Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:41 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 20 20 5 1758 1724 263 Max 21 21 6 1781 1747 282 Sum 745 733 211 63717 62409 9879 bravais-lattice index = 14 lattice parameter (alat) = 5.7499 a.u. unit-cell volume = 645.1599 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.749869 celldm(2)= 1.000000 celldm(3)= 3.918888 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.918888 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.255174 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0850581), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0850581), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0850581), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0850581), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0850581), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0850581), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0850581), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0850581), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0850581), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0850581), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0850581), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0850581), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0850581), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0850581), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0850581), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0850581), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0850581), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0850581), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0850581), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 63717 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 62409 G-vectors FFT dimensions: ( 36, 36, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 456, 84) NL pseudopotentials 0.67 Mb ( 228, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1773) G-vector shells 0.01 Mb ( 853) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 456, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.49 Mb ( 192, 2, 84) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.95950, renormalised to 70.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 12.9 secs total energy = -585.40446714 Ry Harris-Foulkes estimate = -591.51185295 Ry estimated scf accuracy < 7.25196012 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 25.4 secs total energy = -580.92761711 Ry Harris-Foulkes estimate = -604.18675530 Ry estimated scf accuracy < 85.95820609 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 34.8 secs total energy = -589.99093045 Ry Harris-Foulkes estimate = -590.20418353 Ry estimated scf accuracy < 1.11586011 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.0 total cpu time spent up to now is 43.0 secs total energy = -589.91275016 Ry Harris-Foulkes estimate = -590.83239602 Ry estimated scf accuracy < 22.85926557 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs total energy = -589.99532823 Ry Harris-Foulkes estimate = -590.07790242 Ry estimated scf accuracy < 0.38616094 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 4.6 total cpu time spent up to now is 56.9 secs total energy = -590.00562967 Ry Harris-Foulkes estimate = -590.03103067 Ry estimated scf accuracy < 0.59916685 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.5 total cpu time spent up to now is 62.8 secs total energy = -590.02023079 Ry Harris-Foulkes estimate = -590.03860034 Ry estimated scf accuracy < 1.23345766 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.1 total cpu time spent up to now is 68.7 secs total energy = -590.02617317 Ry Harris-Foulkes estimate = -590.02713946 Ry estimated scf accuracy < 0.03546921 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 75.5 secs total energy = -590.02719220 Ry Harris-Foulkes estimate = -590.02836112 Ry estimated scf accuracy < 0.09199695 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 81.4 secs total energy = -590.02788106 Ry Harris-Foulkes estimate = -590.02807009 Ry estimated scf accuracy < 0.02625698 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 87.2 secs total energy = -590.02803646 Ry Harris-Foulkes estimate = -590.02805741 Ry estimated scf accuracy < 0.00022516 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 4.7 total cpu time spent up to now is 98.0 secs total energy = -590.02812791 Ry Harris-Foulkes estimate = -590.02813675 Ry estimated scf accuracy < 0.00001967 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 3.1 total cpu time spent up to now is 106.4 secs total energy = -590.02813150 Ry Harris-Foulkes estimate = -590.02813422 Ry estimated scf accuracy < 0.00024001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 112.2 secs total energy = -590.02813182 Ry Harris-Foulkes estimate = -590.02813367 Ry estimated scf accuracy < 0.00012085 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 118.1 secs total energy = -590.02813277 Ry Harris-Foulkes estimate = -590.02813341 Ry estimated scf accuracy < 0.00014553 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 123.9 secs total energy = -590.02813315 Ry Harris-Foulkes estimate = -590.02813320 Ry estimated scf accuracy < 0.00000237 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 1.2 total cpu time spent up to now is 129.8 secs total energy = -590.02813317 Ry Harris-Foulkes estimate = -590.02813319 Ry estimated scf accuracy < 0.00000037 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 1.4 total cpu time spent up to now is 135.8 secs total energy = -590.02813318 Ry Harris-Foulkes estimate = -590.02813318 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 3.6 total cpu time spent up to now is 144.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7823 PWs) bands (ev): -60.0363 -60.0363 -60.0301 -60.0301 -32.0542 -32.0542 -32.0533 -32.0533 -31.1276 -31.1276 -31.1269 -31.1269 -30.9970 -30.9970 -30.9950 -30.9950 -19.6954 -19.6954 -19.6940 -19.6940 -8.2027 -8.2027 -7.9863 -7.9863 -7.0298 -7.0298 -6.6985 -6.6985 -2.7772 -2.7772 -2.6032 -2.6032 -2.2159 -2.2159 -2.2017 -2.2017 -2.0531 -2.0531 -2.0526 -2.0526 5.3683 5.3683 5.8988 5.8988 6.3275 6.3275 6.3314 6.3314 6.3323 6.3323 6.3365 6.3365 7.9990 7.9990 8.7823 8.7823 8.8741 8.8741 8.8782 8.8782 8.9050 8.9050 8.9059 8.9059 11.4456 11.4456 11.4459 11.4459 11.4556 11.4556 11.4559 11.4559 12.3861 12.3861 12.4637 12.4637 14.2327 14.2327 14.4762 14.4762 14.4784 14.4784 14.4892 14.4906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0851 ( 7810 PWs) bands (ev): -60.0330 -60.0330 -60.0321 -60.0321 -32.0537 -32.0537 -32.0535 -32.0535 -31.1270 -31.1270 -31.1267 -31.1267 -30.9966 -30.9966 -30.9956 -30.9956 -19.6950 -19.6950 -19.6943 -19.6943 -8.1573 -8.1573 -8.0513 -8.0513 -6.9372 -6.9372 -6.7737 -6.7737 -2.7320 -2.7320 -2.6449 -2.6449 -2.2132 -2.2132 -2.2062 -2.2062 -2.0530 -2.0530 -2.0528 -2.0528 5.4801 5.4801 5.7414 5.7414 6.3295 6.3295 6.3318 6.3318 6.3336 6.3336 6.3359 6.3359 8.2147 8.2147 8.6017 8.6017 8.8743 8.8743 8.8753 8.8753 8.9052 8.9052 8.9057 8.9057 11.4524 11.4524 11.4525 11.4525 11.4528 11.4528 11.4531 11.4531 12.4008 12.4008 12.4481 12.4481 14.3525 14.3525 14.4797 14.4797 14.4804 14.4804 14.4935 14.4935 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 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 0.1283-0.0000 ( 7752 PWs) bands (ev): -60.0286 -60.0286 -60.0273 -60.0273 -32.0606 -32.0606 -32.0603 -32.0603 -31.1384 -31.1384 -31.1381 -31.1381 -30.9964 -30.9964 -30.9952 -30.9952 -19.6471 -19.6471 -19.6460 -19.6460 -8.0826 -8.0826 -7.8873 -7.8873 -7.0111 -7.0111 -6.7288 -6.7288 -2.7617 -2.7617 -2.6442 -2.6442 -2.3940 -2.3940 -2.3816 -2.3816 -2.1606 -2.1606 -2.1598 -2.1598 5.5533 5.5533 5.9539 5.9539 6.0907 6.0907 6.2363 6.2363 6.4043 6.4043 6.4168 6.4168 8.2334 8.2334 8.3696 8.3696 8.3949 8.3949 8.6607 8.6607 8.6824 8.6824 8.8277 8.8277 11.5178 11.5178 11.5482 11.5482 11.6502 11.6502 11.6611 11.6611 12.4298 12.4298 12.5096 12.5096 14.0491 14.0491 14.2728 14.2728 14.4360 14.4360 14.4572 14.4572 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 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 0.1283 0.0851 ( 7774 PWs) bands (ev): -60.0295 -60.0295 -60.0285 -60.0285 -32.0607 -32.0607 -32.0605 -32.0605 -31.1384 -31.1384 -31.1382 -31.1382 -30.9967 -30.9967 -30.9956 -30.9956 -19.6469 -19.6469 -19.6463 -19.6463 -8.0415 -8.0415 -7.9456 -7.9456 -6.9317 -6.9317 -6.7924 -6.7924 -2.7311 -2.7311 -2.6723 -2.6723 -2.3915 -2.3915 -2.3854 -2.3854 -2.1604 -2.1604 -2.1600 -2.1600 5.6264 5.6264 5.8072 5.8072 6.1686 6.1686 6.2223 6.2223 6.4074 6.4074 6.4133 6.4133 8.2624 8.2624 8.3120 8.3120 8.5254 8.5254 8.6669 8.6669 8.6748 8.6748 8.7306 8.7306 11.5227 11.5227 11.5399 11.5399 11.6507 11.6507 11.6575 11.6575 12.4443 12.4443 12.4867 12.4867 14.0896 14.0896 14.1943 14.1943 14.4407 14.4407 14.4502 14.4502 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 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 0.2566-0.0000 ( 7786 PWs) bands (ev): -60.0265 -60.0265 -60.0242 -60.0242 -32.0798 -32.0798 -32.0795 -32.0795 -31.1687 -31.1687 -31.1683 -31.1683 -30.9963 -30.9963 -30.9951 -30.9951 -19.5222 -19.5222 -19.5215 -19.5215 -7.7634 -7.7634 -7.6336 -7.6336 -6.9669 -6.9669 -6.8106 -6.8106 -3.0401 -3.0401 -3.0122 -3.0122 -2.6473 -2.6473 -2.6049 -2.6049 -2.3092 -2.3092 -2.3068 -2.3068 5.7274 5.7274 6.0147 6.0147 6.0207 6.0207 6.0569 6.0569 6.5797 6.5797 6.6138 6.6138 7.1954 7.1954 7.4554 7.4554 8.2225 8.2225 8.2851 8.2851 8.6884 8.6884 8.7651 8.7651 11.5068 11.5068 11.5921 11.5921 11.9787 11.9787 11.9875 11.9875 12.4479 12.4479 12.4947 12.4947 13.6346 13.6346 13.9643 13.9643 14.3573 14.3573 14.4114 14.4114 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 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 0.2566 0.0851 ( 7787 PWs) bands (ev): -60.0257 -60.0257 -60.0251 -60.0251 -32.0798 -32.0798 -32.0796 -32.0796 -31.1687 -31.1687 -31.1684 -31.1684 -30.9962 -30.9962 -30.9952 -30.9952 -19.5220 -19.5220 -19.5216 -19.5216 -7.7351 -7.7351 -7.6710 -7.6710 -6.9229 -6.9229 -6.8455 -6.8455 -3.0338 -3.0338 -3.0200 -3.0200 -2.6358 -2.6358 -2.6147 -2.6147 -2.3086 -2.3086 -2.3074 -2.3074 5.7759 5.7759 5.8998 5.8998 6.0523 6.0523 6.0792 6.0792 6.5882 6.5882 6.6050 6.6050 7.2677 7.2677 7.3971 7.3971 8.2384 8.2384 8.2697 8.2697 8.7056 8.7056 8.7441 8.7441 11.5282 11.5282 11.5689 11.5689 11.9801 11.9801 11.9856 11.9856 12.4585 12.4585 12.4836 12.4836 13.7154 13.7154 13.8784 13.8784 14.3713 14.3713 14.3976 14.3976 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 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 0.3849-0.0000 ( 7806 PWs) bands (ev): -60.0219 -60.0219 -60.0207 -60.0207 -32.1027 -32.1027 -32.1025 -32.1025 -31.2027 -31.2027 -31.2025 -31.2025 -30.9945 -30.9945 -30.9934 -30.9934 -19.3746 -19.3746 -19.3743 -19.3743 -7.3670 -7.3670 -7.3446 -7.3446 -6.9226 -6.9226 -6.9126 -6.9126 -3.6253 -3.6253 -3.5926 -3.5926 -2.6606 -2.6606 -2.6386 -2.6386 -2.4436 -2.4436 -2.4379 -2.4379 5.3586 5.3586 5.6609 5.6609 6.0341 6.0341 6.1391 6.1391 6.7404 6.7404 6.8045 6.8045 6.9433 6.9433 7.0311 7.0311 7.8961 7.8961 7.9912 7.9912 8.4425 8.4425 8.4757 8.4757 11.3625 11.3625 11.5298 11.5298 12.1318 12.1318 12.1376 12.1376 12.3920 12.3920 12.4027 12.4027 13.7661 13.7661 13.9318 13.9318 14.3857 14.3857 14.4576 14.4576 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 1.0000 1.0000 0.5133 0.5133 0.4084 0.4084 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 0.3849 0.0851 ( 7794 PWs) bands (ev): -60.0213 -60.0213 -60.0201 -60.0201 -32.1026 -32.1026 -32.1024 -32.1024 -31.2026 -31.2026 -31.2024 -31.2024 -30.9944 -30.9944 -30.9933 -30.9933 -19.3745 -19.3745 -19.3744 -19.3744 -7.3615 -7.3615 -7.3503 -7.3503 -6.9200 -6.9200 -6.9150 -6.9150 -3.6172 -3.6172 -3.6008 -3.6008 -2.6550 -2.6550 -2.6440 -2.6440 -2.4423 -2.4423 -2.4394 -2.4394 5.4258 5.4258 5.5762 5.5762 6.0533 6.0533 6.1124 6.1124 6.7553 6.7553 6.7873 6.7873 6.9846 6.9846 7.0305 7.0305 7.9207 7.9207 7.9681 7.9681 8.4418 8.4418 8.4585 8.4585 11.4080 11.4080 11.4924 11.4924 12.1333 12.1333 12.1362 12.1362 12.3934 12.3934 12.4013 12.4013 13.8090 13.8090 13.8938 13.8938 14.4027 14.4027 14.4388 14.4388 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 1.0000 1.0000 0.4870 0.4870 0.4339 0.4339 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 0.5132-0.0000 ( 7800 PWs) bands (ev): -60.0181 -60.0181 -60.0169 -60.0169 -32.1180 -32.1180 -32.1179 -32.1179 -31.2242 -31.2242 -31.2240 -31.2240 -30.9929 -30.9929 -30.9917 -30.9917 -19.2749 -19.2749 -19.2748 -19.2748 -7.1661 -7.1661 -7.0843 -7.0843 -6.9808 -6.9808 -6.8959 -6.8959 -3.9700 -3.9700 -3.9576 -3.9576 -2.6914 -2.6914 -2.6671 -2.6671 -2.5154 -2.5154 -2.4981 -2.4981 4.8969 4.8969 5.2393 5.2393 6.0923 6.0923 6.2345 6.2345 6.7936 6.7936 6.8781 6.8781 6.9764 6.9764 7.2990 7.2990 7.7834 7.7834 7.8971 7.8971 7.9724 7.9724 8.2315 8.2315 11.2110 11.2110 11.4259 11.4259 12.1353 12.1353 12.1411 12.1411 12.3333 12.3333 12.3491 12.3491 14.0327 14.0327 14.0400 14.0400 14.4653 14.4653 14.5398 14.5398 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 1.0000 1.0000 0.4507 0.4507 0.3487 0.3487 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 0.5132 0.0851 ( 7804 PWs) bands (ev): -60.0181 -60.0181 -60.0174 -60.0174 -32.1180 -32.1180 -32.1179 -32.1179 -31.2242 -31.2242 -31.2240 -31.2240 -30.9930 -30.9930 -30.9919 -30.9919 -19.2749 -19.2749 -19.2748 -19.2748 -7.1512 -7.1512 -7.1132 -7.1132 -6.9511 -6.9511 -6.9115 -6.9115 -3.9669 -3.9669 -3.9607 -3.9607 -2.6849 -2.6849 -2.6727 -2.6727 -2.5115 -2.5115 -2.5029 -2.5029 4.9723 4.9723 5.1416 5.1416 6.1244 6.1244 6.1955 6.1955 6.8123 6.8123 6.8550 6.8550 7.0759 7.0759 7.2366 7.2366 7.8137 7.8137 7.8706 7.8706 8.0300 8.0300 8.1609 8.1609 11.2656 11.2656 11.3751 11.3751 12.1377 12.1377 12.1406 12.1406 12.3378 12.3378 12.3438 12.3438 14.0222 14.0222 14.0259 14.0259 14.4796 14.4796 14.5200 14.5200 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 1.0000 1.0000 0.4069 0.4069 0.3571 0.3571 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 = 0.1111 0.1925-0.0000 ( 7758 PWs) bands (ev): -60.0260 -60.0260 -60.0244 -60.0244 -32.0737 -32.0737 -32.0735 -32.0735 -31.1593 -31.1593 -31.1591 -31.1591 -30.9964 -30.9964 -30.9951 -30.9951 -19.5605 -19.5605 -19.5596 -19.5596 -7.8626 -7.8626 -7.7105 -7.7105 -6.9798 -6.9798 -6.7847 -6.7847 -2.8641 -2.8641 -2.8553 -2.8553 -2.6285 -2.6285 -2.5778 -2.5778 -2.2955 -2.2955 -2.2893 -2.2893 5.8589 5.8589 5.8613 5.8613 6.0172 6.0172 6.1174 6.1174 6.5174 6.5174 6.5242 6.5242 7.5674 7.5674 7.7483 7.7483 8.2306 8.2306 8.2532 8.2532 8.6789 8.6789 8.8135 8.8135 11.7243 11.7243 11.7380 11.7380 11.7629 11.7629 11.7889 11.7889 12.4501 12.4501 12.5114 12.5114 13.7914 13.7914 14.0429 14.0429 14.2780 14.2780 14.3354 14.3354 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 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 = 0.1111 0.1925 0.0851 ( 7788 PWs) bands (ev): -60.0273 -60.0273 -60.0262 -60.0262 -32.0739 -32.0739 -32.0737 -32.0737 -31.1595 -31.1595 -31.1593 -31.1593 -30.9966 -30.9966 -30.9956 -30.9956 -19.5603 -19.5603 -19.5598 -19.5598 -7.8300 -7.8300 -7.7550 -7.7550 -6.9247 -6.9247 -6.8283 -6.8283 -2.8634 -2.8634 -2.8569 -2.8569 -2.6153 -2.6153 -2.5900 -2.5900 -2.2948 -2.2948 -2.2900 -2.2900 5.8497 5.8497 5.8513 5.8513 6.0521 6.0521 6.1010 6.1010 6.5191 6.5191 6.5225 6.5225 7.6046 7.6046 7.6936 7.6936 8.2421 8.2421 8.2559 8.2559 8.7117 8.7117 8.7796 8.7796 11.7317 11.7317 11.7432 11.7432 11.7546 11.7546 11.7723 11.7723 12.4626 12.4626 12.4921 12.4921 13.8340 13.8340 13.9506 13.9506 14.3150 14.3150 14.3352 14.3352 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 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 = 0.1111 0.3208-0.0000 ( 7798 PWs) bands (ev): -60.0230 -60.0230 -60.0222 -60.0222 -32.0947 -32.0947 -32.0945 -32.0945 -31.1915 -31.1915 -31.1912 -31.1912 -30.9957 -30.9957 -30.9947 -30.9947 -19.4236 -19.4236 -19.4232 -19.4232 -7.5017 -7.5017 -7.4366 -7.4366 -6.9366 -6.9366 -6.8759 -6.8759 -3.3753 -3.3753 -3.3430 -3.3430 -2.6578 -2.6578 -2.6476 -2.6476 -2.4722 -2.4722 -2.4677 -2.4677 5.6593 5.6593 5.9146 5.9146 6.0239 6.0239 6.0932 6.0932 6.6121 6.6121 6.7009 6.7009 7.0359 7.0359 7.1444 7.1444 7.7625 7.7625 7.8546 7.8546 8.5975 8.5975 8.6421 8.6421 11.6402 11.6402 11.7337 11.7337 12.0382 12.0382 12.0666 12.0666 12.3905 12.3905 12.4106 12.4106 13.7784 13.7784 13.9073 13.9073 14.2232 14.2232 14.2715 14.2715 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 1.0000 1.0000 0.9990 0.9990 0.9922 0.9922 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 = 0.1111 0.3208 0.0851 ( 7795 PWs) bands (ev): -60.0228 -60.0228 -60.0221 -60.0221 -32.0947 -32.0947 -32.0945 -32.0945 -31.1915 -31.1915 -31.1912 -31.1912 -30.9957 -30.9957 -30.9946 -30.9946 -19.4235 -19.4235 -19.4233 -19.4233 -7.4867 -7.4867 -7.4543 -7.4543 -6.9199 -6.9199 -6.8898 -6.8898 -3.3685 -3.3685 -3.3501 -3.3501 -2.6565 -2.6565 -2.6489 -2.6489 -2.4717 -2.4717 -2.4682 -2.4682 5.7195 5.7195 5.8553 5.8553 6.0156 6.0156 6.0659 6.0659 6.6631 6.6631 6.7006 6.7006 7.0492 7.0492 7.1068 7.1068 7.7920 7.7920 7.8378 7.8378 8.6063 8.6063 8.6288 8.6288 11.6650 11.6650 11.7113 11.7113 12.0458 12.0458 12.0597 12.0597 12.3956 12.3956 12.4043 12.4043 13.8024 13.8024 13.8661 13.8661 14.2460 14.2460 14.2702 14.2702 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 1.0000 1.0000 0.9983 0.9983 0.9953 0.9953 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 = 0.1111 0.4491-0.0000 ( 7822 PWs) bands (ev): -60.0206 -60.0206 -60.0184 -60.0184 -32.1138 -32.1138 -32.1135 -32.1135 -31.2193 -31.2193 -31.2189 -31.2189 -30.9946 -30.9946 -30.9935 -30.9935 -19.2989 -19.2989 -19.2987 -19.2987 -7.1986 -7.1986 -7.1544 -7.1544 -6.9606 -6.9606 -6.9030 -6.9030 -3.8030 -3.8030 -3.7802 -3.7802 -2.7431 -2.7431 -2.7295 -2.7295 -2.5646 -2.5646 -2.5435 -2.5435 5.2331 5.2331 5.5004 5.5004 6.0408 6.0408 6.0456 6.0456 6.7726 6.7726 6.8931 6.8931 7.0347 7.0347 7.1859 7.1859 7.5373 7.5373 7.6424 7.6424 8.2195 8.2195 8.2529 8.2529 11.4673 11.4673 11.6192 11.6192 12.1509 12.1509 12.1518 12.1518 12.3139 12.3139 12.3215 12.3215 13.9857 13.9857 13.9912 13.9912 14.3146 14.3146 14.3354 14.3354 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 1.0000 1.0000 0.2067 0.2067 0.1956 0.1956 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 = 0.1111 0.4491 0.0851 ( 7806 PWs) bands (ev): -60.0192 -60.0192 -60.0183 -60.0183 -32.1137 -32.1137 -32.1135 -32.1135 -31.2191 -31.2191 -31.2189 -31.2189 -30.9944 -30.9944 -30.9933 -30.9933 -19.2988 -19.2988 -19.2988 -19.2988 -7.1892 -7.1892 -7.1675 -7.1675 -6.9441 -6.9441 -6.9157 -6.9157 -3.7996 -3.7996 -3.7836 -3.7836 -2.7425 -2.7425 -2.7297 -2.7297 -2.5595 -2.5595 -2.5489 -2.5489 5.2903 5.2903 5.4217 5.4217 6.0424 6.0424 6.0616 6.0616 6.8006 6.8006 6.8577 6.8577 7.0810 7.0810 7.1479 7.1479 7.5710 7.5710 7.6210 7.6210 8.2226 8.2226 8.2409 8.2409 11.5061 11.5061 11.5832 11.5832 12.1527 12.1527 12.1533 12.1533 12.3172 12.3172 12.3222 12.3222 13.9885 13.9885 13.9921 13.9921 14.3191 14.3191 14.3299 14.3299 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 1.0000 1.0000 0.1857 0.1857 0.1784 0.1784 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 = 0.1111 0.5774-0.0000 ( 7818 PWs) bands (ev): -60.0183 -60.0183 -60.0168 -60.0168 -32.1214 -32.1214 -32.1211 -32.1211 -31.2300 -31.2300 -31.2297 -31.2297 -30.9938 -30.9938 -30.9927 -30.9927 -19.2484 -19.2484 -19.2483 -19.2483 -7.1123 -7.1123 -7.0088 -7.0088 -6.9901 -6.9901 -6.8896 -6.8896 -3.9615 -3.9615 -3.9474 -3.9474 -2.7945 -2.7945 -2.7803 -2.7803 -2.5819 -2.5819 -2.5542 -2.5542 4.9817 4.9817 5.2869 5.2869 6.0784 6.0784 6.1143 6.1143 6.8566 6.8566 6.9306 6.9306 7.0382 7.0382 7.2943 7.2943 7.5269 7.5269 7.6368 7.6368 7.9068 7.9068 8.0969 8.0969 11.3726 11.3726 11.5376 11.5376 12.1457 12.1457 12.1491 12.1491 12.3074 12.3074 12.3103 12.3103 14.0606 14.0606 14.1239 14.1239 14.3491 14.3491 14.3919 14.3919 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 1.0000 1.0000 0.2755 0.2755 0.2287 0.2287 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 = 0.1111 0.5774 0.0851 ( 7808 PWs) bands (ev): -60.0173 -60.0173 -60.0167 -60.0167 -32.1213 -32.1213 -32.1211 -32.1211 -31.2299 -31.2299 -31.2296 -31.2296 -30.9937 -30.9937 -30.9926 -30.9926 -19.2484 -19.2484 -19.2483 -19.2483 -7.0972 -7.0972 -7.0562 -7.0562 -6.9435 -6.9435 -6.9039 -6.9039 -3.9616 -3.9616 -3.9475 -3.9475 -2.7943 -2.7943 -2.7805 -2.7805 -2.5750 -2.5750 -2.5611 -2.5611 5.0473 5.0473 5.1976 5.1976 6.0941 6.0941 6.1146 6.1146 6.8721 6.8721 6.9055 6.9055 7.1189 7.1189 7.2434 7.2434 7.5425 7.5425 7.5986 7.5986 7.9599 7.9599 8.0539 8.0539 11.4145 11.4145 11.4968 11.4968 12.1490 12.1490 12.1517 12.1517 12.3065 12.3065 12.3086 12.3086 14.0691 14.0691 14.0979 14.0979 14.3670 14.3670 14.3878 14.3878 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 1.0000 1.0000 0.2298 0.2298 0.1973 0.1973 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 = 0.2222 0.3849-0.0000 ( 7790 PWs) bands (ev): -60.0196 -60.0196 -60.0170 -60.0170 -32.1115 -32.1115 -32.1111 -32.1111 -31.2169 -31.2169 -31.2164 -31.2164 -30.9956 -30.9956 -30.9944 -30.9944 -19.3085 -19.3085 -19.3084 -19.3084 -7.2088 -7.2088 -7.1830 -7.1830 -6.9492 -6.9492 -6.9061 -6.9061 -3.6521 -3.6521 -3.6233 -3.6233 -2.8727 -2.8727 -2.8463 -2.8463 -2.5866 -2.5866 -2.5677 -2.5677 5.7339 5.7339 5.7418 5.7418 5.7539 5.7539 6.0158 6.0158 6.7045 6.7045 6.7753 6.7753 7.0993 7.0993 7.1480 7.1480 7.2637 7.2637 7.4438 7.4438 8.2448 8.2448 8.3704 8.3704 11.7442 11.7442 11.8032 11.8032 12.1434 12.1434 12.1897 12.1897 12.2577 12.2577 12.2611 12.2611 13.9516 13.9516 14.0500 14.0500 14.0860 14.0860 14.2088 14.2088 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 1.0000 1.0000 0.3116 0.3116 0.0147 0.0147 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0851 ( 7800 PWs) bands (ev): -60.0191 -60.0191 -60.0185 -60.0185 -32.1114 -32.1114 -32.1113 -32.1113 -31.2169 -31.2169 -31.2166 -31.2166 -30.9956 -30.9956 -30.9945 -30.9945 -19.3085 -19.3085 -19.3084 -19.3084 -7.2031 -7.2031 -7.1903 -7.1903 -6.9377 -6.9377 -6.9161 -6.9161 -3.6503 -3.6503 -3.6249 -3.6249 -2.8720 -2.8720 -2.8469 -2.8469 -2.5820 -2.5820 -2.5723 -2.5723 5.6912 5.6912 5.7087 5.7087 5.8681 5.8681 5.9786 5.9786 6.7364 6.7364 6.7781 6.7781 7.0608 7.0608 7.0668 7.0668 7.3575 7.3575 7.4291 7.4291 8.2783 8.2783 8.3409 8.3409 11.7563 11.7563 11.7873 11.7873 12.1539 12.1539 12.1781 12.1781 12.2559 12.2559 12.2618 12.2618 13.9738 13.9738 14.0433 14.0433 14.0965 14.0965 14.1754 14.1754 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 1.0000 1.0000 0.1728 0.1728 0.0340 0.0340 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 7802 PWs) bands (ev): -60.0167 -60.0167 -60.0157 -60.0157 -32.1222 -32.1222 -32.1220 -32.1220 -31.2334 -31.2334 -31.2331 -31.2331 -30.9956 -30.9956 -30.9945 -30.9945 -19.2316 -19.2316 -19.2316 -19.2316 -7.0610 -7.0610 -6.9927 -6.9927 -6.9610 -6.9610 -6.8878 -6.8878 -3.7994 -3.7994 -3.7603 -3.7603 -3.1134 -3.1134 -3.0750 -3.0750 -2.5928 -2.5928 -2.5762 -2.5762 5.4381 5.4381 5.6107 5.6107 5.8764 5.8764 6.0270 6.0270 6.5499 6.5499 6.7292 6.7292 7.0747 7.0747 7.3038 7.3038 7.3071 7.3071 7.4669 7.4669 7.8578 7.8578 7.9730 7.9730 11.6463 11.6463 11.6857 11.6857 12.1958 12.1958 12.1982 12.1982 12.2748 12.2748 12.2901 12.2901 14.0691 14.0691 14.1036 14.1036 14.1860 14.1860 14.2125 14.2125 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 1.0000 1.0000 0.0095 0.0095 0.0080 0.0080 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 = 0.2222 0.5132 0.0851 ( 7792 PWs) bands (ev): -60.0161 -60.0161 -60.0153 -60.0153 -32.1221 -32.1221 -32.1220 -32.1220 -31.2333 -31.2333 -31.2330 -31.2330 -30.9955 -30.9955 -30.9944 -30.9944 -19.2316 -19.2316 -19.2316 -19.2316 -7.0504 -7.0504 -7.0216 -7.0216 -6.9311 -6.9311 -6.8994 -6.8994 -3.7994 -3.7994 -3.7604 -3.7604 -3.1131 -3.1131 -3.0754 -3.0754 -2.5887 -2.5887 -2.5802 -2.5802 5.4662 5.4662 5.5463 5.5463 5.9371 5.9371 6.0076 6.0076 6.5906 6.5906 6.6769 6.6769 7.1201 7.1201 7.2043 7.2043 7.3864 7.3864 7.4381 7.4381 7.8925 7.8925 7.9487 7.9487 11.6571 11.6571 11.6767 11.6767 12.1982 12.1982 12.2016 12.2016 12.2793 12.2793 12.2872 12.2872 14.0793 14.0793 14.1160 14.1160 14.1722 14.1722 14.2054 14.2054 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 1.0000 1.0000 0.0080 0.0080 0.0062 0.0062 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 = 0.3333 0.5774-0.0000 ( 7794 PWs) bands (ev): -60.0161 -60.0161 -60.0133 -60.0133 -32.1254 -32.1254 -32.1249 -32.1249 -31.2393 -31.2393 -31.2386 -31.2386 -30.9962 -30.9962 -30.9950 -30.9950 -19.2049 -19.2049 -19.2048 -19.2048 -7.0040 -7.0040 -7.0013 -7.0013 -6.8867 -6.8867 -6.8785 -6.8785 -3.6926 -3.6926 -3.5172 -3.5172 -3.5128 -3.5128 -3.3401 -3.3401 -2.5858 -2.5858 -2.5835 -2.5835 5.7890 5.7890 5.7948 5.7948 5.9890 5.9890 6.0042 6.0042 6.0127 6.0127 6.2414 6.2414 7.3550 7.3550 7.3609 7.3609 7.4079 7.4079 7.5283 7.5283 7.5406 7.5406 7.7232 7.7232 11.6538 11.6538 11.6812 11.6812 12.2465 12.2465 12.2525 12.2525 12.2922 12.2922 12.2985 12.2985 14.1115 14.1115 14.1194 14.1194 14.1488 14.1488 14.1568 14.1568 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 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 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 = 0.3333 0.5774 0.0851 ( 7767 PWs) bands (ev): -60.0145 -60.0145 -60.0124 -60.0124 -32.1251 -32.1251 -32.1248 -32.1248 -31.2388 -31.2388 -31.2385 -31.2385 -30.9961 -30.9961 -30.9948 -30.9948 -19.2048 -19.2048 -19.2048 -19.2048 -7.0040 -7.0040 -7.0013 -7.0013 -6.8867 -6.8867 -6.8784 -6.8784 -3.6926 -3.6926 -3.5172 -3.5172 -3.5129 -3.5129 -3.3401 -3.3401 -2.5857 -2.5857 -2.5834 -2.5834 5.7605 5.7605 5.7677 5.7677 6.0427 6.0427 6.0433 6.0433 6.0496 6.0496 6.1677 6.1677 7.3213 7.3213 7.3266 7.3266 7.4973 7.4973 7.5536 7.5536 7.5660 7.5660 7.6532 7.6532 11.6651 11.6651 11.6684 11.6684 12.2527 12.2527 12.2532 12.2532 12.2987 12.2987 12.2990 12.2990 14.0807 14.0807 14.0898 14.0898 14.1877 14.1877 14.1946 14.1946 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 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 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 0.1283-0.0851 ( 7774 PWs) bands (ev): -60.0295 -60.0295 -60.0285 -60.0285 -32.0607 -32.0607 -32.0605 -32.0605 -31.1384 -31.1384 -31.1382 -31.1382 -30.9967 -30.9967 -30.9956 -30.9956 -19.6469 -19.6469 -19.6463 -19.6463 -8.0415 -8.0415 -7.9456 -7.9456 -6.9317 -6.9317 -6.7924 -6.7924 -2.7311 -2.7311 -2.6723 -2.6723 -2.3915 -2.3915 -2.3854 -2.3854 -2.1604 -2.1604 -2.1600 -2.1600 5.6264 5.6264 5.8072 5.8072 6.1686 6.1686 6.2223 6.2223 6.4074 6.4074 6.4133 6.4133 8.2624 8.2624 8.3120 8.3120 8.5253 8.5253 8.6669 8.6669 8.6748 8.6748 8.7306 8.7306 11.5227 11.5227 11.5399 11.5399 11.6507 11.6507 11.6575 11.6575 12.4443 12.4443 12.4867 12.4867 14.0896 14.0896 14.1943 14.1943 14.4407 14.4407 14.4502 14.4502 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 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 0.2566-0.0851 ( 7787 PWs) bands (ev): -60.0257 -60.0257 -60.0251 -60.0251 -32.0798 -32.0798 -32.0796 -32.0796 -31.1687 -31.1687 -31.1684 -31.1684 -30.9962 -30.9962 -30.9952 -30.9952 -19.5220 -19.5220 -19.5216 -19.5216 -7.7351 -7.7351 -7.6710 -7.6710 -6.9229 -6.9229 -6.8455 -6.8455 -3.0338 -3.0338 -3.0200 -3.0200 -2.6358 -2.6358 -2.6147 -2.6147 -2.3086 -2.3086 -2.3074 -2.3074 5.7759 5.7759 5.8998 5.8998 6.0523 6.0523 6.0792 6.0792 6.5882 6.5882 6.6050 6.6050 7.2677 7.2677 7.3971 7.3971 8.2384 8.2384 8.2697 8.2697 8.7056 8.7056 8.7441 8.7441 11.5282 11.5282 11.5689 11.5689 11.9800 11.9800 11.9857 11.9857 12.4585 12.4585 12.4836 12.4836 13.7154 13.7154 13.8784 13.8784 14.3713 14.3713 14.3976 14.3976 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 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 0.3849-0.0851 ( 7794 PWs) bands (ev): -60.0213 -60.0213 -60.0201 -60.0201 -32.1026 -32.1026 -32.1024 -32.1024 -31.2026 -31.2026 -31.2023 -31.2023 -30.9944 -30.9944 -30.9933 -30.9933 -19.3745 -19.3745 -19.3744 -19.3744 -7.3615 -7.3615 -7.3503 -7.3503 -6.9200 -6.9200 -6.9150 -6.9150 -3.6172 -3.6172 -3.6008 -3.6008 -2.6550 -2.6550 -2.6440 -2.6440 -2.4423 -2.4423 -2.4394 -2.4394 5.4258 5.4258 5.5762 5.5762 6.0533 6.0533 6.1124 6.1124 6.7553 6.7553 6.7873 6.7873 6.9846 6.9846 7.0305 7.0305 7.9207 7.9207 7.9681 7.9681 8.4418 8.4418 8.4585 8.4585 11.4080 11.4080 11.4924 11.4924 12.1333 12.1333 12.1362 12.1362 12.3934 12.3934 12.4013 12.4013 13.8090 13.8090 13.8938 13.8938 14.4027 14.4027 14.4387 14.4387 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 1.0000 1.0000 0.4872 0.4872 0.4337 0.4337 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 0.5132-0.0851 ( 7804 PWs) bands (ev): -60.0181 -60.0181 -60.0174 -60.0174 -32.1180 -32.1180 -32.1179 -32.1179 -31.2242 -31.2242 -31.2240 -31.2240 -30.9930 -30.9930 -30.9919 -30.9919 -19.2749 -19.2749 -19.2748 -19.2748 -7.1512 -7.1512 -7.1132 -7.1132 -6.9511 -6.9511 -6.9115 -6.9115 -3.9669 -3.9669 -3.9607 -3.9607 -2.6849 -2.6849 -2.6727 -2.6727 -2.5115 -2.5115 -2.5029 -2.5029 4.9723 4.9723 5.1416 5.1416 6.1244 6.1244 6.1955 6.1955 6.8123 6.8123 6.8550 6.8550 7.0759 7.0759 7.2366 7.2366 7.8137 7.8137 7.8706 7.8706 8.0300 8.0300 8.1609 8.1609 11.2656 11.2656 11.3750 11.3750 12.1377 12.1377 12.1406 12.1406 12.3378 12.3378 12.3438 12.3438 14.0222 14.0222 14.0259 14.0259 14.4796 14.4796 14.5200 14.5200 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 1.0000 1.0000 0.4066 0.4066 0.3574 0.3574 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 =-0.1111 0.3208-0.0851 ( 7795 PWs) bands (ev): -60.0228 -60.0228 -60.0221 -60.0221 -32.0947 -32.0947 -32.0945 -32.0945 -31.1915 -31.1915 -31.1912 -31.1912 -30.9957 -30.9957 -30.9946 -30.9946 -19.4235 -19.4235 -19.4233 -19.4233 -7.4867 -7.4867 -7.4543 -7.4543 -6.9199 -6.9199 -6.8898 -6.8898 -3.3685 -3.3685 -3.3501 -3.3501 -2.6565 -2.6565 -2.6489 -2.6489 -2.4717 -2.4717 -2.4682 -2.4682 5.7195 5.7195 5.8553 5.8553 6.0156 6.0156 6.0659 6.0659 6.6631 6.6631 6.7006 6.7006 7.0492 7.0492 7.1068 7.1068 7.7920 7.7920 7.8378 7.8378 8.6063 8.6063 8.6288 8.6288 11.6650 11.6650 11.7113 11.7113 12.0458 12.0458 12.0597 12.0597 12.3956 12.3956 12.4044 12.4044 13.8024 13.8024 13.8661 13.8661 14.2461 14.2461 14.2701 14.2701 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 1.0000 1.0000 0.9983 0.9983 0.9953 0.9953 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 =-0.1111 0.4491-0.0851 ( 7806 PWs) bands (ev): -60.0192 -60.0192 -60.0183 -60.0183 -32.1137 -32.1137 -32.1135 -32.1135 -31.2191 -31.2191 -31.2189 -31.2189 -30.9944 -30.9944 -30.9933 -30.9933 -19.2988 -19.2988 -19.2988 -19.2988 -7.1892 -7.1892 -7.1675 -7.1675 -6.9441 -6.9441 -6.9157 -6.9157 -3.7996 -3.7996 -3.7836 -3.7836 -2.7425 -2.7425 -2.7297 -2.7297 -2.5595 -2.5595 -2.5489 -2.5489 5.2903 5.2903 5.4217 5.4217 6.0424 6.0424 6.0616 6.0616 6.8006 6.8006 6.8577 6.8577 7.0810 7.0810 7.1479 7.1479 7.5710 7.5710 7.6210 7.6210 8.2226 8.2226 8.2409 8.2409 11.5061 11.5061 11.5832 11.5832 12.1527 12.1527 12.1533 12.1533 12.3172 12.3172 12.3222 12.3222 13.9885 13.9885 13.9922 13.9922 14.3191 14.3191 14.3298 14.3298 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 1.0000 1.0000 0.1857 0.1857 0.1784 0.1784 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 =-0.2222 0.5132-0.0851 ( 7792 PWs) bands (ev): -60.0161 -60.0161 -60.0153 -60.0153 -32.1221 -32.1221 -32.1220 -32.1220 -31.2333 -31.2333 -31.2330 -31.2330 -30.9955 -30.9955 -30.9944 -30.9944 -19.2316 -19.2316 -19.2316 -19.2316 -7.0504 -7.0504 -7.0216 -7.0216 -6.9311 -6.9311 -6.8994 -6.8994 -3.7994 -3.7994 -3.7604 -3.7604 -3.1131 -3.1131 -3.0754 -3.0754 -2.5887 -2.5887 -2.5802 -2.5802 5.4662 5.4662 5.5463 5.5463 5.9371 5.9371 6.0076 6.0076 6.5906 6.5906 6.6769 6.6769 7.1201 7.1201 7.2043 7.2043 7.3863 7.3863 7.4381 7.4381 7.8925 7.8925 7.9487 7.9487 11.6571 11.6571 11.6767 11.6767 12.1982 12.1982 12.2016 12.2016 12.2793 12.2793 12.2872 12.2872 14.0792 14.0792 14.1162 14.1162 14.1720 14.1720 14.2055 14.2055 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 1.0000 1.0000 0.0080 0.0080 0.0062 0.0062 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 12.1326 ev ! total energy = -590.02813318 Ry Harris-Foulkes estimate = -590.02813318 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.21050695 Ry hartree contribution = 174.94022266 Ry xc contribution = -92.08413860 Ry ewald contribution = -394.67272975 Ry smearing contrib. (-TS) = -0.00098053 Ry convergence has been achieved in 19 iterations Writing output data file KCrO2.save init_run : 2.78s CPU 3.09s WALL ( 1 calls) electrons : 137.06s CPU 140.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.67s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.95s CPU 120.67s WALL ( 19 calls) sum_band : 17.74s CPU 18.00s WALL ( 19 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.06s CPU 0.07s WALL ( 20 calls) newd : 1.20s CPU 1.21s WALL ( 20 calls) mix_rho : 0.10s CPU 0.09s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.54s WALL ( 1209 calls) cegterg : 111.44s CPU 112.69s WALL ( 589 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.71s WALL ( 589 calls) addusdens : 0.54s CPU 0.55s WALL ( 19 calls) Called by *egterg: h_psi : 70.02s CPU 70.88s WALL ( 2119 calls) s_psi : 6.13s CPU 6.13s WALL ( 2119 calls) g_psi : 0.16s CPU 0.19s WALL ( 1499 calls) cdiaghg : 21.72s CPU 21.91s WALL ( 2088 calls) cegterg:over : 4.86s CPU 4.79s WALL ( 1499 calls) cegterg:upda : 3.73s CPU 3.91s WALL ( 1499 calls) cegterg:last : 1.60s CPU 1.67s WALL ( 592 calls) cdiaghg:chol : 1.23s CPU 1.30s WALL ( 2088 calls) cdiaghg:inve : 0.90s CPU 0.84s WALL ( 2088 calls) cdiaghg:para : 1.47s CPU 1.57s WALL ( 4176 calls) Called by h_psi: h_psi:vloc : 58.20s CPU 59.07s WALL ( 2119 calls) h_psi:vnl : 11.52s CPU 11.50s WALL ( 2119 calls) add_vuspsi : 5.82s CPU 5.92s WALL ( 2119 calls) General routines calbec : 7.95s CPU 7.87s WALL ( 2708 calls) fft : 0.15s CPU 0.14s WALL ( 604 calls) ffts : 0.04s CPU 0.04s WALL ( 156 calls) fftw : 66.06s CPU 67.35s WALL ( 575272 calls) interpolate : 0.08s CPU 0.08s WALL ( 156 calls) Parallel routines fft_scatter : 20.94s CPU 21.32s WALL ( 576032 calls) PWSCF : 2m24.46s CPU 2m30.41s WALL This run was terminated on: 17:28:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=