.6630 -36.4237 -36.4237 -36.4220 -36.4220 -31.9694 -31.9694 -31.9637 -31.9637 -31.9505 -31.9505 -31.9478 -31.9478 -31.4225 -31.4225 -30.2263 -30.2263 -30.2233 -30.2233 2.0975 2.0975 2.0990 2.0990 2.9119 2.9119 2.9500 2.9500 2.9646 2.9646 10.0824 10.0824 11.7907 11.7907 12.8357 12.8357 13.0504 13.0504 13.2728 13.2728 13.5810 13.5810 13.7218 13.7218 13.8819 13.8819 14.0304 14.0304 14.1925 14.1925 14.4465 14.4465 14.7944 14.7944 16.4257 16.4257 16.5170 16.5170 16.8366 16.8366 16.9373 16.9373 17.1486 17.1486 19.2382 19.2382 20.0157 20.0157 21.3329 21.3329 23.3037 23.3037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3953 0.3953 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5260 PWs) bands (ev): -67.6002 -67.6002 -67.5957 -67.5957 -61.6605 -61.6605 -36.4318 -36.4318 -36.4136 -36.4136 -31.9781 -31.9781 -31.9632 -31.9632 -31.9491 -31.9491 -31.9372 -31.9372 -31.4260 -31.4260 -30.2252 -30.2252 -30.2237 -30.2237 2.0953 2.0953 2.0982 2.0982 2.9106 2.9106 2.9490 2.9490 2.9568 2.9568 8.8704 8.8704 11.9708 11.9708 12.7559 12.7559 12.8321 12.8321 13.0457 13.0457 13.2140 13.2140 14.0593 14.0593 14.2443 14.2443 14.4064 14.4064 14.7164 14.7164 15.1462 15.1462 15.4655 15.4655 16.1820 16.1820 16.6322 16.6322 16.7942 16.7942 16.8707 16.8707 18.8914 18.8914 19.9168 19.9168 20.0255 20.0255 21.5691 21.5691 22.9479 22.9479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.0505 0.0505 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 ( 5272 PWs) bands (ev): -67.6005 -67.6005 -67.5954 -67.5954 -61.6616 -61.6616 -36.4327 -36.4327 -36.4127 -36.4127 -31.9755 -31.9755 -31.9672 -31.9672 -31.9454 -31.9454 -31.9384 -31.9384 -31.4270 -31.4270 -30.2251 -30.2251 -30.2237 -30.2237 2.0957 2.0957 2.0973 2.0973 2.9109 2.9109 2.9486 2.9486 2.9547 2.9547 8.6464 8.6464 12.1712 12.1712 12.5061 12.5061 12.7886 12.7886 12.9676 12.9676 13.1559 13.1559 14.2038 14.2038 14.2839 14.2839 14.5291 14.5291 14.8785 14.8785 14.9076 14.9076 15.7992 15.7992 15.9800 15.9800 16.7456 16.7456 16.8466 16.8466 16.8582 16.8582 19.4882 19.4882 19.7226 19.7226 21.5286 21.5286 21.5869 21.5869 22.9579 22.9579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.2377 0.2377 0.1177 0.1177 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 ( 5275 PWs) bands (ev): -67.5995 -67.5995 -67.5964 -67.5964 -61.6620 -61.6620 -36.4291 -36.4291 -36.4165 -36.4165 -31.9794 -31.9794 -31.9571 -31.9571 -31.9559 -31.9559 -31.9375 -31.9375 -31.4238 -31.4238 -30.2256 -30.2256 -30.2238 -30.2238 2.0955 2.0955 2.0990 2.0990 2.9106 2.9106 2.9499 2.9499 2.9605 2.9605 9.4727 9.4727 11.8534 11.8534 12.9442 12.9442 13.0603 13.0603 13.1416 13.1416 13.3988 13.3988 13.7432 13.7432 14.0821 14.0821 14.2772 14.2772 14.4683 14.4683 14.7888 14.7888 15.4972 15.4972 16.0060 16.0060 16.6722 16.6722 16.7932 16.7932 16.8125 16.8125 18.3143 18.3143 18.4151 18.4151 19.0453 19.0453 22.2126 22.2126 23.0327 23.0327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9407 0.9407 0.7929 0.7929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5265 PWs) bands (ev): -67.5985 -67.5985 -67.5974 -67.5974 -61.6613 -61.6613 -36.4251 -36.4251 -36.4206 -36.4206 -31.9765 -31.9765 -31.9655 -31.9655 -31.9482 -31.9482 -31.9414 -31.9414 -31.4219 -31.4219 -30.2258 -30.2258 -30.2238 -30.2238 2.0966 2.0966 2.0987 2.0987 2.9110 2.9110 2.9508 2.9508 2.9628 2.9628 10.1332 10.1332 11.9806 11.9806 12.7627 12.7627 13.0444 13.0444 13.2735 13.2735 13.5407 13.5407 13.7424 13.7424 13.9879 13.9879 14.0478 14.0478 14.3395 14.3395 14.5528 14.5528 15.0107 15.0107 16.2805 16.2805 16.5262 16.5262 16.7951 16.7951 16.9046 16.9046 17.2306 17.2306 18.1627 18.1627 18.4176 18.4176 22.3634 22.3634 23.2518 23.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5285 PWs) bands (ev): -67.5991 -67.5991 -67.5968 -67.5968 -61.6629 -61.6629 -36.4275 -36.4275 -36.4182 -36.4182 -31.9745 -31.9745 -31.9586 -31.9586 -31.9549 -31.9549 -31.9424 -31.9424 -31.4233 -31.4233 -30.2261 -30.2261 -30.2234 -30.2234 2.0966 2.0966 2.0991 2.0991 2.9114 2.9114 2.9497 2.9497 2.9629 2.9629 9.6901 9.6901 11.8578 11.8578 12.8442 12.8442 13.0345 13.0345 13.2965 13.2965 13.4251 13.4251 13.7118 13.7118 14.0335 14.0335 14.2285 14.2285 14.3146 14.3146 14.5702 14.5702 14.9436 14.9436 16.3716 16.3716 16.5853 16.5853 16.8306 16.8306 16.8700 16.8700 17.5155 17.5155 19.4836 19.4836 19.7508 19.7508 21.3914 21.3914 23.4359 23.4359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5273 PWs) bands (ev): -67.5994 -67.5994 -67.5964 -67.5964 -61.6618 -61.6618 -36.4288 -36.4288 -36.4168 -36.4168 -31.9739 -31.9739 -31.9599 -31.9599 -31.9543 -31.9543 -31.9415 -31.9415 -31.4241 -31.4241 -30.2258 -30.2258 -30.2235 -30.2235 2.0968 2.0968 2.0986 2.0986 2.9116 2.9116 2.9498 2.9498 2.9608 2.9608 9.4056 9.4056 12.0221 12.0221 12.7235 12.7235 12.9530 12.9530 13.1840 13.1840 13.4671 13.4671 13.9250 13.9250 13.9855 13.9855 14.2070 14.2070 14.3985 14.3985 14.5706 14.5706 15.1865 15.1865 16.2125 16.2125 16.6793 16.6793 16.8206 16.8206 16.9254 16.9254 17.9334 17.9334 19.2710 19.2710 20.7069 20.7069 21.3827 21.3827 23.1961 23.1961 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6794 0.6794 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5275 PWs) bands (ev): -67.5995 -67.5995 -67.5964 -67.5964 -61.6620 -61.6620 -36.4291 -36.4291 -36.4165 -36.4165 -31.9794 -31.9794 -31.9571 -31.9571 -31.9559 -31.9559 -31.9375 -31.9375 -31.4238 -31.4238 -30.2256 -30.2256 -30.2238 -30.2238 2.0955 2.0955 2.0990 2.0990 2.9106 2.9106 2.9499 2.9499 2.9605 2.9605 9.4727 9.4727 11.8534 11.8534 12.9442 12.9442 13.0603 13.0603 13.1416 13.1416 13.3988 13.3988 13.7432 13.7432 14.0821 14.0821 14.2772 14.2772 14.4683 14.4683 14.7888 14.7888 15.4972 15.4972 16.0060 16.0060 16.6722 16.6722 16.7932 16.7932 16.8125 16.8125 18.3143 18.3143 18.4151 18.4151 19.0453 19.0453 22.2126 22.2126 23.0327 23.0327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9407 0.9407 0.7929 0.7929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5270 PWs) bands (ev): -67.5992 -67.5992 -67.5966 -67.5966 -61.6616 -61.6616 -36.4282 -36.4282 -36.4175 -36.4175 -31.9840 -31.9840 -31.9614 -31.9614 -31.9507 -31.9507 -31.9348 -31.9348 -31.4225 -31.4225 -30.2255 -30.2255 -30.2241 -30.2241 2.0942 2.0942 2.0993 2.0993 2.9092 2.9092 2.9478 2.9478 2.9646 2.9646 9.8622 9.8622 11.6605 11.6605 13.0886 13.0886 13.1353 13.1353 13.2491 13.2491 13.4192 13.4192 13.6118 13.6118 14.0414 14.0414 14.2506 14.2506 14.6565 14.6565 14.9956 14.9956 15.3886 15.3886 16.1492 16.1492 16.5335 16.5335 16.6524 16.6524 16.7588 16.7588 17.6355 17.6355 17.8504 17.8504 18.2726 18.2726 21.2733 21.2733 22.5314 22.5314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5278 PWs) bands (ev): -67.5987 -67.5987 -67.5971 -67.5971 -61.6624 -61.6624 -36.4262 -36.4262 -36.4196 -36.4196 -31.9838 -31.9838 -31.9665 -31.9665 -31.9459 -31.9459 -31.9360 -31.9360 -31.4213 -31.4213 -30.2255 -30.2255 -30.2244 -30.2244 2.0945 2.0945 2.0989 2.0989 2.9091 2.9091 2.9478 2.9478 2.9659 2.9659 10.2986 10.2986 11.8273 11.8273 12.8460 12.8460 12.9749 12.9749 13.2999 13.2999 13.6785 13.6785 13.8256 13.8256 13.9995 13.9995 14.2577 14.2577 14.4494 14.4494 14.7596 14.7596 15.3649 15.3649 16.1638 16.1638 16.4685 16.4685 16.7192 16.7192 16.7582 16.7582 17.1803 17.1803 17.3276 17.3276 17.3528 17.3528 22.0867 22.0867 22.7141 22.7141 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 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5284 PWs) bands (ev): -67.5980 -67.5980 -67.5978 -67.5978 -61.6630 -61.6630 -36.4235 -36.4235 -36.4223 -36.4223 -31.9794 -31.9794 -31.9697 -31.9697 -31.9426 -31.9426 -31.9409 -31.9409 -31.4210 -31.4210 -30.2255 -30.2255 -30.2245 -30.2245 2.0962 2.0962 2.0981 2.0981 2.9101 2.9101 2.9504 2.9504 2.9634 2.9634 10.4060 10.4060 12.2944 12.2944 12.4600 12.4600 12.8296 12.8296 13.4830 13.4830 13.6760 13.6760 13.8428 13.8428 13.9976 13.9976 14.0590 14.0590 14.5310 14.5310 14.6587 14.6587 14.8458 14.8458 16.2792 16.2792 16.3832 16.3832 16.7356 16.7356 16.9803 16.9803 17.0642 17.0642 17.2198 17.2198 17.4652 17.4652 22.4630 22.4630 24.5417 24.5417 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5265 PWs) bands (ev): -67.5985 -67.5985 -67.5974 -67.5974 -61.6613 -61.6613 -36.4251 -36.4251 -36.4206 -36.4206 -31.9765 -31.9765 -31.9655 -31.9655 -31.9482 -31.9482 -31.9414 -31.9414 -31.4219 -31.4219 -30.2258 -30.2258 -30.2238 -30.2238 2.0966 2.0966 2.0987 2.0987 2.9110 2.9110 2.9508 2.9508 2.9628 2.9628 10.1332 10.1332 11.9806 11.9806 12.7627 12.7627 13.0444 13.0444 13.2735 13.2735 13.5407 13.5407 13.7424 13.7424 13.9879 13.9879 14.0478 14.0478 14.3395 14.3395 14.5528 14.5528 15.0107 15.0107 16.2805 16.2805 16.5262 16.5262 16.7951 16.7951 16.9046 16.9046 17.2306 17.2306 18.1627 18.1627 18.4176 18.4176 22.3634 22.3634 23.2518 23.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5285 PWs) bands (ev): -67.5981 -67.5981 -67.5977 -67.5977 -61.6630 -61.6630 -36.4237 -36.4237 -36.4220 -36.4220 -31.9694 -31.9694 -31.9637 -31.9637 -31.9505 -31.9505 -31.9478 -31.9478 -31.4225 -31.4225 -30.2263 -30.2263 -30.2233 -30.2233 2.0975 2.0975 2.0990 2.0990 2.9119 2.9119 2.9500 2.9500 2.9646 2.9646 10.0824 10.0824 11.7907 11.7907 12.8357 12.8357 13.0504 13.0504 13.2728 13.2728 13.5810 13.5810 13.7218 13.7218 13.8819 13.8819 14.0304 14.0304 14.1925 14.1925 14.4465 14.4465 14.7944 14.7944 16.4257 16.4257 16.5170 16.5170 16.8366 16.8366 16.9373 16.9373 17.1486 17.1486 19.2382 19.2382 20.0157 20.0157 21.3329 21.3329 23.3037 23.3037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3953 0.3953 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5265 PWs) bands (ev): -67.5985 -67.5985 -67.5974 -67.5974 -61.6613 -61.6613 -36.4251 -36.4251 -36.4206 -36.4206 -31.9765 -31.9765 -31.9655 -31.9655 -31.9482 -31.9482 -31.9414 -31.9414 -31.4219 -31.4219 -30.2258 -30.2258 -30.2238 -30.2238 2.0966 2.0966 2.0987 2.0987 2.9110 2.9110 2.9508 2.9508 2.9628 2.9628 10.1332 10.1332 11.9806 11.9806 12.7627 12.7627 13.0444 13.0444 13.2735 13.2735 13.5407 13.5407 13.7424 13.7424 13.9879 13.9879 14.0478 14.0478 14.3395 14.3395 14.5528 14.5528 15.0107 15.0107 16.2805 16.2805 16.5262 16.5262 16.7951 16.7951 16.9046 16.9046 17.2306 17.2306 18.1627 18.1627 18.4176 18.4176 22.3634 22.3634 23.2518 23.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5278 PWs) bands (ev): -67.5987 -67.5987 -67.5971 -67.5971 -61.6624 -61.6624 -36.4262 -36.4262 -36.4196 -36.4196 -31.9838 -31.9838 -31.9665 -31.9665 -31.9459 -31.9459 -31.9360 -31.9360 -31.4213 -31.4213 -30.2255 -30.2255 -30.2244 -30.2244 2.0945 2.0945 2.0989 2.0989 2.9091 2.9091 2.9478 2.9478 2.9659 2.9659 10.2986 10.2986 11.8273 11.8273 12.8460 12.8460 12.9749 12.9749 13.2999 13.2999 13.6785 13.6785 13.8256 13.8256 13.9995 13.9995 14.2577 14.2577 14.4494 14.4494 14.7596 14.7596 15.3649 15.3649 16.1638 16.1638 16.4685 16.4685 16.7192 16.7192 16.7582 16.7582 17.1803 17.1803 17.3276 17.3276 17.3528 17.3528 22.0867 22.0867 22.7141 22.7141 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 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5284 PWs) bands (ev): -67.5988 -67.5988 -67.5970 -67.5970 -61.6629 -61.6629 -36.4267 -36.4267 -36.4192 -36.4192 -31.9867 -31.9867 -31.9668 -31.9668 -31.9452 -31.9452 -31.9338 -31.9338 -31.4210 -31.4210 -30.2255 -30.2255 -30.2245 -30.2245 2.0935 2.0935 2.0990 2.0990 2.9083 2.9083 2.9454 2.9454 2.9686 2.9686 10.3964 10.3964 11.7747 11.7747 12.8897 12.8897 12.9602 12.9602 13.2255 13.2255 13.7338 13.7338 13.8403 13.8403 13.9401 13.9401 14.2020 14.2020 14.7755 14.7755 14.9434 14.9434 15.3446 15.3446 16.2177 16.2177 16.3720 16.3720 16.5041 16.5041 16.9924 16.9924 17.0592 17.0592 17.0884 17.0884 17.1377 17.1377 21.2439 21.2439 22.4101 22.4101 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.0583 ( 5280 PWs) bands (ev): -67.5983 -67.5983 -67.5975 -67.5975 -61.6626 -61.6626 -36.4245 -36.4245 -36.4212 -36.4212 -31.9788 -31.9788 -31.9674 -31.9674 -31.9452 -31.9452 -31.9408 -31.9408 -31.4214 -31.4214 -30.2258 -30.2258 -30.2241 -30.2241 2.0960 2.0960 2.0987 2.0987 2.9106 2.9106 2.9494 2.9494 2.9644 2.9644 10.3024 10.3024 12.0223 12.0223 12.7017 12.7017 12.9895 12.9895 13.2921 13.2921 13.4747 13.4747 13.8526 13.8526 13.9982 13.9982 14.2630 14.2630 14.3999 14.3999 14.5868 14.5868 14.8052 14.8052 16.3541 16.3541 16.4213 16.4213 16.6988 16.6988 16.9604 16.9604 17.0788 17.0788 17.6020 17.6020 18.3746 18.3746 21.2924 21.2924 24.5960 24.5960 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 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5265 PWs) bands (ev): -67.5985 -67.5985 -67.5974 -67.5974 -61.6613 -61.6613 -36.4251 -36.4251 -36.4206 -36.4206 -31.9765 -31.9765 -31.9655 -31.9655 -31.9482 -31.9482 -31.9414 -31.9414 -31.4219 -31.4219 -30.2258 -30.2258 -30.2238 -30.2238 2.0966 2.0966 2.0987 2.0987 2.9110 2.9110 2.9508 2.9508 2.9628 2.9628 10.1332 10.1332 11.9806 11.9806 12.7627 12.7627 13.0444 13.0444 13.2735 13.2735 13.5407 13.5407 13.7424 13.7424 13.9879 13.9879 14.0478 14.0478 14.3395 14.3395 14.5528 14.5528 15.0107 15.0107 16.2805 16.2805 16.5262 16.5262 16.7951 16.7951 16.9046 16.9046 17.2306 17.2306 18.1627 18.1627 18.4176 18.4176 22.3634 22.3634 23.2518 23.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5270 PWs) bands (ev): -67.5985 -67.5985 -67.5973 -67.5973 -61.6617 -61.6617 -36.4253 -36.4253 -36.4204 -36.4204 -31.9747 -31.9747 -31.9653 -31.9653 -31.9497 -31.9497 -31.9417 -31.9417 -31.4221 -31.4221 -30.2258 -30.2258 -30.2238 -30.2238 2.0971 2.0971 2.0984 2.0984 2.9116 2.9116 2.9511 2.9511 2.9618 2.9618 10.0340 10.0340 12.1732 12.1732 12.8026 12.8026 12.9891 12.9891 13.0418 13.0418 13.6026 13.6026 13.7683 13.7683 13.9924 13.9924 14.0012 14.0012 14.2468 14.2468 14.4769 14.4769 15.1614 15.1614 16.1589 16.1589 16.5684 16.5684 16.7497 16.7497 17.0162 17.0162 17.5360 17.5360 17.7317 17.7317 19.3264 19.3264 21.3128 21.3128 24.7879 24.7879 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 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 = 0.2857-0.6598-0.2916 ( 5284 PWs) bands (ev): -67.5980 -67.5980 -67.5978 -67.5978 -61.6630 -61.6630 -36.4235 -36.4235 -36.4223 -36.4223 -31.9794 -31.9794 -31.9697 -31.9697 -31.9426 -31.9426 -31.9409 -31.9409 -31.4210 -31.4210 -30.2255 -30.2255 -30.2245 -30.2245 2.0962 2.0962 2.0981 2.0981 2.9101 2.9101 2.9504 2.9504 2.9634 2.9634 10.4060 10.4060 12.2944 12.2944 12.4600 12.4600 12.8296 12.8296 13.4830 13.4830 13.6760 13.6760 13.8428 13.8428 13.9976 13.9976 14.0590 14.0590 14.5310 14.5310 14.6587 14.6587 14.8458 14.8458 16.2792 16.2792 16.3832 16.3832 16.7356 16.7356 16.9803 16.9803 17.0642 17.0642 17.2198 17.2198 17.4652 17.4652 22.4630 22.4630 24.5417 24.5417 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8308 ev ! total energy = -863.95967177 Ry Harris-Foulkes estimate = -863.95967177 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -299.97608591 Ry hartree contribution = 191.51790903 Ry xc contribution = -130.64554345 Ry ewald contribution = -624.85527972 Ry smearing contrib. (-TS) = -0.00067172 Ry convergence has been achieved in 13 iterations Writing output data file MnInPd2.save init_run : 2.70s CPU 2.82s WALL ( 1 calls) electrons : 107.36s CPU 108.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.47s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 89.78s CPU 90.92s WALL ( 13 calls) sum_band : 16.27s CPU 16.40s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.19s CPU 1.22s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 1188 calls) cegterg : 86.24s CPU 87.12s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.94s WALL ( 572 calls) addusdens : 0.87s CPU 0.87s WALL ( 13 calls) Called by *egterg: h_psi : 61.55s CPU 62.24s WALL ( 1891 calls) s_psi : 2.93s CPU 2.97s WALL ( 1891 calls) g_psi : 0.10s CPU 0.11s WALL ( 1275 calls) cdiaghg : 15.42s CPU 15.61s WALL ( 1847 calls) cegterg:over : 2.70s CPU 2.78s WALL ( 1275 calls) cegterg:upda : 1.96s CPU 1.93s WALL ( 1275 calls) cegterg:last : 0.96s CPU 0.89s WALL ( 572 calls) cdiaghg:chol : 1.07s CPU 0.92s WALL ( 1847 calls) cdiaghg:inve : 0.57s CPU 0.57s WALL ( 1847 calls) cdiaghg:para : 0.96s CPU 1.04s WALL ( 3694 calls) Called by h_psi: h_psi:vloc : 54.95s CPU 55.61s WALL ( 1891 calls) h_psi:vnl : 6.40s CPU 6.42s WALL ( 1891 calls) add_vuspsi : 3.43s CPU 3.40s WALL ( 1891 calls) General routines calbec : 4.07s CPU 4.14s WALL ( 2463 calls) fft : 0.15s CPU 0.17s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 62.13s CPU 62.84s WALL ( 509696 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 19.62s CPU 19.67s WALL ( 510222 calls) PWSCF : 1m55.27s CPU 1m58.37s WALL This run was terminated on: 19:34:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=