Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:24 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 18 5 1895 1424 226 Max 22 19 7 1910 1447 238 Sum 769 649 199 68341 51661 8327 bravais-lattice index = 14 lattice parameter (alat) = 7.1999 a.u. unit-cell volume = 1264.8958 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 217.0000 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)= 7.199856 celldm(2)= 1.000000 celldm(3)= 3.913386 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 3.913386 ) 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 0.255533 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) In 13.00 114.81800 In( 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 0.0851777), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0851777), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0851777), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0851777), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0851777), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0851777), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0851777), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0851777), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0851777), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0851777), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0851777), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0851777), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0851777), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0851777), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0851777), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0851777), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0851777), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0851777), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0851777), 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: 68341 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 51661 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 386, 92) NL pseudopotentials 0.80 Mb ( 193, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1897) G-vector shells 0.01 Mb ( 871) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 386, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.99004, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.8 secs total energy = -596.93232354 Ry Harris-Foulkes estimate = -597.42621264 Ry estimated scf accuracy < 0.65480739 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 4.1 total cpu time spent up to now is 30.5 secs total energy = -596.80893463 Ry Harris-Foulkes estimate = -597.50243046 Ry estimated scf accuracy < 1.66265745 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 4.2 total cpu time spent up to now is 39.6 secs total energy = -597.21152485 Ry Harris-Foulkes estimate = -597.26640285 Ry estimated scf accuracy < 0.16668596 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.7 total cpu time spent up to now is 47.4 secs total energy = -597.21500691 Ry Harris-Foulkes estimate = -597.23880916 Ry estimated scf accuracy < 0.92726703 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs total energy = -597.22249824 Ry Harris-Foulkes estimate = -597.23083203 Ry estimated scf accuracy < 0.10184374 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.5 total cpu time spent up to now is 61.3 secs total energy = -597.22591413 Ry Harris-Foulkes estimate = -597.22597172 Ry estimated scf accuracy < 0.00025162 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 6.3 total cpu time spent up to now is 75.1 secs total energy = -597.22596302 Ry Harris-Foulkes estimate = -597.22626646 Ry estimated scf accuracy < 0.00134642 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 3.5 total cpu time spent up to now is 83.3 secs total energy = -597.22607859 Ry Harris-Foulkes estimate = -597.22611718 Ry estimated scf accuracy < 0.00010183 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 90.4 secs total energy = -597.22609666 Ry Harris-Foulkes estimate = -597.22609706 Ry estimated scf accuracy < 0.00000374 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 97.6 secs total energy = -597.22609695 Ry Harris-Foulkes estimate = -597.22609701 Ry estimated scf accuracy < 0.00000043 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 104.6 secs total energy = -597.22609699 Ry Harris-Foulkes estimate = -597.22609700 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 1.8 total cpu time spent up to now is 111.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6499 PWs) bands (ev): -6.4501 -6.4501 -6.4483 -6.4483 -6.4203 -6.4203 -6.4201 -6.4201 -5.8680 -5.8680 -5.8538 -5.8538 -5.5783 -5.5783 -5.5757 -5.5757 -5.5113 -5.5113 -5.5111 -5.5111 -5.2398 -5.2398 -5.2104 -5.2104 -3.9985 -3.9985 -3.9983 -3.9983 -3.9968 -3.9968 -3.9026 -3.9026 -3.8111 -3.8111 -3.7837 -3.7837 -1.8672 -1.8672 -1.8670 -1.8670 -1.7620 -1.7620 -1.7611 -1.7611 -1.6932 -1.6932 -1.6931 -1.6931 1.1717 1.1717 1.7751 1.7751 3.7444 3.7444 5.3448 5.3448 6.3581 6.3581 6.8327 6.8327 6.8339 6.8339 6.9522 6.9522 6.9652 6.9652 7.2545 7.2545 7.2794 7.2794 7.2806 7.2806 7.3049 7.3049 8.3057 8.3057 9.8488 9.8488 11.4309 11.4309 11.5306 11.5306 11.6219 11.6219 12.7471 12.7471 13.3594 13.3595 13.3767 13.3767 13.5323 13.6001 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 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 0.0852 ( 6492 PWs) bands (ev): -6.4497 -6.4497 -6.4488 -6.4488 -6.4203 -6.4203 -6.4200 -6.4200 -5.8644 -5.8644 -5.8573 -5.8573 -5.5776 -5.5776 -5.5763 -5.5763 -5.5113 -5.5113 -5.5111 -5.5111 -5.2330 -5.2330 -5.2183 -5.2183 -3.9984 -3.9984 -3.9983 -3.9983 -3.9703 -3.9703 -3.9225 -3.9225 -3.8071 -3.8071 -3.7942 -3.7942 -1.8672 -1.8672 -1.8671 -1.8671 -1.7618 -1.7618 -1.7613 -1.7613 -1.6932 -1.6932 -1.6932 -1.6932 1.2941 1.2941 1.5866 1.5866 4.0788 4.0788 4.7953 4.7953 6.8092 6.8092 6.8305 6.8305 6.9553 6.9553 6.9618 6.9618 6.9752 6.9752 7.2608 7.2608 7.2733 7.2733 7.2868 7.2868 7.2990 7.2990 7.8151 7.8151 10.2940 10.2940 10.9945 10.9945 11.6241 11.6241 11.6287 11.6287 12.8882 12.8882 13.1668 13.1668 13.4710 13.4711 13.6177 13.6178 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 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 0.1283-0.0000 ( 6469 PWs) bands (ev): -6.4561 -6.4561 -6.4554 -6.4554 -6.4195 -6.4195 -6.4190 -6.4190 -5.8331 -5.8331 -5.8239 -5.8239 -5.5782 -5.5782 -5.5751 -5.5751 -5.5327 -5.5327 -5.5321 -5.5321 -5.2053 -5.2053 -5.1756 -5.1756 -3.9987 -3.9987 -3.9927 -3.9927 -3.9395 -3.9395 -3.9125 -3.9125 -3.6867 -3.6867 -3.6026 -3.6026 -1.8581 -1.8581 -1.8572 -1.8572 -1.7512 -1.7512 -1.7504 -1.7504 -1.6998 -1.6998 -1.6953 -1.6953 1.3244 1.3244 1.8927 1.8927 3.7653 3.7653 4.9018 4.9018 5.8372 5.8372 6.3494 6.3494 6.4275 6.4275 6.4876 6.4876 6.5186 6.5186 7.1383 7.1383 7.2187 7.2187 7.4470 7.4470 7.4800 7.4800 8.2327 8.2327 10.6004 10.6004 11.3866 11.3866 11.8418 11.8418 12.1503 12.1503 12.4550 12.4550 12.8005 12.8005 13.4858 13.4859 13.4980 13.4980 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 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 0.1283 0.0852 ( 6472 PWs) bands (ev): -6.4559 -6.4559 -6.4556 -6.4556 -6.4194 -6.4194 -6.4191 -6.4191 -5.8308 -5.8308 -5.8262 -5.8262 -5.5774 -5.5774 -5.5759 -5.5759 -5.5326 -5.5326 -5.5322 -5.5322 -5.1983 -5.1983 -5.1835 -5.1835 -3.9972 -3.9972 -3.9944 -3.9944 -3.9311 -3.9311 -3.9178 -3.9178 -3.6672 -3.6672 -3.6251 -3.6251 -1.8578 -1.8578 -1.8574 -1.8574 -1.7510 -1.7510 -1.7506 -1.7506 -1.6987 -1.6987 -1.6965 -1.6965 1.4411 1.4411 1.7173 1.7173 4.0449 4.0449 4.5907 4.5907 5.9282 5.9282 6.1040 6.1040 6.4878 6.4878 6.4996 6.4996 6.7699 6.7699 6.9983 6.9983 7.4426 7.4426 7.4702 7.4702 7.4995 7.4995 7.9677 7.9677 10.8400 10.8400 11.2323 11.2323 11.8943 11.8943 12.0492 12.0492 12.4987 12.4987 12.6487 12.6487 13.5016 13.5016 13.6032 13.6032 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 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 0.2566-0.0000 ( 6439 PWs) bands (ev): -6.5408 -6.5408 -6.5396 -6.5396 -6.3912 -6.3912 -6.3909 -6.3909 -5.7771 -5.7771 -5.7754 -5.7754 -5.5753 -5.5753 -5.5735 -5.5735 -5.5093 -5.5093 -5.5082 -5.5082 -5.0379 -5.0379 -5.0106 -5.0106 -3.9893 -3.9893 -3.9799 -3.9799 -3.9159 -3.9159 -3.9028 -3.9028 -3.3123 -3.3123 -3.2222 -3.2222 -1.8425 -1.8425 -1.8392 -1.8392 -1.7260 -1.7260 -1.7177 -1.7177 -1.7079 -1.7079 -1.6917 -1.6917 1.7853 1.7853 2.1802 2.1802 3.5324 3.5324 3.8876 3.8876 4.7227 4.7227 5.4052 5.4052 5.8626 5.8626 5.9079 5.9079 5.9996 5.9996 7.0340 7.0340 7.1263 7.1263 7.5138 7.5138 7.5866 7.5866 7.9095 7.9095 10.6472 10.6472 10.9250 10.9250 11.6391 11.6391 11.9895 11.9895 12.2592 12.2592 12.8456 12.8456 13.3059 13.3059 13.6824 13.6824 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 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 0.2566 0.0852 ( 6456 PWs) bands (ev): -6.5405 -6.5405 -6.5399 -6.5399 -6.3912 -6.3912 -6.3909 -6.3909 -5.7767 -5.7767 -5.7758 -5.7758 -5.5749 -5.5749 -5.5740 -5.5740 -5.5091 -5.5091 -5.5085 -5.5085 -5.0312 -5.0312 -5.0175 -5.0175 -3.9868 -3.9868 -3.9821 -3.9821 -3.9132 -3.9132 -3.9066 -3.9066 -3.2893 -3.2893 -3.2443 -3.2443 -1.8417 -1.8417 -1.8401 -1.8401 -1.7228 -1.7228 -1.7188 -1.7188 -1.7053 -1.7053 -1.6971 -1.6971 1.8729 1.8729 2.0680 2.0680 3.6176 3.6176 3.7871 3.7871 4.8964 4.8964 5.2188 5.2188 5.8783 5.8783 5.8994 5.8994 6.1880 6.1880 6.5934 6.5934 7.4997 7.4997 7.5532 7.5532 7.5674 7.5674 7.8141 7.8141 10.7325 10.7325 10.9258 10.9258 11.5374 11.5374 11.8101 11.8101 12.4731 12.4731 12.7763 12.7763 13.4215 13.4215 13.6085 13.6085 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 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 0.3849-0.0000 ( 6423 PWs) bands (ev): -6.6571 -6.6571 -6.6563 -6.6563 -6.3728 -6.3728 -6.3725 -6.3725 -5.7639 -5.7639 -5.7632 -5.7632 -5.5640 -5.5640 -5.5634 -5.5634 -5.4470 -5.4470 -5.4467 -5.4467 -4.6599 -4.6599 -4.6452 -4.6452 -3.9793 -3.9793 -3.9669 -3.9669 -3.9166 -3.9166 -3.8712 -3.8712 -2.9348 -2.9348 -2.8728 -2.8728 -1.8372 -1.8372 -1.8288 -1.8288 -1.7204 -1.7204 -1.6818 -1.6818 -1.6804 -1.6804 -1.6645 -1.6645 2.1739 2.1739 2.5410 2.5410 2.6497 2.6497 3.2481 3.2481 4.1889 4.1889 4.5901 4.5901 5.3544 5.3544 5.4114 5.4114 5.6915 5.6915 6.8698 6.8698 7.1908 7.1908 7.2612 7.2612 7.4669 7.4669 7.5894 7.5894 9.5501 9.5501 9.9987 9.9987 10.6452 10.6452 11.4791 11.4791 12.1364 12.1364 12.6708 12.6708 13.2821 13.2821 13.7088 13.7088 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 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 0.3849 0.0852 ( 6437 PWs) bands (ev): -6.6569 -6.6569 -6.6565 -6.6565 -6.3728 -6.3728 -6.3726 -6.3726 -5.7638 -5.7638 -5.7634 -5.7634 -5.5639 -5.5639 -5.5636 -5.5636 -5.4470 -5.4470 -5.4467 -5.4467 -4.6563 -4.6563 -4.6489 -4.6489 -3.9756 -3.9756 -3.9696 -3.9696 -3.9064 -3.9064 -3.8836 -3.8836 -2.9187 -2.9187 -2.8877 -2.8877 -1.8353 -1.8353 -1.8312 -1.8312 -1.7075 -1.7075 -1.6856 -1.6856 -1.6797 -1.6797 -1.6745 -1.6745 2.2209 2.2209 2.3599 2.3599 2.8908 2.8908 3.1475 3.1475 4.2427 4.2427 4.4260 4.4260 5.3715 5.3715 5.3988 5.3988 6.0084 6.0084 6.5782 6.5782 7.1712 7.1712 7.3044 7.3044 7.4965 7.4965 7.5576 7.5576 9.7250 9.7250 10.0316 10.0316 10.6184 10.6184 11.0585 11.0585 12.4895 12.4895 12.7437 12.7437 13.3978 13.3978 13.6346 13.6346 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 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 0.5132-0.0000 ( 6436 PWs) bands (ev): -6.7343 -6.7343 -6.7341 -6.7341 -6.3652 -6.3652 -6.3650 -6.3650 -5.7637 -5.7637 -5.7628 -5.7628 -5.5529 -5.5529 -5.5525 -5.5525 -5.4153 -5.4153 -5.4150 -5.4150 -4.3158 -4.3158 -4.2505 -4.2505 -3.9742 -3.9742 -3.9541 -3.9541 -3.9206 -3.9206 -3.8081 -3.8081 -2.7767 -2.7767 -2.7233 -2.7233 -1.8381 -1.8381 -1.8263 -1.8263 -1.7135 -1.7135 -1.6592 -1.6592 -1.6569 -1.6569 -1.6457 -1.6457 1.7855 1.7855 2.0259 2.0259 3.0436 3.0436 3.5429 3.5429 3.7483 3.7483 4.2747 4.2747 5.0743 5.0743 5.1324 5.1324 5.8208 5.8208 6.2035 6.2035 6.7076 6.7076 7.2704 7.2704 7.4119 7.4119 7.5670 7.5670 8.8334 8.8334 9.4799 9.4799 10.0641 10.0641 11.1649 11.1649 11.7761 11.7761 12.8787 12.8787 13.0670 13.0670 13.5619 13.5620 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 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 0.5132 0.0852 ( 6447 PWs) bands (ev): -6.7343 -6.7343 -6.7341 -6.7341 -6.3653 -6.3653 -6.3650 -6.3650 -5.7635 -5.7635 -5.7631 -5.7631 -5.5529 -5.5529 -5.5526 -5.5526 -5.4153 -5.4153 -5.4150 -5.4150 -4.3021 -4.3021 -4.2701 -4.2701 -3.9682 -3.9682 -3.9599 -3.9599 -3.8898 -3.8898 -3.8343 -3.8343 -2.7629 -2.7629 -2.7363 -2.7363 -1.8354 -1.8354 -1.8296 -1.8296 -1.6968 -1.6968 -1.6659 -1.6659 -1.6571 -1.6571 -1.6546 -1.6546 1.8336 1.8336 1.9504 1.9504 3.1764 3.1764 3.4218 3.4218 3.8522 3.8522 4.1103 4.1103 5.0890 5.0890 5.1180 5.1180 6.0266 6.0266 6.3795 6.3795 6.5435 6.5435 6.9735 6.9735 7.4479 7.4479 7.5264 7.5264 9.1352 9.1352 9.5449 9.5449 10.0652 10.0652 10.6536 10.6536 12.2219 12.2219 12.7817 12.7817 13.0674 13.0674 13.4054 13.4054 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 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 = 0.1111 0.1925-0.0000 ( 6463 PWs) bands (ev): -6.5011 -6.5011 -6.5001 -6.5001 -6.4085 -6.4085 -6.4080 -6.4080 -5.7907 -5.7907 -5.7881 -5.7881 -5.5881 -5.5881 -5.5869 -5.5869 -5.5173 -5.5173 -5.5165 -5.5165 -5.0941 -5.0941 -5.0651 -5.0651 -3.9919 -3.9919 -3.9836 -3.9836 -3.9146 -3.9146 -3.9111 -3.9111 -3.4257 -3.4257 -3.3318 -3.3318 -1.8456 -1.8456 -1.8421 -1.8421 -1.7334 -1.7334 -1.7310 -1.7310 -1.7083 -1.7083 -1.6927 -1.6927 1.6318 1.6318 2.1047 2.1047 3.6839 3.6839 4.1716 4.1716 5.2158 5.2158 5.3254 5.3254 5.6487 5.6487 6.0651 6.0651 6.9336 6.9336 7.0267 7.0267 7.0572 7.0572 7.1123 7.1123 7.5796 7.5796 8.0400 8.0400 11.1494 11.1494 11.4531 11.4531 11.6683 11.6683 11.9618 11.9618 12.5119 12.5119 12.8196 12.8196 12.8252 12.8252 13.4929 13.4929 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 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 = 0.1111 0.1925 0.0852 ( 6461 PWs) bands (ev): -6.5009 -6.5009 -6.5003 -6.5003 -6.4085 -6.4085 -6.4080 -6.4080 -5.7901 -5.7901 -5.7887 -5.7887 -5.5878 -5.5878 -5.5871 -5.5871 -5.5172 -5.5172 -5.5167 -5.5167 -5.0871 -5.0871 -5.0726 -5.0726 -3.9898 -3.9898 -3.9856 -3.9856 -3.9152 -3.9152 -3.9110 -3.9110 -3.4022 -3.4022 -3.3548 -3.3548 -1.8449 -1.8449 -1.8427 -1.8427 -1.7331 -1.7331 -1.7313 -1.7313 -1.7049 -1.7049 -1.6967 -1.6967 1.7324 1.7324 1.9641 1.9641 3.8307 3.8307 4.0700 4.0700 5.2243 5.2243 5.2965 5.2965 5.7526 5.7526 5.9642 5.9642 6.9309 6.9309 6.9860 6.9860 7.0586 7.0586 7.0842 7.0842 7.7450 7.7450 7.9624 7.9624 11.1987 11.1987 11.3934 11.3934 11.6913 11.6913 11.9007 11.9007 12.6064 12.6064 12.7766 12.7766 12.9238 12.9238 13.2390 13.2390 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 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 = 0.1111 0.3208-0.0000 ( 6444 PWs) bands (ev): -6.5922 -6.5922 -6.5912 -6.5912 -6.3998 -6.3998 -6.3995 -6.3995 -5.7710 -5.7710 -5.7703 -5.7703 -5.6006 -5.6006 -5.5999 -5.5999 -5.4635 -5.4635 -5.4631 -5.4631 -4.7660 -4.7660 -4.7487 -4.7487 -3.9809 -3.9809 -3.9706 -3.9706 -3.9133 -3.9133 -3.8872 -3.8872 -3.0568 -3.0568 -2.9862 -2.9862 -1.8326 -1.8326 -1.8239 -1.8239 -1.7244 -1.7244 -1.7132 -1.7132 -1.6942 -1.6942 -1.6660 -1.6660 2.2373 2.2373 2.3676 2.3676 3.0703 3.0703 3.2292 3.2292 4.3561 4.3561 4.9774 4.9774 5.0684 5.0684 5.4127 5.4127 6.2380 6.2380 6.6580 6.6580 7.0399 7.0399 7.3412 7.3412 7.5290 7.5290 7.6991 7.6991 10.3253 10.3253 10.6584 10.6584 11.2059 11.2059 11.6965 11.6965 12.2440 12.2440 12.6049 12.6049 13.1142 13.1142 13.4781 13.4781 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 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 = 0.1111 0.3208 0.0852 ( 6443 PWs) bands (ev): -6.5920 -6.5920 -6.5914 -6.5914 -6.3998 -6.3998 -6.3995 -6.3995 -5.7709 -5.7709 -5.7704 -5.7704 -5.6005 -5.6005 -5.6000 -5.6000 -5.4635 -5.4635 -5.4631 -5.4631 -4.7620 -4.7620 -4.7528 -4.7528 -3.9779 -3.9779 -3.9728 -3.9728 -3.9078 -3.9078 -3.8945 -3.8945 -3.0404 -3.0404 -3.0014 -3.0014 -1.8305 -1.8305 -1.8261 -1.8261 -1.7216 -1.7216 -1.7138 -1.7138 -1.6890 -1.6890 -1.6740 -1.6740 2.2722 2.2722 2.3376 2.3376 3.1036 3.1036 3.1828 3.1828 4.4417 4.4417 4.6821 4.6821 5.3128 5.3128 5.4134 5.4134 6.3445 6.3445 6.5848 6.5848 7.0255 7.0255 7.1458 7.1458 7.6287 7.6287 7.7397 7.7397 10.4162 10.4162 10.6066 10.6066 11.2661 11.2661 11.5049 11.5049 12.3672 12.3672 12.5225 12.5225 13.2345 13.2345 13.5127 13.5127 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 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 = 0.1111 0.4491-0.0000 ( 6459 PWs) bands (ev): -6.6822 -6.6822 -6.6818 -6.6818 -6.3937 -6.3937 -6.3934 -6.3934 -5.7665 -5.7665 -5.7658 -5.7658 -5.6002 -5.6002 -5.5994 -5.5994 -5.4303 -5.4303 -5.4299 -5.4299 -4.3308 -4.3308 -4.2887 -4.2887 -3.9711 -3.9711 -3.9572 -3.9572 -3.9116 -3.9116 -3.8329 -3.8329 -2.8239 -2.8239 -2.7752 -2.7752 -1.8279 -1.8279 -1.8143 -1.8143 -1.7205 -1.7205 -1.6890 -1.6890 -1.6708 -1.6708 -1.6408 -1.6408 2.0192 2.0192 2.2551 2.2551 3.0096 3.0096 3.1271 3.1271 3.9218 3.9218 4.3401 4.3401 4.9061 4.9061 5.1634 5.1634 5.8260 5.8260 6.3004 6.3004 6.7492 6.7492 7.0658 7.0658 7.4768 7.4768 7.5753 7.5753 9.3643 9.3643 9.8656 9.8656 10.3992 10.3992 11.5024 11.5024 12.0303 12.0303 12.5160 12.5160 12.8755 12.8755 13.1817 13.1817 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 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 = 0.1111 0.4491 0.0852 ( 6444 PWs) bands (ev): -6.6821 -6.6821 -6.6819 -6.6819 -6.3936 -6.3936 -6.3934 -6.3934 -5.7663 -5.7663 -5.7659 -5.7659 -5.6001 -5.6001 -5.5995 -5.5995 -5.4303 -5.4303 -5.4299 -5.4299 -4.3236 -4.3236 -4.2981 -4.2981 -3.9677 -3.9677 -3.9591 -3.9591 -3.8934 -3.8934 -3.8512 -3.8512 -2.8172 -2.8172 -2.7811 -2.7811 -1.8258 -1.8258 -1.8172 -1.8172 -1.7110 -1.7110 -1.6914 -1.6914 -1.6666 -1.6666 -1.6513 -1.6513 2.0663 2.0663 2.1809 2.1809 3.0594 3.0594 3.1156 3.1156 4.0257 4.0257 4.2483 4.2483 4.8932 4.8932 4.9803 4.9803 6.0945 6.0945 6.2893 6.2893 6.8880 6.8880 7.0973 7.0973 7.2908 7.2908 7.4044 7.4044 9.5321 9.5321 9.8278 9.8278 10.5933 10.5933 11.1034 11.1034 12.1762 12.1762 12.4506 12.4506 12.9885 12.9885 13.2352 13.2352 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 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 = 0.1111 0.5774-0.0000 ( 6438 PWs) bands (ev): -6.7183 -6.7183 -6.7181 -6.7181 -6.3915 -6.3915 -6.3913 -6.3913 -5.7656 -5.7656 -5.7648 -5.7648 -5.5974 -5.5974 -5.5967 -5.5967 -5.4201 -5.4201 -5.4197 -5.4197 -4.1499 -4.1499 -4.0470 -4.0470 -3.9664 -3.9664 -3.9228 -3.9228 -3.9173 -3.9173 -3.7456 -3.7456 -2.7944 -2.7944 -2.7498 -2.7498 -1.8283 -1.8283 -1.8124 -1.8124 -1.7128 -1.7128 -1.6741 -1.6741 -1.6634 -1.6634 -1.6416 -1.6416 1.7555 1.7555 1.9351 1.9351 3.1004 3.1004 3.7603 3.7603 3.7849 3.7849 3.9503 3.9503 4.7193 4.7193 5.0857 5.0857 5.8327 5.8327 6.1619 6.1619 6.3437 6.3437 7.1733 7.1733 7.3095 7.3095 7.3908 7.3908 9.1082 9.1082 9.5656 9.5656 10.1090 10.1090 11.4432 11.4432 11.8870 11.8870 12.4701 12.4701 12.6365 12.6365 13.6268 13.6268 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 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 = 0.1111 0.5774 0.0852 ( 6438 PWs) bands (ev): -6.7183 -6.7183 -6.7181 -6.7181 -6.3915 -6.3915 -6.3913 -6.3913 -5.7654 -5.7654 -5.7649 -5.7649 -5.5974 -5.5974 -5.5967 -5.5967 -5.4201 -5.4201 -5.4197 -5.4197 -4.1351 -4.1351 -4.0786 -4.0786 -3.9636 -3.9636 -3.9448 -3.9448 -3.8560 -3.8560 -3.7718 -3.7718 -2.7901 -2.7901 -2.7534 -2.7534 -1.8271 -1.8271 -1.8147 -1.8147 -1.7021 -1.7021 -1.6761 -1.6761 -1.6618 -1.6618 -1.6509 -1.6509 1.7939 1.7939 1.8824 1.8824 3.2232 3.2232 3.5025 3.5025 3.9120 3.9120 3.9562 3.9562 4.7940 4.7940 4.9887 4.9887 5.9018 5.9018 6.1086 6.1086 6.5574 6.5574 6.9155 6.9155 7.2523 7.2523 7.4298 7.4298 9.2529 9.2529 9.5498 9.5498 10.3377 10.3377 10.9481 10.9481 12.0404 12.0404 12.3539 12.3539 12.8345 12.8345 13.2962 13.2962 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 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 = 0.2222 0.3849-0.0000 ( 6462 PWs) bands (ev): -6.6278 -6.6278 -6.6274 -6.6274 -6.4351 -6.4351 -6.4348 -6.4348 -5.7716 -5.7716 -5.7714 -5.7714 -5.6417 -5.6417 -5.6406 -5.6406 -5.4372 -5.4372 -5.4368 -5.4368 -4.2974 -4.2974 -4.2660 -4.2660 -3.9677 -3.9677 -3.9574 -3.9574 -3.9012 -3.9012 -3.8445 -3.8445 -2.8579 -2.8579 -2.8136 -2.8136 -1.8142 -1.8142 -1.7971 -1.7971 -1.7341 -1.7341 -1.7139 -1.7139 -1.6790 -1.6790 -1.6387 -1.6387 2.3937 2.3937 2.4400 2.4400 2.6355 2.6355 2.9605 2.9605 3.8891 3.8891 4.6704 4.6704 4.7935 4.7935 5.0279 5.0279 5.9445 5.9445 6.0504 6.0504 6.4847 6.4847 6.9746 6.9746 7.5644 7.5644 7.8027 7.8027 9.6674 9.6674 10.3173 10.3173 10.9842 10.9842 11.4346 11.4346 11.6337 11.6337 12.4131 12.4131 12.6853 12.6853 13.5383 13.5383 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 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 = 0.2222 0.3849 0.0852 ( 6443 PWs) bands (ev): -6.6277 -6.6277 -6.6274 -6.6274 -6.4351 -6.4351 -6.4348 -6.4348 -5.7716 -5.7716 -5.7713 -5.7713 -5.6415 -5.6415 -5.6407 -5.6407 -5.4372 -5.4372 -5.4368 -5.4368 -4.2952 -4.2952 -4.2691 -4.2691 -3.9663 -3.9663 -3.9569 -3.9569 -3.8912 -3.8912 -3.8560 -3.8560 -2.8572 -2.8572 -2.8135 -2.8135 -1.8106 -1.8106 -1.8014 -1.8014 -1.7343 -1.7343 -1.7118 -1.7118 -1.6700 -1.6700 -1.6493 -1.6493 2.4044 2.4044 2.4273 2.4273 2.6959 2.6959 2.8492 2.8492 4.1220 4.1220 4.5714 4.5714 4.7324 4.7324 4.8873 4.8873 5.9470 5.9470 6.0107 6.0107 6.8445 6.8445 7.1481 7.1481 7.3552 7.3552 7.5619 7.5619 9.7768 9.7768 10.2631 10.2631 10.9830 10.9830 11.3142 11.3142 11.9240 11.9240 12.3276 12.3276 12.8074 12.8074 13.2082 13.2082 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 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 = 0.2222 0.5132-0.0000 ( 6452 PWs) bands (ev): -6.6478 -6.6478 -6.6475 -6.6475 -6.4626 -6.4626 -6.4623 -6.4623 -5.7679 -5.7679 -5.7675 -5.7675 -5.6668 -5.6668 -5.6655 -5.6655 -5.4282 -5.4282 -5.4277 -5.4277 -4.0252 -4.0252 -3.9831 -3.9831 -3.9596 -3.9596 -3.9101 -3.9101 -3.7036 -3.7036 -3.6087 -3.6087 -2.8751 -2.8751 -2.8474 -2.8474 -1.8014 -1.8014 -1.7802 -1.7802 -1.7339 -1.7339 -1.6985 -1.6985 -1.6807 -1.6807 -1.6448 -1.6448 1.8540 1.8540 1.9410 1.9410 3.0286 3.0286 3.5033 3.5033 3.9108 3.9108 4.1928 4.1928 4.3994 4.3994 5.1170 5.1170 5.4174 5.4174 5.5463 5.5463 6.6610 6.6610 6.8094 6.8094 7.4450 7.4450 7.5049 7.5049 9.0857 9.0857 9.8039 9.8039 10.7576 10.7576 11.2851 11.2851 11.6557 11.6557 12.3395 12.3395 12.5243 12.5243 13.2666 13.2666 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 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 = 0.2222 0.5132 0.0852 ( 6440 PWs) bands (ev): -6.6478 -6.6478 -6.6475 -6.6475 -6.4626 -6.4626 -6.4623 -6.4623 -5.7678 -5.7678 -5.7675 -5.7675 -5.6667 -5.6667 -5.6656 -5.6656 -5.4282 -5.4282 -5.4277 -5.4277 -4.0215 -4.0215 -3.9862 -3.9862 -3.9608 -3.9608 -3.9123 -3.9123 -3.6945 -3.6945 -3.6147 -3.6147 -2.8866 -2.8866 -2.8361 -2.8361 -1.8007 -1.8007 -1.7826 -1.7826 -1.7336 -1.7336 -1.6959 -1.6959 -1.6732 -1.6732 -1.6533 -1.6533 1.8745 1.8745 1.9179 1.9179 3.1090 3.1090 3.3222 3.3222 4.0179 4.0179 4.1840 4.1840 4.5422 4.5422 4.9446 4.9446 5.4419 5.4419 5.5191 5.5191 6.6051 6.6051 6.9880 6.9880 7.2497 7.2497 7.6176 7.6176 9.1674 9.1674 9.7480 9.7480 10.6807 10.6807 11.2205 11.2205 11.7728 11.7728 12.1320 12.1320 12.8313 12.8313 13.1600 13.1600 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 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 = 0.3333 0.5774-0.0000 ( 6384 PWs) bands (ev): -6.5872 -6.5872 -6.5866 -6.5866 -6.5369 -6.5369 -6.5365 -6.5365 -5.7649 -5.7649 -5.7646 -5.7646 -5.6978 -5.6978 -5.6964 -5.6964 -5.4286 -5.4286 -5.4281 -5.4281 -3.9714 -3.9714 -3.9681 -3.9681 -3.9656 -3.9656 -3.9009 -3.9009 -3.2198 -3.2198 -3.1917 -3.1917 -3.1549 -3.1549 -3.1283 -3.1283 -1.7701 -1.7701 -1.7633 -1.7633 -1.7527 -1.7527 -1.7022 -1.7022 -1.6860 -1.6860 -1.6631 -1.6631 1.7349 1.7349 1.7942 1.7942 3.3022 3.3022 3.3142 3.3142 4.1415 4.1415 4.1849 4.1849 4.7656 4.7656 4.7794 4.7794 4.8212 4.8212 5.0802 5.0802 7.0455 7.0455 7.1258 7.1258 7.1710 7.1710 7.2385 7.2385 8.7415 8.7415 9.8216 9.8216 10.4670 10.4670 11.3056 11.3056 12.0277 12.0277 12.3511 12.3511 12.5120 12.5120 12.7644 12.7644 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 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 = 0.3333 0.5774 0.0852 ( 6408 PWs) bands (ev): -6.5872 -6.5872 -6.5866 -6.5866 -6.5370 -6.5370 -6.5365 -6.5365 -5.7649 -5.7649 -5.7646 -5.7646 -5.6979 -5.6979 -5.6963 -5.6963 -5.4286 -5.4286 -5.4282 -5.4282 -3.9713 -3.9713 -3.9682 -3.9682 -3.9656 -3.9656 -3.9009 -3.9009 -3.2188 -3.2188 -3.1918 -3.1918 -3.1547 -3.1547 -3.1293 -3.1293 -1.7701 -1.7701 -1.7631 -1.7631 -1.7524 -1.7524 -1.7057 -1.7057 -1.6828 -1.6828 -1.6633 -1.6633 1.7493 1.7493 1.7790 1.7790 3.3223 3.3223 3.3337 3.3337 4.0431 4.0431 4.0775 4.0775 4.8710 4.8710 4.9088 4.9088 4.9410 4.9410 5.0200 5.0200 6.6146 6.6146 6.7273 6.7273 7.5858 7.5858 7.6233 7.6233 8.8362 8.8362 9.6622 9.6622 10.3454 10.3454 11.1338 11.1338 12.2236 12.2236 12.4829 12.4829 12.6052 12.6052 12.6948 12.6948 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 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 0.1283-0.0852 ( 6472 PWs) bands (ev): -6.4559 -6.4559 -6.4556 -6.4556 -6.4194 -6.4194 -6.4191 -6.4191 -5.8308 -5.8308 -5.8262 -5.8262 -5.5774 -5.5774 -5.5759 -5.5759 -5.5326 -5.5326 -5.5322 -5.5322 -5.1983 -5.1983 -5.1835 -5.1835 -3.9972 -3.9972 -3.9944 -3.9944 -3.9311 -3.9311 -3.9178 -3.9178 -3.6672 -3.6672 -3.6251 -3.6251 -1.8578 -1.8578 -1.8574 -1.8574 -1.7510 -1.7510 -1.7506 -1.7506 -1.6987 -1.6987 -1.6965 -1.6965 1.4411 1.4411 1.7173 1.7173 4.0449 4.0449 4.5907 4.5907 5.9283 5.9283 6.1039 6.1039 6.4878 6.4878 6.4996 6.4996 6.7699 6.7699 6.9983 6.9983 7.4426 7.4426 7.4702 7.4702 7.4995 7.4995 7.9677 7.9677 10.8400 10.8400 11.2323 11.2323 11.8944 11.8944 12.0492 12.0492 12.4987 12.4987 12.6487 12.6487 13.5016 13.5016 13.6032 13.6032 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 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 0.2566-0.0852 ( 6456 PWs) bands (ev): -6.5405 -6.5405 -6.5399 -6.5399 -6.3912 -6.3912 -6.3909 -6.3909 -5.7767 -5.7767 -5.7758 -5.7758 -5.5749 -5.5749 -5.5740 -5.5740 -5.5091 -5.5091 -5.5084 -5.5084 -5.0312 -5.0312 -5.0175 -5.0175 -3.9868 -3.9868 -3.9821 -3.9821 -3.9132 -3.9132 -3.9066 -3.9066 -3.2893 -3.2893 -3.2443 -3.2443 -1.8417 -1.8417 -1.8401 -1.8401 -1.7228 -1.7228 -1.7188 -1.7188 -1.7053 -1.7053 -1.6971 -1.6971 1.8729 1.8729 2.0680 2.0680 3.6176 3.6176 3.7871 3.7871 4.8964 4.8964 5.2188 5.2188 5.8783 5.8783 5.8994 5.8994 6.1880 6.1880 6.5934 6.5934 7.4997 7.4997 7.5532 7.5532 7.5674 7.5674 7.8141 7.8141 10.7325 10.7325 10.9258 10.9258 11.5374 11.5374 11.8101 11.8101 12.4731 12.4731 12.7763 12.7763 13.4214 13.4214 13.6085 13.6085 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 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 0.3849-0.0852 ( 6437 PWs) bands (ev): -6.6569 -6.6569 -6.6565 -6.6565 -6.3728 -6.3728 -6.3725 -6.3725 -5.7638 -5.7638 -5.7634 -5.7634 -5.5639 -5.5639 -5.5636 -5.5636 -5.4470 -5.4470 -5.4468 -5.4468 -4.6563 -4.6563 -4.6489 -4.6489 -3.9756 -3.9756 -3.9696 -3.9696 -3.9064 -3.9064 -3.8836 -3.8836 -2.9187 -2.9187 -2.8877 -2.8877 -1.8353 -1.8353 -1.8312 -1.8312 -1.7075 -1.7075 -1.6856 -1.6856 -1.6797 -1.6797 -1.6745 -1.6745 2.2209 2.2209 2.3599 2.3599 2.8908 2.8908 3.1475 3.1475 4.2427 4.2427 4.4260 4.4260 5.3715 5.3715 5.3988 5.3988 6.0084 6.0084 6.5782 6.5782 7.1712 7.1712 7.3045 7.3045 7.4965 7.4965 7.5576 7.5576 9.7250 9.7250 10.0317 10.0317 10.6184 10.6184 11.0585 11.0585 12.4895 12.4895 12.7437 12.7437 13.3978 13.3978 13.6346 13.6346 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 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 0.5132-0.0852 ( 6447 PWs) bands (ev): -6.7343 -6.7343 -6.7341 -6.7341 -6.3652 -6.3652 -6.3650 -6.3650 -5.7635 -5.7635 -5.7631 -5.7631 -5.5529 -5.5529 -5.5526 -5.5526 -5.4153 -5.4153 -5.4150 -5.4150 -4.3021 -4.3021 -4.2701 -4.2701 -3.9682 -3.9682 -3.9599 -3.9599 -3.8898 -3.8898 -3.8343 -3.8343 -2.7629 -2.7629 -2.7363 -2.7363 -1.8354 -1.8354 -1.8296 -1.8296 -1.6968 -1.6968 -1.6659 -1.6659 -1.6571 -1.6571 -1.6546 -1.6546 1.8336 1.8336 1.9504 1.9504 3.1764 3.1764 3.4218 3.4218 3.8523 3.8523 4.1103 4.1103 5.0890 5.0890 5.1180 5.1180 6.0266 6.0266 6.3795 6.3795 6.5435 6.5435 6.9735 6.9735 7.4479 7.4479 7.5264 7.5264 9.1352 9.1352 9.5449 9.5449 10.0652 10.0652 10.6536 10.6536 12.2219 12.2219 12.7817 12.7817 13.0674 13.0674 13.4054 13.4054 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 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 =-0.1111 0.3208-0.0852 ( 6443 PWs) bands (ev): -6.5920 -6.5920 -6.5914 -6.5914 -6.3998 -6.3998 -6.3995 -6.3995 -5.7709 -5.7709 -5.7704 -5.7704 -5.6005 -5.6005 -5.6000 -5.6000 -5.4635 -5.4635 -5.4631 -5.4631 -4.7620 -4.7620 -4.7528 -4.7528 -3.9779 -3.9779 -3.9728 -3.9728 -3.9078 -3.9078 -3.8945 -3.8945 -3.0404 -3.0404 -3.0014 -3.0014 -1.8305 -1.8305 -1.8261 -1.8261 -1.7216 -1.7216 -1.7138 -1.7138 -1.6890 -1.6890 -1.6740 -1.6740 2.2722 2.2722 2.3376 2.3376 3.1036 3.1036 3.1828 3.1828 4.4417 4.4417 4.6821 4.6821 5.3128 5.3128 5.4134 5.4134 6.3446 6.3446 6.5848 6.5848 7.0255 7.0255 7.1458 7.1458 7.6287 7.6287 7.7397 7.7397 10.4162 10.4162 10.6066 10.6066 11.2661 11.2661 11.5049 11.5049 12.3672 12.3672 12.5225 12.5225 13.2345 13.2345 13.5128 13.5128 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 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 =-0.1111 0.4491-0.0852 ( 6444 PWs) bands (ev): -6.6821 -6.6821 -6.6819 -6.6819 -6.3936 -6.3936 -6.3934 -6.3934 -5.7663 -5.7663 -5.7659 -5.7659 -5.6001 -5.6001 -5.5995 -5.5995 -5.4303 -5.4303 -5.4299 -5.4299 -4.3236 -4.3236 -4.2981 -4.2981 -3.9677 -3.9677 -3.9591 -3.9591 -3.8934 -3.8934 -3.8512 -3.8512 -2.8172 -2.8172 -2.7811 -2.7811 -1.8258 -1.8258 -1.8172 -1.8172 -1.7110 -1.7110 -1.6914 -1.6914 -1.6666 -1.6666 -1.6513 -1.6513 2.0663 2.0663 2.1809 2.1809 3.0594 3.0594 3.1156 3.1156 4.0257 4.0257 4.2483 4.2483 4.8932 4.8932 4.9803 4.9803 6.0945 6.0945 6.2893 6.2893 6.8880 6.8880 7.0973 7.0973 7.2908 7.2908 7.4044 7.4044 9.5321 9.5321 9.8278 9.8278 10.5933 10.5933 11.1034 11.1034 12.1762 12.1762 12.4506 12.4506 12.9885 12.9885 13.2352 13.2352 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 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 =-0.2222 0.5132-0.0852 ( 6440 PWs) bands (ev): -6.6478 -6.6478 -6.6475 -6.6475 -6.4626 -6.4626 -6.4623 -6.4623 -5.7678 -5.7678 -5.7675 -5.7675 -5.6667 -5.6667 -5.6656 -5.6656 -5.4281 -5.4281 -5.4277 -5.4277 -4.0215 -4.0215 -3.9862 -3.9862 -3.9608 -3.9608 -3.9123 -3.9123 -3.6945 -3.6945 -3.6147 -3.6147 -2.8866 -2.8866 -2.8361 -2.8361 -1.8007 -1.8007 -1.7826 -1.7826 -1.7336 -1.7336 -1.6959 -1.6959 -1.6732 -1.6732 -1.6533 -1.6533 1.8745 1.8745 1.9179 1.9179 3.1090 3.1090 3.3222 3.3222 4.0179 4.0179 4.1840 4.1840 4.5421 4.5421 4.9446 4.9446 5.4419 5.4419 5.5191 5.5191 6.6051 6.6051 6.9880 6.9880 7.2497 7.2497 7.6176 7.6176 9.1674 9.1674 9.7480 9.7480 10.6807 10.6807 11.2205 11.2205 11.7728 11.7728 12.1320 12.1320 12.8313 12.8313 13.1600 13.1600 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 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 the Fermi energy is 8.5191 ev ! total energy = -597.22609699 Ry Harris-Foulkes estimate = -597.22609700 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.66733759 Ry hartree contribution = 134.11911496 Ry xc contribution = -177.55563948 Ry ewald contribution = -395.12223488 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TlInS2.save init_run : 2.68s CPU 2.78s WALL ( 1 calls) electrons : 104.27s CPU 105.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 87.93s CPU 88.94s WALL ( 13 calls) sum_band : 14.60s CPU 14.77s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 1.73s CPU 1.74s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.40s WALL ( 837 calls) cegterg : 81.92s CPU 82.78s WALL ( 403 calls) Called by sum_band: sum_band:bec : 3.69s CPU 3.70s WALL ( 403 calls) addusdens : 1.01s CPU 1.01s WALL ( 13 calls) Called by *egterg: h_psi : 45.87s CPU 46.56s WALL ( 1635 calls) s_psi : 8.30s CPU 8.27s WALL ( 1635 calls) g_psi : 0.13s CPU 0.12s WALL ( 1201 calls) cdiaghg : 19.56s CPU 19.74s WALL ( 1573 calls) cegterg:over : 3.23s CPU 3.32s WALL ( 1201 calls) cegterg:upda : 2.70s CPU 2.60s WALL ( 1201 calls) cegterg:last : 1.23s CPU 1.13s WALL ( 403 calls) cdiaghg:chol : 1.21s CPU 1.18s WALL ( 1573 calls) cdiaghg:inve : 1.00s CPU 0.86s WALL ( 1573 calls) cdiaghg:para : 1.38s CPU 1.47s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 33.46s CPU 34.05s WALL ( 1635 calls) h_psi:vnl : 12.23s CPU 12.30s WALL ( 1635 calls) add_vuspsi : 6.68s CPU 6.67s WALL ( 1635 calls) General routines calbec : 7.84s CPU 7.93s WALL ( 2038 calls) fft : 0.10s CPU 0.11s WALL ( 397 calls) ffts : 0.03s CPU 0.02s WALL ( 104 calls) fftw : 37.67s CPU 38.29s WALL ( 436804 calls) interpolate : 0.06s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 16.02s CPU 16.38s WALL ( 437305 calls) PWSCF : 1m52.68s CPU 1m55.97s WALL This run was terminated on: 19:50:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=