Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:15 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 32 9 3628 1030 151 Max 75 33 10 3636 1057 155 Sum 5389 2347 649 261595 74969 11017 bravais-lattice index = 14 lattice parameter (alat) = 13.4426 a.u. unit-cell volume = 1717.6333 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.442555 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 261595 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 74969 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 270, 180) NL pseudopotentials 0.81 Mb ( 135, 392) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3636) G-vector shells 0.01 Mb ( 1098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 270, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.15 Mb ( 392, 2, 180) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 149.98083, renormalised to 150.00000 Starting wfc are 214 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 80.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -1219.19635921 Ry Harris-Foulkes estimate = -1222.76429591 Ry estimated scf accuracy < 4.66606370 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 4.5 total cpu time spent up to now is 34.9 secs total energy = -1218.42415360 Ry Harris-Foulkes estimate = -1224.53952598 Ry estimated scf accuracy < 15.89590404 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 49.2 secs total energy = -1221.57750265 Ry Harris-Foulkes estimate = -1222.23747446 Ry estimated scf accuracy < 1.96124769 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.9 total cpu time spent up to now is 59.7 secs total energy = -1221.81588331 Ry Harris-Foulkes estimate = -1221.87809856 Ry estimated scf accuracy < 0.17691406 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.7 total cpu time spent up to now is 73.0 secs total energy = -1221.84372691 Ry Harris-Foulkes estimate = -1221.86632859 Ry estimated scf accuracy < 0.06749661 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 83.3 secs total energy = -1221.84782826 Ry Harris-Foulkes estimate = -1221.85328423 Ry estimated scf accuracy < 0.01261407 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 5.4 total cpu time spent up to now is 99.3 secs total energy = -1221.85166690 Ry Harris-Foulkes estimate = -1221.85237185 Ry estimated scf accuracy < 0.00179042 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.2 total cpu time spent up to now is 108.9 secs total energy = -1221.85165508 Ry Harris-Foulkes estimate = -1221.85180192 Ry estimated scf accuracy < 0.00030899 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.6 total cpu time spent up to now is 122.5 secs total energy = -1221.85183147 Ry Harris-Foulkes estimate = -1221.85189429 Ry estimated scf accuracy < 0.00021012 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.3 total cpu time spent up to now is 131.2 secs total energy = -1221.85182557 Ry Harris-Foulkes estimate = -1221.85184463 Ry estimated scf accuracy < 0.00005120 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 3.9 total cpu time spent up to now is 144.2 secs total energy = -1221.85184487 Ry Harris-Foulkes estimate = -1221.85184770 Ry estimated scf accuracy < 0.00000830 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 154.1 secs total energy = -1221.85184589 Ry Harris-Foulkes estimate = -1221.85184596 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 170.5 secs total energy = -1221.85184610 Ry Harris-Foulkes estimate = -1221.85184611 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 180.3 secs total energy = -1221.85184610 Ry Harris-Foulkes estimate = -1221.85184611 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.2 total cpu time spent up to now is 188.9 secs total energy = -1221.85184610 Ry Harris-Foulkes estimate = -1221.85184610 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.1 total cpu time spent up to now is 200.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -10.3979 -10.3979 -10.0191 -10.0191 -9.0068 -9.0068 -8.9861 -8.9861 -8.9861 -8.9861 -8.9082 -8.9082 -8.8920 -8.8920 -8.8919 -8.8919 -7.4293 -7.4293 -4.2214 -4.2214 -4.2214 -4.2214 -4.2154 -4.2154 -4.2154 -4.2154 -4.1793 -4.1793 -4.1793 -4.1793 -4.1196 -4.1196 -4.1196 -4.1196 -4.0759 -4.0759 -4.0243 -4.0243 -3.9966 -3.9966 -3.8990 -3.8990 -3.4403 -3.4403 -3.4258 -3.4258 -3.3963 -3.3963 -3.3963 -3.3963 -3.3905 -3.3905 -3.3640 -3.3640 -3.3640 -3.3640 -3.3252 -3.3252 -3.3252 -3.3252 -3.2191 -3.2191 -3.2183 -3.2183 -3.2183 -3.2183 -3.1760 -3.1760 -3.1753 -3.1753 -3.1753 -3.1753 -3.1588 -3.1588 -3.1588 -3.1588 -3.0417 -3.0417 0.6378 0.6378 1.9955 1.9955 2.5501 2.5501 2.5959 2.5959 2.5959 2.5959 3.8543 3.8543 3.8543 3.8543 4.3963 4.3963 4.7587 4.7587 4.8302 4.8302 4.8303 4.8303 5.3101 5.3101 5.3101 5.3101 5.3691 5.3691 5.7574 5.7574 5.8060 5.8060 5.8060 5.8060 5.9672 5.9672 5.9672 5.9672 5.9981 5.9981 6.7097 6.7097 6.7097 6.7097 6.8932 6.8932 6.8932 6.8932 6.9421 6.9421 6.9882 6.9882 6.9882 6.9882 7.8087 7.8087 7.8087 7.8087 7.8121 7.8121 7.8652 7.8652 7.8652 7.8652 8.2046 8.2046 9.2443 9.2443 9.5741 9.5741 9.5741 9.5741 11.3987 11.3987 12.9543 12.9543 12.9543 12.9543 13.9270 13.9270 13.9938 13.9938 13.9938 13.9938 14.6099 14.6099 14.6099 14.6099 14.8017 14.8017 15.1657 15.1657 16.2863 16.2863 17.4814 17.4814 17.4814 17.4814 17.5337 17.5337 17.5338 17.5338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3062 ( 9354 PWs) bands (ev): -10.3231 -10.3231 -10.0452 -10.0452 -9.1071 -9.1071 -9.0089 -9.0089 -8.9953 -8.9953 -8.8989 -8.8989 -8.8867 -8.8867 -8.8860 -8.8860 -7.3755 -7.3755 -4.2242 -4.2242 -4.2170 -4.2170 -4.2156 -4.2156 -4.2102 -4.2102 -4.1975 -4.1975 -4.1886 -4.1886 -4.1240 -4.1240 -4.0997 -4.0997 -4.0715 -4.0715 -4.0305 -4.0305 -3.9958 -3.9958 -3.8983 -3.8983 -3.4561 -3.4561 -3.4212 -3.4212 -3.4089 -3.4089 -3.3980 -3.3980 -3.3807 -3.3807 -3.3555 -3.3555 -3.3499 -3.3499 -3.3137 -3.3137 -3.3041 -3.3041 -3.2558 -3.2558 -3.2277 -3.2277 -3.2208 -3.2208 -3.2098 -3.2098 -3.1843 -3.1843 -3.1819 -3.1819 -3.1598 -3.1598 -3.1124 -3.1124 -2.9869 -2.9869 0.7526 0.7526 1.7759 1.7759 2.7057 2.7057 2.7376 2.7376 2.8053 2.8053 3.8376 3.8376 3.8560 3.8560 3.9684 3.9684 4.5443 4.5443 4.5668 4.5668 4.8866 4.8866 5.1322 5.1322 5.1502 5.1502 5.2514 5.2514 5.7679 5.7679 5.8017 5.8017 6.0059 6.0059 6.2129 6.2129 6.2171 6.2171 6.4659 6.4659 6.5196 6.5196 6.5550 6.5550 6.7499 6.7499 6.8295 6.8295 6.9449 6.9449 7.0425 7.0425 7.0504 7.0504 7.6784 7.6784 7.7223 7.7223 7.8061 7.8061 8.0828 8.0828 8.1095 8.1095 8.1818 8.1818 8.7819 8.7819 9.4815 9.4815 9.6794 9.6794 12.4988 12.4988 13.0079 13.0079 13.0225 13.0225 13.7111 13.7111 14.1007 14.1007 14.1185 14.1185 14.2347 14.2347 14.7646 14.7646 14.8707 14.8707 15.6122 15.6122 16.2098 16.2098 16.8125 16.8125 16.8748 16.8748 17.4354 17.4354 17.5586 17.5587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.6124 ( 9360 PWs) bands (ev): -10.1759 -10.1759 -10.1412 -10.1412 -9.2059 -9.2059 -9.0175 -9.0175 -9.0036 -9.0036 -8.8931 -8.8931 -8.8905 -8.8905 -8.8824 -8.8824 -7.3262 -7.3262 -4.2293 -4.2293 -4.2255 -4.2255 -4.2113 -4.2113 -4.2058 -4.2058 -4.2001 -4.2001 -4.1944 -4.1944 -4.1226 -4.1226 -4.0839 -4.0839 -4.0643 -4.0643 -4.0637 -4.0637 -3.9791 -3.9791 -3.8986 -3.8986 -3.4704 -3.4704 -3.4158 -3.4158 -3.4111 -3.4111 -3.4027 -3.4027 -3.3559 -3.3559 -3.3520 -3.3520 -3.3335 -3.3335 -3.3142 -3.3142 -3.2872 -3.2872 -3.2846 -3.2846 -3.2475 -3.2475 -3.2450 -3.2450 -3.2061 -3.2061 -3.1983 -3.1983 -3.1780 -3.1780 -3.1695 -3.1695 -3.0699 -3.0699 -2.9450 -2.9450 1.0484 1.0484 1.3426 1.3426 2.9325 2.9325 2.9543 2.9543 3.2122 3.2122 3.4972 3.4972 3.6248 3.6248 3.6728 3.6728 4.6123 4.6123 4.6559 4.6559 4.8073 4.8073 4.8291 4.8291 4.8555 4.8555 5.7238 5.7238 5.7317 5.7317 5.8014 5.8014 6.0452 6.0452 6.2502 6.2502 6.2594 6.2594 6.3658 6.3658 6.4413 6.4413 6.4555 6.4555 6.7664 6.7664 6.8599 6.8599 6.9138 6.9138 6.9981 6.9981 7.0019 7.0019 7.5776 7.5776 7.8082 7.8082 8.0311 8.0311 8.1912 8.1912 8.2937 8.2937 8.3114 8.3114 8.3513 8.3513 9.5711 9.5711 9.7840 9.7840 12.8195 12.8195 12.9671 12.9671 13.0279 13.0279 14.1924 14.1924 14.2725 14.2725 14.4159 14.4159 14.4800 14.4800 15.0190 15.0190 15.1057 15.1057 15.2166 15.2166 16.0399 16.0399 16.0448 16.0448 16.2126 16.2126 17.1765 17.1765 17.3037 17.3038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887-0.1021 ( 9354 PWs) bands (ev): -10.3231 -10.3231 -10.0452 -10.0452 -9.1071 -9.1071 -9.0089 -9.0089 -8.9953 -8.9953 -8.8989 -8.8989 -8.8867 -8.8867 -8.8860 -8.8860 -7.3755 -7.3755 -4.2242 -4.2242 -4.2170 -4.2170 -4.2156 -4.2156 -4.2102 -4.2102 -4.1975 -4.1975 -4.1886 -4.1886 -4.1240 -4.1240 -4.0997 -4.0997 -4.0715 -4.0715 -4.0305 -4.0305 -3.9958 -3.9958 -3.8983 -3.8983 -3.4561 -3.4561 -3.4212 -3.4212 -3.4089 -3.4089 -3.3980 -3.3980 -3.3807 -3.3807 -3.3555 -3.3555 -3.3499 -3.3499 -3.3137 -3.3137 -3.3041 -3.3041 -3.2558 -3.2558 -3.2277 -3.2277 -3.2208 -3.2208 -3.2098 -3.2098 -3.1843 -3.1843 -3.1819 -3.1819 -3.1598 -3.1598 -3.1124 -3.1124 -2.9869 -2.9869 0.7526 0.7526 1.7759 1.7759 2.7057 2.7057 2.7376 2.7376 2.8053 2.8053 3.8376 3.8376 3.8560 3.8560 3.9684 3.9684 4.5443 4.5443 4.5668 4.5668 4.8866 4.8866 5.1322 5.1322 5.1502 5.1502 5.2514 5.2514 5.7679 5.7679 5.8017 5.8017 6.0059 6.0059 6.2129 6.2129 6.2171 6.2171 6.4659 6.4659 6.5196 6.5196 6.5550 6.5550 6.7499 6.7499 6.8295 6.8295 6.9449 6.9449 7.0425 7.0425 7.0504 7.0504 7.6784 7.6784 7.7223 7.7223 7.8061 7.8061 8.0828 8.0828 8.1095 8.1095 8.1818 8.1818 8.7819 8.7819 9.4815 9.4815 9.6794 9.6794 12.4988 12.4988 13.0079 13.0079 13.0225 13.0225 13.7111 13.7111 14.1007 14.1007 14.1185 14.1185 14.2347 14.2347 14.7646 14.7646 14.8707 14.8707 15.6122 15.6122 16.2098 16.2098 16.8125 16.8125 16.8748 16.8748 17.4354 17.4354 17.5586 17.5586 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887 0.2041 ( 9405 PWs) bands (ev): -10.3018 -10.3018 -10.0417 -10.0417 -9.1628 -9.1628 -9.0134 -9.0134 -9.0118 -9.0118 -8.8867 -8.8867 -8.8866 -8.8866 -8.8661 -8.8661 -7.3600 -7.3600 -4.2234 -4.2234 -4.2175 -4.2175 -4.2125 -4.2125 -4.2080 -4.2080 -4.1999 -4.1999 -4.1819 -4.1819 -4.1405 -4.1405 -4.0966 -4.0966 -4.0628 -4.0628 -4.0247 -4.0247 -3.9974 -3.9974 -3.9058 -3.9058 -3.4452 -3.4452 -3.4268 -3.4268 -3.4036 -3.4036 -3.4003 -3.4003 -3.3812 -3.3812 -3.3523 -3.3523 -3.3510 -3.3510 -3.3180 -3.3180 -3.2912 -3.2912 -3.2593 -3.2593 -3.2429 -3.2429 -3.2249 -3.2249 -3.2193 -3.2193 -3.1906 -3.1906 -3.1653 -3.1653 -3.1577 -3.1577 -3.0972 -3.0972 -2.9928 -2.9928 0.7442 0.7442 1.8209 1.8209 2.6150 2.6150 2.8470 2.8470 2.8599 2.8599 3.5933 3.5933 4.0517 4.0517 4.2816 4.2816 4.3199 4.3199 4.4922 4.4922 4.8597 4.8597 4.8886 4.8886 4.9243 4.9243 5.4678 5.4678 5.5465 5.5465 5.9095 5.9095 6.0062 6.0062 6.1993 6.1993 6.4480 6.4480 6.4820 6.4820 6.4881 6.4881 6.6895 6.6895 6.7242 6.7242 6.7622 6.7622 6.7691 6.7691 6.9833 6.9833 7.4439 7.4439 7.5512 7.5512 7.7829 7.7829 7.8005 7.8005 8.0968 8.0968 8.1205 8.1205 8.2141 8.2141 8.7741 8.7741 9.4467 9.4467 9.6449 9.6449 12.3431 12.3431 13.0068 13.0068 13.0234 13.0234 13.8319 13.8319 14.0183 14.0183 14.2982 14.2982 14.3559 14.3559 14.9842 14.9842 15.1038 15.1038 15.8279 15.8279 15.9931 15.9931 16.5932 16.5932 16.6889 16.6889 17.1485 17.1485 17.3278 17.3278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887-0.7144 ( 9340 PWs) bands (ev): -10.1837 -10.1837 -10.0942 -10.0942 -9.2936 -9.2936 -9.0204 -9.0204 -8.9930 -8.9930 -8.9116 -8.9116 -8.8825 -8.8825 -8.8488 -8.8488 -7.3133 -7.3133 -4.2268 -4.2268 -4.2170 -4.2170 -4.2121 -4.2121 -4.2009 -4.2009 -4.1977 -4.1977 -4.1907 -4.1907 -4.1335 -4.1335 -4.1063 -4.1063 -4.0632 -4.0632 -4.0250 -4.0250 -3.9831 -3.9831 -3.9127 -3.9127 -3.4539 -3.4539 -3.4136 -3.4136 -3.4038 -3.4038 -3.3985 -3.3985 -3.3646 -3.3646 -3.3491 -3.3491 -3.3358 -3.3358 -3.3308 -3.3308 -3.2895 -3.2895 -3.2762 -3.2762 -3.2622 -3.2622 -3.2340 -3.2340 -3.2186 -3.2186 -3.1889 -3.1889 -3.1798 -3.1798 -3.1601 -3.1601 -3.0538 -3.0538 -2.9670 -2.9670 0.9720 0.9720 1.4361 1.4361 2.7258 2.7258 3.0840 3.0840 3.2160 3.2160 3.4875 3.4875 3.7939 3.7939 4.2057 4.2057 4.3019 4.3019 4.4764 4.4764 4.6840 4.6840 4.7373 4.7373 4.9789 4.9789 5.2318 5.2318 5.3393 5.3393 5.9681 5.9681 6.0374 6.0374 6.2775 6.2775 6.3377 6.3377 6.4394 6.4394 6.4878 6.4878 6.5762 6.5762 6.7871 6.7871 6.8543 6.8543 6.9094 6.9094 7.0676 7.0676 7.4740 7.4740 7.6170 7.6170 7.7485 7.7485 7.9122 7.9122 8.1256 8.1256 8.1844 8.1844 8.2700 8.2700 8.7945 8.7945 9.4109 9.4109 9.6906 9.6906 12.1551 12.1551 12.9639 12.9639 13.3145 13.3145 13.8343 13.8343 14.4560 14.4560 14.9020 14.9020 15.0392 15.0392 15.2261 15.2261 15.3178 15.3178 15.5008 15.5008 15.8307 15.8307 16.0169 16.0169 16.1663 16.1663 16.6737 16.6737 16.8830 16.8830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2887-0.4082 ( 9341 PWs) bands (ev): -10.2223 -10.2223 -10.0839 -10.0839 -9.2441 -9.2441 -9.0112 -9.0112 -8.9724 -8.9724 -8.9340 -8.9340 -8.8876 -8.8876 -8.8541 -8.8541 -7.3277 -7.3277 -4.2259 -4.2259 -4.2168 -4.2168 -4.2106 -4.2106 -4.2062 -4.2062 -4.2021 -4.2021 -4.1936 -4.1936 -4.1247 -4.1247 -4.1031 -4.1031 -4.0733 -4.0733 -4.0248 -4.0248 -3.9857 -3.9857 -3.9057 -3.9057 -3.4598 -3.4598 -3.4143 -3.4143 -3.4078 -3.4078 -3.3942 -3.3942 -3.3705 -3.3705 -3.3509 -3.3509 -3.3393 -3.3393 -3.3308 -3.3308 -3.2917 -3.2917 -3.2701 -3.2701 -3.2568 -3.2568 -3.2175 -3.2175 -3.2129 -3.2129 -3.1997 -3.1997 -3.1836 -3.1836 -3.1590 -3.1590 -3.0683 -3.0683 -2.9630 -2.9630 0.9531 0.9531 1.4517 1.4517 2.8504 2.8504 2.8850 2.8850 3.2375 3.2375 3.3134 3.3134 3.8380 3.8380 4.3214 4.3214 4.3736 4.3736 4.4604 4.4604 4.6599 4.6599 4.8885 4.8885 5.0510 5.0510 5.1374 5.1374 5.5630 5.5630 5.8846 5.8846 5.9910 5.9910 6.2984 6.2984 6.3768 6.3768 6.4939 6.4939 6.5441 6.5441 6.5953 6.5953 6.6511 6.6511 6.7649 6.7649 6.8541 6.8541 7.1036 7.1036 7.3506 7.3506 7.6311 7.6311 7.6927 7.6927 8.0091 8.0091 8.1151 8.1151 8.1623 8.1623 8.2308 8.2308 8.7427 8.7427 9.3944 9.3944 9.7153 9.7153 12.5454 12.5454 12.9308 12.9308 13.2939 13.2939 13.6204 13.6204 14.3252 14.3252 14.5082 14.5082 14.8752 14.8752 14.9912 14.9912 15.0938 15.0938 15.6224 15.6224 15.8352 15.8352 16.4268 16.4268 16.4885 16.4885 16.6311 16.6311 17.0422 17.0422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5774 0.2041 ( 9360 PWs) bands (ev): -10.1759 -10.1759 -10.1412 -10.1412 -9.2059 -9.2059 -9.0175 -9.0175 -9.0036 -9.0036 -8.8931 -8.8931 -8.8905 -8.8905 -8.8824 -8.8824 -7.3262 -7.3262 -4.2293 -4.2293 -4.2255 -4.2255 -4.2113 -4.2113 -4.2058 -4.2058 -4.2001 -4.2001 -4.1944 -4.1944 -4.1226 -4.1226 -4.0839 -4.0839 -4.0643 -4.0643 -4.0637 -4.0637 -3.9791 -3.9791 -3.8986 -3.8986 -3.4704 -3.4704 -3.4158 -3.4158 -3.4111 -3.4111 -3.4027 -3.4027 -3.3559 -3.3559 -3.3520 -3.3520 -3.3335 -3.3335 -3.3142 -3.3142 -3.2872 -3.2872 -3.2846 -3.2846 -3.2475 -3.2475 -3.2450 -3.2450 -3.2061 -3.2061 -3.1983 -3.1983 -3.1780 -3.1780 -3.1695 -3.1695 -3.0699 -3.0699 -2.9450 -2.9450 1.0484 1.0484 1.3426 1.3426 2.9325 2.9325 2.9543 2.9543 3.2122 3.2122 3.4972 3.4972 3.6248 3.6248 3.6728 3.6728 4.6123 4.6123 4.6559 4.6559 4.8073 4.8073 4.8291 4.8291 4.8555 4.8555 5.7238 5.7238 5.7317 5.7317 5.8014 5.8014 6.0452 6.0452 6.2502 6.2502 6.2594 6.2594 6.3658 6.3658 6.4413 6.4413 6.4555 6.4555 6.7664 6.7664 6.8599 6.8599 6.9138 6.9138 6.9981 6.9981 7.0019 7.0019 7.5776 7.5776 7.8082 7.8082 8.0311 8.0311 8.1912 8.1912 8.2937 8.2937 8.3114 8.3114 8.3513 8.3513 9.5711 9.5711 9.7840 9.7840 12.8195 12.8195 12.9671 12.9671 13.0279 13.0279 14.1924 14.1924 14.2725 14.2725 14.4159 14.4159 14.4800 14.4800 15.0190 15.0190 15.1057 15.1057 15.2166 15.2166 16.0399 16.0399 16.0448 16.0448 16.2126 16.2126 17.1765 17.1765 17.3039 17.3056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5774 0.5103 ( 9340 PWs) bands (ev): -10.1837 -10.1837 -10.0942 -10.0942 -9.2936 -9.2936 -9.0204 -9.0204 -8.9930 -8.9930 -8.9116 -8.9116 -8.8825 -8.8825 -8.8488 -8.8488 -7.3133 -7.3133 -4.2268 -4.2268 -4.2170 -4.2170 -4.2121 -4.2121 -4.2009 -4.2009 -4.1977 -4.1977 -4.1907 -4.1907 -4.1335 -4.1335 -4.1063 -4.1063 -4.0632 -4.0632 -4.0250 -4.0250 -3.9831 -3.9831 -3.9127 -3.9127 -3.4539 -3.4539 -3.4136 -3.4136 -3.4038 -3.4038 -3.3985 -3.3985 -3.3646 -3.3646 -3.3491 -3.3491 -3.3358 -3.3358 -3.3308 -3.3308 -3.2895 -3.2895 -3.2762 -3.2762 -3.2622 -3.2622 -3.2340 -3.2340 -3.2186 -3.2186 -3.1889 -3.1889 -3.1798 -3.1798 -3.1601 -3.1601 -3.0538 -3.0538 -2.9670 -2.9670 0.9720 0.9720 1.4361 1.4361 2.7258 2.7258 3.0840 3.0840 3.2160 3.2160 3.4875 3.4875 3.7939 3.7939 4.2057 4.2057 4.3019 4.3019 4.4764 4.4764 4.6840 4.6840 4.7373 4.7373 4.9789 4.9789 5.2318 5.2318 5.3393 5.3393 5.9681 5.9681 6.0374 6.0374 6.2775 6.2775 6.3377 6.3377 6.4394 6.4394 6.4878 6.4878 6.5762 6.5762 6.7871 6.7871 6.8543 6.8543 6.9094 6.9094 7.0676 7.0676 7.4740 7.4740 7.6170 7.6170 7.7485 7.7485 7.9122 7.9122 8.1256 8.1256 8.1844 8.1844 8.2700 8.2700 8.7945 8.7945 9.4108 9.4108 9.6906 9.6906 12.1551 12.1551 12.9639 12.9639 13.3145 13.3145 13.8343 13.8343 14.4560 14.4560 14.9020 14.9020 15.0392 15.0392 15.2261 15.2261 15.3178 15.3178 15.5008 15.5008 15.8307 15.8307 16.0169 16.0169 16.1663 16.1663 16.6737 16.6737 16.8830 16.8830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5774-0.4082 ( 9384 PWs) bands (ev): -10.1747 -10.1747 -10.0633 -10.0633 -9.3552 -9.3552 -9.0317 -9.0317 -9.0262 -9.0262 -8.8826 -8.8826 -8.8739 -8.8739 -8.8384 -8.8384 -7.3004 -7.3004 -4.2293 -4.2293 -4.2216 -4.2216 -4.2075 -4.2075 -4.1979 -4.1979 -4.1820 -4.1820 -4.1784 -4.1784 -4.1534 -4.1534 -4.1061 -4.1061 -4.0454 -4.0454 -4.0307 -4.0307 -3.9823 -3.9823 -3.9280 -3.9280 -3.4342 -3.4342 -3.4249 -3.4249 -3.3972 -3.3972 -3.3939 -3.3939 -3.3592 -3.3592 -3.3536 -3.3536 -3.3330 -3.3330 -3.3272 -3.3272 -3.2815 -3.2815 -3.2721 -3.2721 -3.2624 -3.2624 -3.2622 -3.2622 -3.2327 -3.2327 -3.1866 -3.1866 -3.1635 -3.1635 -3.1628 -3.1628 -3.0380 -3.0380 -2.9900 -2.9900 0.8481 0.8481 1.6609 1.6609 2.5118 2.5118 3.2655 3.2655 3.3107 3.3107 3.5735 3.5735 4.1253 4.1253 4.1349 4.1349 4.1464 4.1464 4.1907 4.1907 4.4256 4.4256 4.6744 4.6744 4.9225 4.9225 4.9875 4.9875 5.5553 5.5553 6.1205 6.1205 6.1895 6.1895 6.2394 6.2394 6.2565 6.2565 6.2943 6.2943 6.3941 6.3941 6.6854 6.6854 6.8070 6.8070 7.0379 7.0379 7.0493 7.0493 7.1234 7.1234 7.5541 7.5541 7.6653 7.6653 7.6766 7.6766 7.7905 7.7905 8.1648 8.1648 8.1803 8.1803 8.2124 8.2124 8.7811 8.7811 9.5364 9.5364 9.7342 9.7342 11.5012 11.5012 13.0658 13.0658 13.3645 13.3645 14.3603 14.3603 14.4555 14.4555 15.0171 15.0171 15.0635 15.0635 15.2244 15.2244 15.4246 15.4246 15.6292 15.6292 16.0817 16.0817 16.1751 16.1751 16.2485 16.2485 16.5426 16.5426 16.9076 16.9077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.7217 0.1021 ( 9340 PWs) bands (ev): -10.1837 -10.1837 -10.0942 -10.0942 -9.2936 -9.2936 -9.0204 -9.0204 -8.9930 -8.9930 -8.9116 -8.9116 -8.8825 -8.8825 -8.8488 -8.8488 -7.3133 -7.3133 -4.2268 -4.2268 -4.2170 -4.2170 -4.2121 -4.2121 -4.2009 -4.2009 -4.1977 -4.1977 -4.1907 -4.1907 -4.1335 -4.1335 -4.1063 -4.1063 -4.0632 -4.0632 -4.0250 -4.0250 -3.9831 -3.9831 -3.9127 -3.9127 -3.4539 -3.4539 -3.4136 -3.4136 -3.4038 -3.4038 -3.3985 -3.3985 -3.3646 -3.3646 -3.3491 -3.3491 -3.3358 -3.3358 -3.3308 -3.3308 -3.2895 -3.2895 -3.2762 -3.2762 -3.2622 -3.2622 -3.2340 -3.2340 -3.2186 -3.2186 -3.1889 -3.1889 -3.1798 -3.1798 -3.1601 -3.1601 -3.0538 -3.0538 -2.9670 -2.9670 0.9720 0.9720 1.4361 1.4361 2.7258 2.7258 3.0840 3.0840 3.2160 3.2160 3.4875 3.4875 3.7939 3.7939 4.2057 4.2057 4.3019 4.3019 4.4764 4.4764 4.6840 4.6840 4.7373 4.7373 4.9789 4.9789 5.2318 5.2318 5.3393 5.3393 5.9681 5.9681 6.0374 6.0374 6.2775 6.2775 6.3377 6.3377 6.4394 6.4394 6.4878 6.4878 6.5762 6.5762 6.7871 6.7871 6.8543 6.8543 6.9094 6.9094 7.0676 7.0676 7.4740 7.4740 7.6170 7.6170 7.7485 7.7485 7.9122 7.9122 8.1256 8.1256 8.1844 8.1844 8.2700 8.2700 8.7945 8.7945 9.4109 9.4109 9.6906 9.6906 12.1551 12.1551 12.9639 12.9639 13.3145 13.3145 13.8343 13.8343 14.4560 14.4560 14.9020 14.9020 15.0392 15.0392 15.2261 15.2261 15.3178 15.3178 15.5008 15.5008 15.8307 15.8307 16.0169 16.0169 16.1663 16.1663 16.6737 16.6737 16.8830 16.8830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.7217 0.4082 ( 9341 PWs) bands (ev): -10.2223 -10.2223 -10.0839 -10.0839 -9.2441 -9.2441 -9.0112 -9.0112 -8.9725 -8.9725 -8.9340 -8.9340 -8.8876 -8.8876 -8.8541 -8.8541 -7.3277 -7.3277 -4.2259 -4.2259 -4.2168 -4.2168 -4.2106 -4.2106 -4.2062 -4.2062 -4.2021 -4.2021 -4.1936 -4.1936 -4.1247 -4.1247 -4.1031 -4.1031 -4.0733 -4.0733 -4.0248 -4.0248 -3.9857 -3.9857 -3.9057 -3.9057 -3.4598 -3.4598 -3.4143 -3.4143 -3.4078 -3.4078 -3.3942 -3.3942 -3.3705 -3.3705 -3.3509 -3.3509 -3.3393 -3.3393 -3.3308 -3.3308 -3.2917 -3.2917 -3.2701 -3.2701 -3.2568 -3.2568 -3.2175 -3.2175 -3.2129 -3.2129 -3.1997 -3.1997 -3.1836 -3.1836 -3.1590 -3.1590 -3.0683 -3.0683 -2.9630 -2.9630 0.9531 0.9531 1.4517 1.4517 2.8504 2.8504 2.8850 2.8850 3.2375 3.2375 3.3134 3.3134 3.8380 3.8380 4.3214 4.3214 4.3736 4.3736 4.4604 4.4604 4.6599 4.6599 4.8885 4.8885 5.0510 5.0510 5.1374 5.1374 5.5630 5.5630 5.8846 5.8846 5.9910 5.9910 6.2984 6.2984 6.3768 6.3768 6.4939 6.4939 6.5441 6.5441 6.5953 6.5953 6.6511 6.6511 6.7649 6.7649 6.8541 6.8541 7.1036 7.1036 7.3506 7.3506 7.6311 7.6311 7.6927 7.6927 8.0091 8.0091 8.1151 8.1151 8.1623 8.1623 8.2308 8.2308 8.7427 8.7427 9.3944 9.3944 9.7153 9.7153 12.5454 12.5454 12.9308 12.9308 13.2939 13.2939 13.6204 13.6204 14.3252 14.3252 14.5082 14.5082 14.8752 14.8752 14.9912 14.9912 15.0938 15.0938 15.6224 15.6224 15.8352 15.8352 16.4268 16.4268 16.4885 16.4885 16.6311 16.6311 17.0422 17.0422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.7217-0.2041 ( 9340 PWs) bands (ev): -10.1230 -10.1230 -10.1219 -10.1219 -9.3549 -9.3549 -9.0294 -9.0294 -8.9516 -8.9516 -8.9490 -8.9490 -8.8780 -8.8780 -8.8382 -8.8382 -7.2994 -7.2994 -4.2252 -4.2252 -4.2179 -4.2179 -4.2114 -4.2114 -4.2028 -4.2028 -4.1958 -4.1958 -4.1809 -4.1809 -4.1350 -4.1350 -4.1197 -4.1197 -4.0606 -4.0606 -4.0118 -4.0118 -3.9836 -3.9836 -3.9205 -3.9205 -3.4510 -3.4510 -3.4018 -3.4018 -3.4009 -3.4009 -3.3947 -3.3947 -3.3685 -3.3685 -3.3490 -3.3490 -3.3427 -3.3427 -3.3318 -3.3318 -3.2965 -3.2965 -3.2716 -3.2716 -3.2687 -3.2687 -3.2360 -3.2360 -3.2253 -3.2253 -3.1890 -3.1890 -3.1678 -3.1678 -3.1650 -3.1650 -3.0394 -3.0394 -2.9711 -2.9711 1.1816 1.1816 1.1861 1.1861 2.7013 2.7013 3.1188 3.1188 3.2444 3.2444 3.8182 3.8182 3.8263 3.8263 4.2137 4.2137 4.3008 4.3008 4.3786 4.3786 4.3804 4.3804 4.6824 4.6824 5.1767 5.1767 5.1823 5.1823 5.2826 5.2826 5.3678 5.3678 6.2231 6.2231 6.2328 6.2328 6.3793 6.3793 6.4740 6.4740 6.5949 6.5949 6.6766 6.6766 6.6913 6.6913 6.8441 6.8441 7.0440 7.0440 7.1174 7.1174 7.5474 7.5474 7.6808 7.6808 7.7023 7.7023 7.9474 7.9474 7.9861 7.9861 8.1472 8.1472 8.4327 8.4327 9.1064 9.1064 9.3091 9.3091 9.4890 9.4890 11.9665 11.9665 12.8202 12.8202 13.6769 13.6769 13.6851 13.6851 14.6567 14.6567 15.2339 15.2339 15.2465 15.2465 15.3778 15.3778 15.6653 15.6653 15.7293 15.7293 15.8537 15.8537 15.9237 15.9237 16.0435 16.0435 16.0770 16.0770 16.3157 16.3157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 10.5831 ev ! total energy = -1221.85184610 Ry Harris-Foulkes estimate = -1221.85184610 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.90959957 Ry hartree contribution = 283.92403016 Ry xc contribution = -382.37618322 Ry ewald contribution = -809.49009347 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file In6Ge2PtO9.save init_run : 4.25s CPU 4.40s WALL ( 1 calls) electrons : 189.11s CPU 192.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.56s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 162.90s CPU 164.31s WALL ( 16 calls) sum_band : 23.14s CPU 24.28s WALL ( 16 calls) v_of_rho : 0.28s CPU 0.27s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.24s CPU 0.25s WALL ( 17 calls) newd : 2.61s CPU 3.65s WALL ( 17 calls) mix_rho : 0.16s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.20s WALL ( 429 calls) cegterg : 158.28s CPU 159.61s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.24s WALL ( 208 calls) addusdens : 1.46s CPU 2.37s WALL ( 16 calls) Called by *egterg: h_psi : 91.46s CPU 92.67s WALL ( 894 calls) s_psi : 10.04s CPU 10.02s WALL ( 894 calls) g_psi : 0.12s CPU 0.10s WALL ( 673 calls) cdiaghg : 44.85s CPU 44.92s WALL ( 881 calls) cegterg:over : 6.13s CPU 6.17s WALL ( 673 calls) cegterg:upda : 3.76s CPU 3.82s WALL ( 673 calls) cegterg:last : 1.72s CPU 1.72s WALL ( 208 calls) cdiaghg:chol : 2.20s CPU 2.12s WALL ( 881 calls) cdiaghg:inve : 1.65s CPU 1.66s WALL ( 881 calls) cdiaghg:para : 3.53s CPU 3.56s WALL ( 1762 calls) Called by h_psi: h_psi:vloc : 75.05s CPU 76.23s WALL ( 894 calls) h_psi:vnl : 16.22s CPU 16.28s WALL ( 894 calls) add_vuspsi : 8.02s CPU 8.12s WALL ( 894 calls) General routines calbec : 11.33s CPU 11.28s WALL ( 1102 calls) fft : 0.88s CPU 0.87s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 84.45s CPU 85.69s WALL ( 458760 calls) interpolate : 0.21s CPU 0.20s WALL ( 132 calls) Parallel routines fft_scatter : 57.42s CPU 58.22s WALL ( 459403 calls) PWSCF : 3m21.47s CPU 3m27.60s WALL This run was terminated on: 21: 2:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=