Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40: 2 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 81 41 11 2935 1011 158 Max 83 42 12 2938 1032 162 Sum 2941 1483 421 105683 36853 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1444 a.u. unit-cell volume = 381.9950 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 8.144371 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) V 13.00 50.94150 V( 1.00) Ga 13.00 69.72300 Ga( 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: 105683 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 36853 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 258, 68) NL pseudopotentials 0.27 Mb ( 129, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2936) G-vector shells 0.01 Mb ( 671) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 258, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.28 Mb ( 136, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99534, renormalised to 56.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 12.2 secs total energy = -725.16398875 Ry Harris-Foulkes estimate = -726.54515160 Ry estimated scf accuracy < 1.69090233 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.2 secs total energy = -723.78656129 Ry Harris-Foulkes estimate = -730.98811148 Ry estimated scf accuracy < 33.03057575 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 4.3 total cpu time spent up to now is 31.8 secs total energy = -726.24326062 Ry Harris-Foulkes estimate = -726.27606363 Ry estimated scf accuracy < 0.09280757 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.4 total cpu time spent up to now is 39.3 secs total energy = -726.25239952 Ry Harris-Foulkes estimate = -726.26471991 Ry estimated scf accuracy < 0.03255350 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-05, avg # of iterations = 4.1 total cpu time spent up to now is 47.7 secs total energy = -726.25313346 Ry Harris-Foulkes estimate = -726.26819283 Ry estimated scf accuracy < 0.10110877 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-05, avg # of iterations = 3.9 total cpu time spent up to now is 54.8 secs total energy = -726.26107053 Ry Harris-Foulkes estimate = -726.26127894 Ry estimated scf accuracy < 0.00249907 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 2.1 total cpu time spent up to now is 60.6 secs total energy = -726.26102135 Ry Harris-Foulkes estimate = -726.26116868 Ry estimated scf accuracy < 0.00091327 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 3.0 total cpu time spent up to now is 67.0 secs total energy = -726.26112701 Ry Harris-Foulkes estimate = -726.26113884 Ry estimated scf accuracy < 0.00011240 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.2 total cpu time spent up to now is 72.9 secs total energy = -726.26113175 Ry Harris-Foulkes estimate = -726.26113347 Ry estimated scf accuracy < 0.00001872 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 3.3 total cpu time spent up to now is 79.5 secs total energy = -726.26113302 Ry Harris-Foulkes estimate = -726.26113323 Ry estimated scf accuracy < 0.00000118 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.6 total cpu time spent up to now is 86.9 secs total energy = -726.26113327 Ry Harris-Foulkes estimate = -726.26113329 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.1 total cpu time spent up to now is 93.8 secs total energy = -726.26113328 Ry Harris-Foulkes estimate = -726.26113328 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 3.4 total cpu time spent up to now is 100.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4645 PWs) bands (ev): -63.6874 -63.6874 -63.6779 -63.6779 -49.6042 -49.6042 -33.4614 -33.4614 -33.4234 -33.4234 -32.2580 -32.2580 -32.2580 -32.2580 -32.2160 -32.2160 -32.2160 -32.2160 -23.9692 -23.9692 -23.1362 -23.1362 -23.1362 -23.1362 0.3401 0.3401 0.3401 0.3401 0.7868 0.7868 0.8022 0.8022 0.8022 0.8022 5.7195 5.7195 12.2299 12.2299 12.2528 12.2528 12.2528 12.2528 12.3769 12.3769 12.3769 12.3769 13.7112 13.7112 13.7112 13.7112 13.7242 13.7242 15.4049 15.4049 15.4049 15.4049 15.4532 15.4532 15.6088 15.6088 15.6088 15.6088 16.2156 16.2156 16.2156 16.2156 18.8997 18.8997 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4645 PWs) bands (ev): -63.6865 -63.6865 -63.6779 -63.6779 -49.6043 -49.6043 -33.4597 -33.4597 -33.4253 -33.4253 -32.2563 -32.2563 -32.2560 -32.2560 -32.2182 -32.2182 -32.2179 -32.2179 -23.9693 -23.9693 -23.1367 -23.1367 -23.1361 -23.1361 0.3409 0.3409 0.3413 0.3413 0.7876 0.7876 0.8027 0.8027 0.8046 0.8046 5.9691 5.9691 11.9799 11.9799 12.0816 12.0816 12.0923 12.0923 12.6915 12.6915 12.6934 12.6934 13.6492 13.6492 13.6601 13.6601 13.6683 13.6683 14.9909 14.9909 15.1315 15.1315 15.1430 15.1430 15.7745 15.7745 15.7862 15.7862 16.1669 16.1669 16.1711 16.1711 18.5131 18.5131 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4627 PWs) bands (ev): -63.6838 -63.6838 -63.6769 -63.6769 -49.6044 -49.6044 -33.4547 -33.4547 -33.4306 -33.4306 -32.2510 -32.2510 -32.2503 -32.2503 -32.2242 -32.2242 -32.2236 -32.2236 -23.9694 -23.9694 -23.1379 -23.1379 -23.1358 -23.1358 0.3427 0.3427 0.3438 0.3438 0.7892 0.7892 0.8038 0.8038 0.8099 0.8099 6.6711 6.6711 11.1755 11.1755 12.0355 12.0355 12.0474 12.0474 13.0801 13.0801 13.0819 13.0819 13.3166 13.3166 13.5892 13.5892 13.6041 13.6041 14.5736 14.5736 14.7338 14.7338 14.7403 14.7403 15.8347 15.8347 15.8491 15.8491 16.1537 16.1537 16.1552 16.1552 17.6031 17.6031 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 0.9991 0.9991 0.0082 0.0082 0.0051 0.0051 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 ( 4612 PWs) bands (ev): -63.6801 -63.6801 -63.6774 -63.6774 -49.6045 -49.6045 -33.4471 -33.4471 -33.4383 -33.4383 -32.2425 -32.2425 -32.2421 -32.2421 -32.2327 -32.2327 -32.2324 -32.2324 -23.9695 -23.9695 -23.1388 -23.1388 -23.1356 -23.1356 0.3441 0.3441 0.3458 0.3458 0.7906 0.7906 0.8047 0.8047 0.8141 0.8141 7.5883 7.5883 10.0279 10.0279 12.0726 12.0726 12.0849 12.0849 13.2269 13.2269 13.2567 13.2567 13.2615 13.2615 13.6542 13.6542 13.6905 13.6905 14.3742 14.3742 14.4241 14.4241 14.4755 14.4755 15.7902 15.7902 15.8074 15.8074 16.1850 16.1850 16.1964 16.1964 16.5953 16.5953 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 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 ( 4645 PWs) bands (ev): -63.6865 -63.6865 -63.6779 -63.6779 -49.6043 -49.6043 -33.4597 -33.4597 -33.4253 -33.4253 -32.2563 -32.2563 -32.2560 -32.2560 -32.2182 -32.2182 -32.2179 -32.2179 -23.9693 -23.9693 -23.1367 -23.1367 -23.1361 -23.1361 0.3409 0.3409 0.3413 0.3413 0.7876 0.7876 0.8027 0.8027 0.8046 0.8046 5.9691 5.9691 11.9799 11.9799 12.0816 12.0816 12.0923 12.0923 12.6915 12.6915 12.6934 12.6934 13.6492 13.6492 13.6601 13.6601 13.6683 13.6683 14.9909 14.9909 15.1315 15.1315 15.1430 15.1430 15.7745 15.7745 15.7862 15.7862 16.1669 16.1669 16.1711 16.1711 18.5131 18.5131 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 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4637 PWs) bands (ev): -63.6858 -63.6858 -63.6773 -63.6773 -49.6043 -49.6043 -33.4593 -33.4593 -33.4258 -33.4258 -32.2593 -32.2593 -32.2520 -32.2520 -32.2222 -32.2222 -32.2149 -32.2149 -23.9693 -23.9693 -23.1369 -23.1369 -23.1360 -23.1360 0.3405 0.3405 0.3421 0.3421 0.7876 0.7876 0.8040 0.8040 0.8041 0.8041 6.0506 6.0506 11.5878 11.5878 12.3850 12.3850 12.3992 12.3992 12.5192 12.5192 12.7215 12.7215 13.4198 13.4198 13.7622 13.7622 13.7715 13.7715 15.0146 15.0146 15.0637 15.0637 15.1014 15.1014 15.6089 15.6089 15.8640 15.8640 16.0642 16.0642 16.2092 16.2092 18.3142 18.3142 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 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4640 PWs) bands (ev): -63.6847 -63.6847 -63.6789 -63.6789 -49.6044 -49.6044 -33.4558 -33.4558 -33.4296 -33.4296 -32.2586 -32.2586 -32.2450 -32.2450 -32.2292 -32.2292 -32.2163 -32.2163 -23.9694 -23.9694 -23.1377 -23.1377 -23.1359 -23.1359 0.3415 0.3415 0.3441 0.3441 0.7886 0.7886 0.8045 0.8045 0.8081 0.8081 6.5960 6.5960 11.1456 11.1456 12.2349 12.2349 12.3570 12.3570 12.8892 12.8892 13.0176 13.0176 13.1278 13.1278 13.6766 13.6766 13.7971 13.7971 14.5935 14.5935 14.7040 14.7040 14.8890 14.8890 15.6474 15.6474 15.9459 15.9459 15.9740 15.9740 16.1659 16.1659 17.9236 17.9236 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 0.9960 0.9960 0.0689 0.0689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4623 PWs) bands (ev): -63.6817 -63.6817 -63.6782 -63.6782 -49.6045 -49.6045 -33.4496 -33.4496 -33.4361 -33.4361 -32.2534 -32.2534 -32.2382 -32.2382 -32.2362 -32.2362 -32.2218 -32.2218 -23.9695 -23.9695 -23.1385 -23.1385 -23.1358 -23.1358 0.3434 0.3434 0.3455 0.3455 0.7901 0.7901 0.8051 0.8051 0.8122 0.8122 7.4485 7.4485 10.4422 10.4422 11.8653 11.8653 12.3168 12.3168 12.9971 12.9971 13.1489 13.1489 13.3402 13.3402 13.6321 13.6321 13.8571 13.8571 14.3039 14.3039 14.3572 14.3572 14.7264 14.7264 15.7099 15.7099 15.9146 15.9146 16.0186 16.0186 16.1221 16.1221 16.7839 16.7839 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 0.0140 0.0140 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 ( 4601 PWs) bands (ev): -63.6778 -63.6778 -63.6773 -63.6773 -49.6046 -49.6046 -33.4442 -33.4442 -33.4415 -33.4415 -32.2470 -32.2470 -32.2444 -32.2444 -32.2304 -32.2304 -32.2277 -32.2277 -23.9696 -23.9696 -23.1387 -23.1387 -23.1359 -23.1359 0.3444 0.3444 0.3458 0.3458 0.7908 0.7908 0.8052 0.8052 0.8135 0.8135 7.8826 7.8826 10.0057 10.0057 11.8407 11.8407 12.1837 12.1837 12.9842 12.9842 13.2323 13.2323 13.3697 13.3697 13.7877 13.7877 13.8835 13.8835 14.2599 14.2599 14.3078 14.3078 14.5316 14.5316 15.7964 15.7964 15.8214 15.8214 16.0171 16.0171 16.1959 16.1959 16.4331 16.4331 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 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 ( 4617 PWs) bands (ev): -63.6794 -63.6794 -63.6792 -63.6792 -49.6045 -49.6045 -33.4516 -33.4516 -33.4340 -33.4340 -32.2538 -32.2538 -32.2405 -32.2405 -32.2342 -32.2342 -32.2209 -32.2209 -23.9695 -23.9695 -23.1382 -23.1382 -23.1359 -23.1359 0.3432 0.3432 0.3450 0.3450 0.7900 0.7900 0.8048 0.8048 0.8112 0.8112 7.1514 7.1514 10.7983 10.7983 12.0016 12.0016 12.0934 12.0934 12.8964 12.8964 13.2765 13.2765 13.3004 13.3004 13.4889 13.4889 13.8777 13.8777 14.3032 14.3032 14.5709 14.5709 14.6604 14.6604 15.6996 15.6996 15.9665 15.9665 15.9852 15.9852 16.2377 16.2377 17.1701 17.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.6447 0.6447 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 ( 4623 PWs) bands (ev): -63.6823 -63.6823 -63.6775 -63.6775 -49.6043 -49.6043 -33.4570 -33.4570 -33.4281 -33.4281 -32.2569 -32.2569 -32.2495 -32.2495 -32.2248 -32.2248 -32.2175 -32.2175 -23.9694 -23.9694 -23.1373 -23.1373 -23.1360 -23.1360 0.3416 0.3416 0.3431 0.3431 0.7885 0.7885 0.8037 0.8037 0.8073 0.8073 6.3682 6.3682 11.5015 11.5015 11.9367 11.9367 12.4498 12.4498 12.6840 12.6840 13.0491 13.0491 13.3669 13.3669 13.4905 13.4905 13.8004 13.8004 14.7378 14.7378 14.8115 14.8115 14.9049 14.9049 15.6510 15.6510 16.0605 16.0605 16.0720 16.0720 16.1313 16.1313 18.2792 18.2792 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 0.0061 0.0061 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 0.3299-0.1166 ( 4627 PWs) bands (ev): -63.6838 -63.6838 -63.6769 -63.6769 -49.6044 -49.6044 -33.4547 -33.4547 -33.4306 -33.4306 -32.2510 -32.2510 -32.2503 -32.2503 -32.2242 -32.2242 -32.2236 -32.2236 -23.9694 -23.9694 -23.1379 -23.1379 -23.1358 -23.1358 0.3427 0.3427 0.3438 0.3438 0.7892 0.7892 0.8038 0.8038 0.8099 0.8099 6.6711 6.6711 11.1755 11.1755 12.0355 12.0355 12.0474 12.0474 13.0801 13.0801 13.0819 13.0819 13.3166 13.3166 13.5892 13.5892 13.6041 13.6041 14.5736 14.5736 14.7338 14.7338 14.7403 14.7403 15.8347 15.8347 15.8491 15.8491 16.1537 16.1537 16.1552 16.1552 17.6031 17.6031 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 0.9991 0.9991 0.0082 0.0082 0.0051 0.0051 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 ( 4640 PWs) bands (ev): -63.6847 -63.6847 -63.6789 -63.6789 -49.6044 -49.6044 -33.4558 -33.4558 -33.4296 -33.4296 -32.2586 -32.2586 -32.2450 -32.2450 -32.2292 -32.2292 -32.2163 -32.2163 -23.9694 -23.9694 -23.1377 -23.1377 -23.1359 -23.1359 0.3415 0.3415 0.3441 0.3441 0.7886 0.7886 0.8045 0.8045 0.8081 0.8081 6.5960 6.5960 11.1456 11.1456 12.2349 12.2349 12.3570 12.3570 12.8892 12.8892 13.0176 13.0176 13.1278 13.1278 13.6766 13.6766 13.7971 13.7971 14.5935 14.5935 14.7040 14.7040 14.8890 14.8890 15.6474 15.6474 15.9459 15.9459 15.9740 15.9740 16.1659 16.1659 17.9236 17.9236 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 0.9960 0.9960 0.0689 0.0689 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 0.2333 ( 4620 PWs) bands (ev): -63.6813 -63.6813 -63.6782 -63.6782 -49.6045 -49.6045 -33.4546 -33.4546 -33.4311 -33.4311 -32.2626 -32.2626 -32.2381 -32.2381 -32.2357 -32.2357 -32.2126 -32.2126 -23.9695 -23.9695 -23.1383 -23.1383 -23.1357 -23.1357 0.3410 0.3410 0.3451 0.3451 0.7881 0.7881 0.8056 0.8056 0.8088 0.8088 6.9526 6.9526 10.7459 10.7459 12.6856 12.6856 12.7721 12.7721 12.7855 12.7855 12.8761 12.8761 12.8942 12.8942 13.9074 13.9074 13.9167 13.9167 14.4856 14.4856 14.5241 14.5241 14.9181 14.9181 15.5810 15.5810 15.6549 15.6549 15.8692 15.8692 16.1742 16.1742 17.1726 17.1726 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 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 0.4082 ( 4620 PWs) bands (ev): -63.6818 -63.6818 -63.6771 -63.6771 -49.6046 -49.6046 -33.4511 -33.4511 -33.4351 -33.4351 -32.2616 -32.2616 -32.2429 -32.2429 -32.2309 -32.2309 -32.2140 -32.2140 -23.9696 -23.9696 -23.1388 -23.1388 -23.1358 -23.1358 0.3419 0.3419 0.3458 0.3458 0.7888 0.7888 0.8054 0.8054 0.8114 0.8114 7.6115 7.6115 10.4757 10.4757 12.0210 12.0210 12.6989 12.6989 12.8231 12.8231 13.1440 13.1440 13.2764 13.2764 13.7330 13.7330 13.9319 13.9319 14.2947 14.2947 14.3477 14.3477 14.9365 14.9365 15.5503 15.5503 15.7080 15.7080 15.8498 15.8498 16.1040 16.1040 16.7118 16.7118 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 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 0.3299-0.6415 ( 4596 PWs) bands (ev): -63.6778 -63.6778 -63.6759 -63.6759 -49.6046 -49.6046 -33.4456 -33.4456 -33.4406 -33.4406 -32.2555 -32.2555 -32.2490 -32.2490 -32.2248 -32.2248 -32.2199 -32.2199 -23.9696 -23.9696 -23.1387 -23.1387 -23.1362 -23.1362 0.3437 0.3437 0.3455 0.3455 0.7903 0.7903 0.8057 0.8057 0.8122 0.8122 8.1213 8.1213 10.4729 10.4729 11.3159 11.3159 12.5970 12.5970 12.6063 12.6063 13.1948 13.1948 13.6231 13.6231 13.7254 13.7254 13.9928 13.9928 14.1465 14.1465 14.3336 14.3336 14.7010 14.7010 15.6582 15.6582 15.7536 15.7536 15.9905 15.9905 16.1894 16.1894 16.3179 16.3179 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 0.0842 0.0842 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 ( 4612 PWs) bands (ev): -63.6789 -63.6789 -63.6784 -63.6784 -49.6046 -49.6046 -33.4466 -33.4466 -33.4393 -33.4393 -32.2533 -32.2533 -32.2454 -32.2454 -32.2296 -32.2296 -32.2212 -32.2212 -23.9696 -23.9696 -23.1383 -23.1383 -23.1364 -23.1364 0.3442 0.3442 0.3452 0.3452 0.7908 0.7908 0.8057 0.8057 0.8117 0.8117 7.8277 7.8277 10.6790 10.6790 11.3918 11.3918 12.2329 12.2329 12.6844 12.6844 13.2117 13.2117 13.6242 13.6242 13.8045 13.8045 13.8547 13.8547 14.2557 14.2557 14.3065 14.3065 14.5306 14.5306 15.7981 15.7981 15.8082 15.8082 15.8565 15.8565 16.3390 16.3390 16.7241 16.7241 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 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 ( 4617 PWs) bands (ev): -63.6794 -63.6794 -63.6792 -63.6792 -49.6045 -49.6045 -33.4516 -33.4516 -33.4340 -33.4340 -32.2538 -32.2538 -32.2405 -32.2405 -32.2342 -32.2342 -32.2209 -32.2209 -23.9695 -23.9695 -23.1382 -23.1382 -23.1359 -23.1359 0.3432 0.3432 0.3450 0.3450 0.7900 0.7900 0.8048 0.8048 0.8112 0.8112 7.1514 7.1514 10.7983 10.7983 12.0016 12.0016 12.0934 12.0934 12.8964 12.8964 13.2765 13.2765 13.3004 13.3004 13.4889 13.4889 13.8777 13.8777 14.3032 14.3032 14.5709 14.5709 14.6604 14.6604 15.6996 15.6996 15.9665 15.9665 15.9852 15.9852 16.2377 16.2377 17.1701 17.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.6447 0.6447 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 ( 4612 PWs) bands (ev): -63.6801 -63.6801 -63.6774 -63.6774 -49.6045 -49.6045 -33.4471 -33.4471 -33.4383 -33.4383 -32.2425 -32.2425 -32.2421 -32.2421 -32.2327 -32.2327 -32.2324 -32.2324 -23.9695 -23.9695 -23.1388 -23.1388 -23.1356 -23.1356 0.3441 0.3441 0.3458 0.3458 0.7906 0.7906 0.8047 0.8047 0.8141 0.8141 7.5883 7.5883 10.0279 10.0279 12.0726 12.0726 12.0849 12.0849 13.2269 13.2269 13.2567 13.2567 13.2615 13.2615 13.6542 13.6542 13.6905 13.6905 14.3742 14.3742 14.4241 14.4241 14.4755 14.4755 15.7902 15.7902 15.8074 15.8074 16.1850 16.1850 16.1964 16.1964 16.5953 16.5953 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 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 ( 4623 PWs) bands (ev): -63.6817 -63.6817 -63.6782 -63.6782 -49.6045 -49.6045 -33.4496 -33.4496 -33.4361 -33.4361 -32.2534 -32.2534 -32.2382 -32.2382 -32.2362 -32.2362 -32.2218 -32.2218 -23.9695 -23.9695 -23.1385 -23.1385 -23.1358 -23.1358 0.3434 0.3434 0.3455 0.3455 0.7901 0.7901 0.8051 0.8051 0.8122 0.8122 7.4485 7.4485 10.4422 10.4422 11.8653 11.8653 12.3168 12.3168 12.9971 12.9971 13.1489 13.1489 13.3402 13.3402 13.6321 13.6321 13.8571 13.8571 14.3039 14.3039 14.3572 14.3572 14.7264 14.7264 15.7099 15.7099 15.9146 15.9146 16.0186 16.0186 16.1221 16.1221 16.7839 16.7839 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 0.0140 0.0140 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 ( 4620 PWs) bands (ev): -63.6818 -63.6818 -63.6771 -63.6771 -49.6046 -49.6046 -33.4511 -33.4511 -33.4351 -33.4351 -32.2616 -32.2616 -32.2429 -32.2429 -32.2309 -32.2309 -32.2140 -32.2140 -23.9696 -23.9696 -23.1388 -23.1388 -23.1358 -23.1358 0.3419 0.3419 0.3458 0.3458 0.7888 0.7888 0.8054 0.8054 0.8114 0.8114 7.6115 7.6115 10.4757 10.4757 12.0210 12.0210 12.6989 12.6989 12.8231 12.8231 13.1440 13.1440 13.2764 13.2764 13.7330 13.7330 13.9319 13.9319 14.2947 14.2947 14.3477 14.3477 14.9365 14.9365 15.5503 15.5503 15.7080 15.7080 15.8498 15.8498 16.1040 16.1040 16.7118 16.7118 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 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 0.3499 ( 4620 PWs) bands (ev): -63.6807 -63.6807 -63.6777 -63.6777 -49.6046 -49.6046 -33.4510 -33.4510 -33.4356 -33.4356 -32.2652 -32.2652 -32.2466 -32.2466 -32.2266 -32.2266 -32.2107 -32.2107 -23.9696 -23.9696 -23.1394 -23.1394 -23.1355 -23.1355 0.3410 0.3410 0.3460 0.3460 0.7878 0.7878 0.8043 0.8043 0.8133 0.8133 7.9778 7.9778 10.2639 10.2639 12.1427 12.1427 12.4379 12.4379 13.2542 13.2542 13.2645 13.2645 13.3101 13.3101 13.7079 13.7079 13.7271 13.7271 14.4839 14.4839 14.5174 14.5174 15.0122 15.0122 15.2037 15.2037 15.5603 15.5603 15.7443 15.7443 16.0836 16.0836 16.2953 16.2953 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 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 0.4949-0.6999 ( 4614 PWs) bands (ev): -63.6819 -63.6819 -63.6753 -63.6753 -49.6046 -49.6046 -33.4490 -33.4490 -33.4377 -33.4377 -32.2629 -32.2629 -32.2489 -32.2489 -32.2244 -32.2244 -32.2130 -32.2130 -23.9696 -23.9696 -23.1393 -23.1393 -23.1357 -23.1357 0.3419 0.3419 0.3458 0.3458 0.7886 0.7886 0.8045 0.8045 0.8133 0.8133 8.2095 8.2095 10.3519 10.3519 11.7257 11.7257 12.3165 12.3165 13.1858 13.1858 13.2629 13.2629 13.5491 13.5491 13.6320 13.6320 13.6804 13.6804 14.4157 14.4157 14.4488 14.4488 14.9153 14.9153 15.3720 15.3720 15.7095 15.7095 15.9150 15.9150 16.0226 16.0226 16.2185 16.2185 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 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 ( 4596 PWs) bands (ev): -63.6778 -63.6778 -63.6759 -63.6759 -49.6046 -49.6046 -33.4456 -33.4456 -33.4406 -33.4406 -32.2555 -32.2555 -32.2490 -32.2490 -32.2248 -32.2248 -32.2199 -32.2199 -23.9696 -23.9696 -23.1387 -23.1387 -23.1362 -23.1362 0.3437 0.3437 0.3455 0.3455 0.7903 0.7903 0.8057 0.8057 0.8122 0.8122 8.1213 8.1213 10.4729 10.4729 11.3159 11.3159 12.5970 12.5970 12.6063 12.6063 13.1948 13.1948 13.6231 13.6231 13.7254 13.7254 13.9928 13.9928 14.1465 14.1465 14.3336 14.3336 14.7010 14.7010 15.6582 15.6582 15.7536 15.7536 15.9905 15.9905 16.1894 16.1894 16.3179 16.3179 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 0.0842 0.0842 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 ( 4601 PWs) bands (ev): -63.6778 -63.6778 -63.6773 -63.6773 -49.6046 -49.6046 -33.4442 -33.4442 -33.4415 -33.4415 -32.2470 -32.2470 -32.2444 -32.2444 -32.2304 -32.2304 -32.2277 -32.2277 -23.9696 -23.9696 -23.1387 -23.1387 -23.1359 -23.1359 0.3444 0.3444 0.3458 0.3458 0.7908 0.7908 0.8052 0.8052 0.8135 0.8135 7.8826 7.8826 10.0057 10.0057 11.8407 11.8407 12.1837 12.1837 12.9842 12.9842 13.2323 13.2323 13.3697 13.3697 13.7877 13.7877 13.8835 13.8835 14.2599 14.2599 14.3078 14.3078 14.5316 14.5316 15.7964 15.7964 15.8214 15.8214 16.0171 16.0171 16.1959 16.1959 16.4331 16.4331 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 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 ( 4640 PWs) bands (ev): -63.6847 -63.6847 -63.6789 -63.6789 -49.6044 -49.6044 -33.4558 -33.4558 -33.4296 -33.4296 -32.2586 -32.2586 -32.2450 -32.2450 -32.2292 -32.2292 -32.2163 -32.2163 -23.9694 -23.9694 -23.1377 -23.1377 -23.1359 -23.1359 0.3415 0.3415 0.3441 0.3441 0.7886 0.7886 0.8045 0.8045 0.8081 0.8081 6.5960 6.5960 11.1456 11.1456 12.2349 12.2349 12.3570 12.3570 12.8892 12.8892 13.0176 13.0176 13.1278 13.1278 13.6766 13.6766 13.7971 13.7971 14.5935 14.5935 14.7040 14.7040 14.8890 14.8890 15.6474 15.6474 15.9459 15.9459 15.9740 15.9740 16.1659 16.1659 17.9236 17.9236 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 0.9960 0.9960 0.0689 0.0689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4623 PWs) bands (ev): -63.6823 -63.6823 -63.6775 -63.6775 -49.6043 -49.6043 -33.4570 -33.4570 -33.4281 -33.4281 -32.2569 -32.2569 -32.2495 -32.2495 -32.2248 -32.2248 -32.2175 -32.2175 -23.9694 -23.9694 -23.1373 -23.1373 -23.1360 -23.1360 0.3416 0.3416 0.3431 0.3431 0.7885 0.7885 0.8037 0.8037 0.8073 0.8073 6.3682 6.3682 11.5015 11.5015 11.9367 11.9367 12.4498 12.4498 12.6840 12.6840 13.0491 13.0491 13.3669 13.3669 13.4905 13.4905 13.8004 13.8004 14.7378 14.7378 14.8115 14.8115 14.9049 14.9049 15.6510 15.6510 16.0605 16.0605 16.0720 16.0720 16.1313 16.1313 18.2792 18.2792 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 0.0061 0.0061 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 = 0.1429 0.2474 0.3499 ( 4627 PWs) bands (ev): -63.6813 -63.6813 -63.6794 -63.6794 -49.6045 -49.6045 -33.4521 -33.4521 -33.4336 -33.4336 -32.2585 -32.2585 -32.2375 -32.2375 -32.2367 -32.2367 -32.2166 -32.2166 -23.9695 -23.9695 -23.1383 -23.1383 -23.1360 -23.1360 0.3424 0.3424 0.3453 0.3453 0.7894 0.7894 0.8055 0.8055 0.8102 0.8102 7.2142 7.2142 10.7701 10.7701 12.1476 12.1476 12.2577 12.2577 12.8182 12.8182 13.2008 13.2008 13.3091 13.3091 13.5154 13.5154 13.9800 13.9800 14.2753 14.2753 14.4715 14.4715 14.8028 14.8028 15.6685 15.6685 15.7861 15.7861 16.0831 16.0831 16.0994 16.0994 17.4256 17.4256 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 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 = 0.1429 0.2474-0.6999 ( 4616 PWs) bands (ev): -63.6793 -63.6793 -63.6788 -63.6788 -49.6046 -49.6046 -33.4464 -33.4464 -33.4397 -33.4397 -32.2543 -32.2543 -32.2464 -32.2464 -32.2281 -32.2281 -32.2208 -32.2208 -23.9696 -23.9696 -23.1385 -23.1385 -23.1362 -23.1362 0.3439 0.3439 0.3455 0.3455 0.7904 0.7904 0.8060 0.8060 0.8118 0.8118 7.9296 7.9296 10.4464 10.4464 11.5187 11.5187 12.3515 12.3515 12.7488 12.7488 13.3461 13.3461 13.3649 13.3649 13.6998 13.6998 14.0929 14.0929 14.1527 14.1527 14.2551 14.2551 14.6731 14.6731 15.7584 15.7584 15.7977 15.7977 15.9612 15.9612 16.1193 16.1193 16.5048 16.5048 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 0.4168 0.4168 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 ( 4623 PWs) bands (ev): -63.6817 -63.6817 -63.6782 -63.6782 -49.6045 -49.6045 -33.4496 -33.4496 -33.4361 -33.4361 -32.2534 -32.2534 -32.2382 -32.2382 -32.2362 -32.2362 -32.2218 -32.2218 -23.9695 -23.9695 -23.1385 -23.1385 -23.1358 -23.1358 0.3434 0.3434 0.3455 0.3455 0.7901 0.7901 0.8051 0.8051 0.8122 0.8122 7.4485 7.4485 10.4422 10.4422 11.8653 11.8653 12.3168 12.3168 12.9971 12.9971 13.1489 13.1489 13.3402 13.3402 13.6321 13.6321 13.8571 13.8571 14.3039 14.3039 14.3572 14.3572 14.7264 14.7264 15.7099 15.7099 15.9146 15.9146 16.0186 16.0186 16.1221 16.1221 16.7839 16.7839 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 0.0140 0.0140 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 ( 4617 PWs) bands (ev): -63.6794 -63.6794 -63.6792 -63.6792 -49.6045 -49.6045 -33.4516 -33.4516 -33.4340 -33.4340 -32.2538 -32.2538 -32.2405 -32.2405 -32.2342 -32.2342 -32.2209 -32.2209 -23.9695 -23.9695 -23.1382 -23.1382 -23.1359 -23.1359 0.3432 0.3432 0.3450 0.3450 0.7900 0.7900 0.8048 0.8048 0.8112 0.8112 7.1514 7.1514 10.7983 10.7983 12.0016 12.0016 12.0934 12.0934 12.8964 12.8964 13.2765 13.2765 13.3004 13.3004 13.4889 13.4889 13.8777 13.8777 14.3032 14.3032 14.5709 14.5709 14.6604 14.6604 15.6996 15.6996 15.9665 15.9665 15.9852 15.9852 16.2377 16.2377 17.1701 17.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.6447 0.6447 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 ( 4627 PWs) bands (ev): -63.6813 -63.6813 -63.6794 -63.6794 -49.6045 -49.6045 -33.4521 -33.4521 -33.4336 -33.4336 -32.2585 -32.2585 -32.2375 -32.2375 -32.2367 -32.2367 -32.2166 -32.2166 -23.9695 -23.9695 -23.1383 -23.1383 -23.1360 -23.1360 0.3424 0.3424 0.3453 0.3453 0.7894 0.7894 0.8055 0.8055 0.8102 0.8102 7.2142 7.2142 10.7701 10.7701 12.1476 12.1476 12.2577 12.2577 12.8182 12.8182 13.2008 13.2008 13.3091 13.3091 13.5154 13.5154 13.9800 13.9800 14.2753 14.2753 14.4715 14.4715 14.8028 14.8028 15.6685 15.6685 15.7861 15.7861 16.0831 16.0831 16.0994 16.0994 17.4256 17.4256 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 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 = 0.1429 0.4124 0.2916 ( 4620 PWs) bands (ev): -63.6818 -63.6818 -63.6771 -63.6771 -49.6046 -49.6046 -33.4511 -33.4511 -33.4351 -33.4351 -32.2616 -32.2616 -32.2429 -32.2429 -32.2309 -32.2309 -32.2140 -32.2140 -23.9696 -23.9696 -23.1388 -23.1388 -23.1358 -23.1358 0.3419 0.3419 0.3458 0.3458 0.7888 0.7888 0.8054 0.8054 0.8114 0.8114 7.6115 7.6115 10.4757 10.4757 12.0210 12.0210 12.6989 12.6989 12.8231 12.8231 13.1440 13.1440 13.2764 13.2764 13.7330 13.7330 13.9319 13.9319 14.2947 14.2947 14.3477 14.3477 14.9365 14.9365 15.5503 15.5503 15.7080 15.7080 15.8498 15.8498 16.1040 16.1040 16.7118 16.7118 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 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 0.4124-0.7582 ( 4596 PWs) bands (ev): -63.6802 -63.6802 -63.6735 -63.6735 -49.6046 -49.6046 -33.4482 -33.4482 -33.4382 -33.4382 -32.2605 -32.2605 -32.2483 -32.2483 -32.2253 -32.2253 -32.2151 -32.2151 -23.9696 -23.9696 -23.1389 -23.1389 -23.1360 -23.1360 0.3426 0.3426 0.3457 0.3457 0.7893 0.7893 0.8055 0.8055 0.8122 0.8122 8.0966 8.0966 10.4666 10.4666 11.6607 11.6607 12.3201 12.3201 12.9742 12.9742 13.2964 13.2964 13.4805 13.4805 13.5935 13.5935 13.8987 13.8987 14.2281 14.2281 14.4391 14.4391 14.8523 14.8523 15.5924 15.5924 15.7742 15.7742 15.8988 15.8988 16.0410 16.0410 16.3212 16.3212 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 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 0.4124-0.5832 ( 4619 PWs) bands (ev): -63.6802 -63.6802 -63.6783 -63.6783 -49.6046 -49.6046 -33.4443 -33.4443 -33.4422 -33.4422 -32.2554 -32.2554 -32.2520 -32.2520 -32.2219 -32.2219 -32.2202 -32.2202 -23.9696 -23.9696 -23.1386 -23.1386 -23.1364 -23.1364 0.3440 0.3440 0.3451 0.3451 0.7902 0.7902 0.8064 0.8064 0.8115 0.8115 8.2423 8.2423 10.8687 10.8687 10.9972 10.9972 12.2518 12.2518 12.8127 12.8127 13.2829 13.2829 13.5412 13.5412 13.6392 13.6392 14.0054 14.0054 14.1445 14.1445 14.4006 14.4006 14.6981 14.6981 15.7516 15.7516 15.7933 15.7933 15.9423 15.9423 16.1821 16.1821 16.1978 16.1978 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 0.1022 0.1022 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 ( 4616 PWs) bands (ev): -63.6793 -63.6793 -63.6788 -63.6788 -49.6046 -49.6046 -33.4464 -33.4464 -33.4397 -33.4397 -32.2543 -32.2543 -32.2464 -32.2464 -32.2281 -32.2281 -32.2208 -32.2208 -23.9696 -23.9696 -23.1385 -23.1385 -23.1362 -23.1362 0.3439 0.3439 0.3455 0.3455 0.7904 0.7904 0.8060 0.8060 0.8118 0.8118 7.9296 7.9296 10.4464 10.4464 11.5187 11.5187 12.3515 12.3515 12.7488 12.7488 13.3461 13.3461 13.3649 13.3649 13.6998 13.6998 14.0929 14.0929 14.1527 14.1527 14.2551 14.2551 14.6731 14.6731 15.7584 15.7584 15.7977 15.7977 15.9612 15.9612 16.1193 16.1193 16.5048 16.5048 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 0.4168 0.4168 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 ( 4601 PWs) bands (ev): -63.6778 -63.6778 -63.6773 -63.6773 -49.6046 -49.6046 -33.4442 -33.4442 -33.4415 -33.4415 -32.2470 -32.2470 -32.2444 -32.2444 -32.2304 -32.2304 -32.2277 -32.2277 -23.9696 -23.9696 -23.1387 -23.1387 -23.1359 -23.1359 0.3444 0.3444 0.3458 0.3458 0.7908 0.7908 0.8052 0.8052 0.8135 0.8135 7.8826 7.8826 10.0057 10.0057 11.8407 11.8407 12.1837 12.1837 12.9842 12.9842 13.2323 13.2323 13.3697 13.3697 13.7877 13.7877 13.8835 13.8835 14.2599 14.2599 14.3078 14.3078 14.5316 14.5316 15.7964 15.7964 15.8214 15.8214 16.0171 16.0171 16.1959 16.1959 16.4331 16.4331 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 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 ( 4616 PWs) bands (ev): -63.6793 -63.6793 -63.6788 -63.6788 -49.6046 -49.6046 -33.4464 -33.4464 -33.4397 -33.4397 -32.2543 -32.2543 -32.2464 -32.2464 -32.2281 -32.2281 -32.2208 -32.2208 -23.9696 -23.9696 -23.1385 -23.1385 -23.1362 -23.1362 0.3439 0.3439 0.3455 0.3455 0.7904 0.7904 0.8060 0.8060 0.8118 0.8118 7.9296 7.9296 10.4464 10.4464 11.5187 11.5187 12.3515 12.3515 12.7488 12.7488 13.3461 13.3461 13.3649 13.3649 13.6998 13.6998 14.0929 14.0929 14.1527 14.1527 14.2551 14.2551 14.6731 14.6731 15.7584 15.7584 15.7977 15.7977 15.9612 15.9612 16.1193 16.1193 16.5048 16.5048 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 0.4168 0.4168 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 ( 4596 PWs) bands (ev): -63.6802 -63.6802 -63.6735 -63.6735 -49.6046 -49.6046 -33.4482 -33.4482 -33.4382 -33.4382 -32.2605 -32.2605 -32.2483 -32.2483 -32.2253 -32.2253 -32.2151 -32.2151 -23.9696 -23.9696 -23.1389 -23.1389 -23.1360 -23.1360 0.3426 0.3426 0.3457 0.3457 0.7893 0.7893 0.8055 0.8055 0.8122 0.8122 8.0966 8.0966 10.4666 10.4666 11.6607 11.6607 12.3201 12.3201 12.9742 12.9742 13.2964 13.2964 13.4805 13.4805 13.5935 13.5935 13.8987 13.8987 14.2281 14.2281 14.4391 14.4391 14.8523 14.8523 15.5924 15.5924 15.7742 15.7742 15.8988 15.8988 16.0410 16.0410 16.3212 16.3212 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 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 = 0.1429-0.5774-0.4082 ( 4614 PWs) bands (ev): -63.6819 -63.6819 -63.6753 -63.6753 -49.6046 -49.6046 -33.4490 -33.4490 -33.4377 -33.4377 -32.2629 -32.2629 -32.2489 -32.2489 -32.2244 -32.2244 -32.2130 -32.2130 -23.9696 -23.9696 -23.1393 -23.1393 -23.1357 -23.1357 0.3419 0.3419 0.3458 0.3458 0.7886 0.7886 0.8045 0.8045 0.8133 0.8133 8.2095 8.2095 10.3519 10.3519 11.7257 11.7257 12.3165 12.3165 13.1858 13.1858 13.2629 13.2629 13.5491 13.5491 13.6320 13.6320 13.6804 13.6804 14.4157 14.4157 14.4488 14.4488 14.9153 14.9153 15.3720 15.3720 15.7096 15.7096 15.9150 15.9150 16.0226 16.0226 16.2185 16.2185 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 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 ( 4596 PWs) bands (ev): -63.6778 -63.6778 -63.6759 -63.6759 -49.6046 -49.6046 -33.4456 -33.4456 -33.4406 -33.4406 -32.2555 -32.2555 -32.2490 -32.2490 -32.2248 -32.2248 -32.2199 -32.2199 -23.9696 -23.9696 -23.1387 -23.1387 -23.1362 -23.1362 0.3437 0.3437 0.3455 0.3455 0.7903 0.7903 0.8057 0.8057 0.8122 0.8122 8.1213 8.1213 10.4729 10.4729 11.3159 11.3159 12.5970 12.5970 12.6063 12.6063 13.1948 13.1948 13.6231 13.6231 13.7254 13.7254 13.9928 13.9928 14.1465 14.1465 14.3336 14.3336 14.7010 14.7010 15.6582 15.6582 15.7536 15.7536 15.9905 15.9905 16.1894 16.1894 16.3179 16.3179 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 0.0842 0.0842 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 ( 4616 PWs) bands (ev): -63.6793 -63.6793 -63.6788 -63.6788 -49.6046 -49.6046 -33.4464 -33.4464 -33.4397 -33.4397 -32.2543 -32.2543 -32.2464 -32.2464 -32.2281 -32.2281 -32.2208 -32.2208 -23.9696 -23.9696 -23.1385 -23.1385 -23.1362 -23.1362 0.3439 0.3439 0.3455 0.3455 0.7904 0.7904 0.8060 0.8060 0.8118 0.8118 7.9296 7.9296 10.4464 10.4464 11.5187 11.5187 12.3515 12.3515 12.7488 12.7488 13.3461 13.3461 13.3649 13.3649 13.6998 13.6998 14.0929 14.0929 14.1527 14.1527 14.2551 14.2551 14.6731 14.6731 15.7584 15.7584 15.7977 15.7977 15.9612 15.9612 16.1193 16.1193 16.5048 16.5048 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 0.4168 0.4168 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 ( 4612 PWs) bands (ev): -63.6789 -63.6789 -63.6784 -63.6784 -49.6046 -49.6046 -33.4466 -33.4466 -33.4393 -33.4393 -32.2533 -32.2533 -32.2454 -32.2454 -32.2296 -32.2296 -32.2212 -32.2212 -23.9696 -23.9696 -23.1383 -23.1383 -23.1364 -23.1364 0.3442 0.3442 0.3452 0.3452 0.7908 0.7908 0.8057 0.8057 0.8117 0.8117 7.8277 7.8277 10.6790 10.6790 11.3918 11.3918 12.2329 12.2329 12.6844 12.6844 13.2117 13.2117 13.6242 13.6242 13.8045 13.8045 13.8547 13.8547 14.2557 14.2557 14.3065 14.3065 14.5306 14.5306 15.7981 15.7981 15.8082 15.8082 15.8565 15.8565 16.3390 16.3390 16.7241 16.7241 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 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 ( 4619 PWs) bands (ev): -63.6802 -63.6802 -63.6783 -63.6783 -49.6046 -49.6046 -33.4443 -33.4443 -33.4422 -33.4422 -32.2554 -32.2554 -32.2520 -32.2520 -32.2219 -32.2219 -32.2202 -32.2202 -23.9696 -23.9696 -23.1386 -23.1386 -23.1364 -23.1364 0.3440 0.3440 0.3451 0.3451 0.7902 0.7902 0.8064 0.8064 0.8115 0.8115 8.2423 8.2423 10.8687 10.8687 10.9972 10.9972 12.2518 12.2518 12.8127 12.8127 13.2829 13.2829 13.5412 13.5412 13.6392 13.6392 14.0054 14.0054 14.1445 14.1445 14.4006 14.4006 14.6981 14.6981 15.7516 15.7516 15.7933 15.7933 15.9423 15.9423 16.1821 16.1821 16.1978 16.1978 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 0.1022 0.1022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6686 ev ! total energy = -726.26113328 Ry Harris-Foulkes estimate = -726.26113328 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -310.09445550 Ry hartree contribution = 189.73331917 Ry xc contribution = -109.05458103 Ry ewald contribution = -496.84499136 Ry smearing contrib. (-TS) = -0.00042456 Ry convergence has been achieved in 13 iterations Writing output data file Mn2VGa.save init_run : 2.42s CPU 2.52s WALL ( 1 calls) electrons : 94.32s CPU 95.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.15s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.94s CPU 81.14s WALL ( 13 calls) sum_band : 12.98s CPU 13.12s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 1.26s CPU 1.31s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 1188 calls) cegterg : 76.94s CPU 77.90s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.32s WALL ( 572 calls) addusdens : 0.98s CPU 0.98s WALL ( 13 calls) Called by *egterg: h_psi : 51.18s CPU 51.85s WALL ( 2519 calls) s_psi : 1.97s CPU 1.90s WALL ( 2519 calls) g_psi : 0.09s CPU 0.09s WALL ( 1903 calls) cdiaghg : 18.76s CPU 18.99s WALL ( 2475 calls) cegterg:over : 2.36s CPU 2.37s WALL ( 1903 calls) cegterg:upda : 1.93s CPU 2.00s WALL ( 1903 calls) cegterg:last : 0.73s CPU 0.69s WALL ( 572 calls) cdiaghg:chol : 1.12s CPU 1.11s WALL ( 2475 calls) cdiaghg:inve : 0.64s CPU 0.71s WALL ( 2475 calls) cdiaghg:para : 1.20s CPU 1.20s WALL ( 4950 calls) Called by h_psi: h_psi:vloc : 45.14s CPU 45.60s WALL ( 2519 calls) h_psi:vnl : 5.93s CPU 6.07s WALL ( 2519 calls) add_vuspsi : 3.03s CPU 3.13s WALL ( 2519 calls) General routines calbec : 3.84s CPU 3.91s WALL ( 3091 calls) fft : 0.17s CPU 0.17s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 49.62s CPU 50.04s WALL ( 479360 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 16.85s CPU 17.19s WALL ( 479886 calls) PWSCF : 1m41.35s CPU 1m44.57s WALL This run was terminated on: 18:41:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=