Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:21:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 32 9 3581 1004 151 Max 75 33 10 3585 1041 155 Sum 5353 2335 649 257923 73889 10969 bravais-lattice index = 14 lattice parameter (alat) = 13.3798 a.u. unit-cell volume = 1693.6714 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 162.00 number of Kohn-Sham states= 194 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)= 13.379752 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 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. # 2 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 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 257923 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 73889 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 268, 194) NL pseudopotentials 0.85 Mb ( 134, 418) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3585) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 268, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 2.47 Mb ( 418, 2, 194) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 161.97681, renormalised to 162.00000 Starting wfc are 226 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 83.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 20.5 secs total energy = -1505.74444953 Ry Harris-Foulkes estimate = -1508.99144350 Ry estimated scf accuracy < 4.23523529 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 4.5 total cpu time spent up to now is 38.1 secs total energy = -1505.78310934 Ry Harris-Foulkes estimate = -1510.48607111 Ry estimated scf accuracy < 11.56582054 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 3.5 total cpu time spent up to now is 53.4 secs total energy = -1507.93235891 Ry Harris-Foulkes estimate = -1508.21543832 Ry estimated scf accuracy < 0.81146646 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 2.2 total cpu time spent up to now is 64.3 secs total energy = -1508.07911134 Ry Harris-Foulkes estimate = -1508.10587643 Ry estimated scf accuracy < 0.07477371 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 4.1 total cpu time spent up to now is 77.9 secs total energy = -1508.09081698 Ry Harris-Foulkes estimate = -1508.09211819 Ry estimated scf accuracy < 0.00476496 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 5.8 total cpu time spent up to now is 97.2 secs total energy = -1508.09195950 Ry Harris-Foulkes estimate = -1508.09233256 Ry estimated scf accuracy < 0.00091126 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-07, avg # of iterations = 2.2 total cpu time spent up to now is 108.6 secs total energy = -1508.09204220 Ry Harris-Foulkes estimate = -1508.09208586 Ry estimated scf accuracy < 0.00010673 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 121.1 secs total energy = -1508.09206332 Ry Harris-Foulkes estimate = -1508.09206457 Ry estimated scf accuracy < 0.00000408 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.8 total cpu time spent up to now is 140.1 secs total energy = -1508.09206555 Ry Harris-Foulkes estimate = -1508.09206729 Ry estimated scf accuracy < 0.00000528 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 151.7 secs total energy = -1508.09206606 Ry Harris-Foulkes estimate = -1508.09206628 Ry estimated scf accuracy < 0.00000061 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 3.2 total cpu time spent up to now is 164.5 secs total energy = -1508.09206622 Ry Harris-Foulkes estimate = -1508.09206623 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 3.5 total cpu time spent up to now is 180.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -9.1666 -9.1666 -8.5785 -8.5785 -8.5763 -8.5763 -8.5763 -8.5763 -8.5382 -8.5382 -8.3983 -8.3983 -8.3982 -8.3982 -8.3953 -8.3953 -4.4860 -4.4860 -4.4860 -4.4860 -4.4740 -4.4740 -4.4740 -4.4740 -4.1296 -4.1296 -4.1296 -4.1296 -4.1028 -4.1028 -4.1028 -4.1028 -4.1004 -4.1004 -4.0859 -4.0859 -4.0412 -4.0412 -3.9926 -3.9926 -3.9926 -3.9926 -3.9432 -3.9432 -3.9432 -3.9432 -3.8750 -3.8750 -3.8750 -3.8750 -3.8572 -3.8572 -3.8572 -3.8572 -3.6982 -3.6982 -3.6837 -3.6837 -3.6334 -3.6334 -3.2331 -3.2331 -3.2171 -3.2171 -3.1969 -3.1969 -3.1969 -3.1969 -3.1872 -3.1872 -3.1843 -3.1843 -3.1843 -3.1843 -3.1616 -3.1616 -3.0705 -3.0705 -3.0705 -3.0705 -3.0198 -3.0198 -3.0198 -3.0198 -2.9041 -2.9041 -2.9041 -2.9041 -2.8963 -2.8963 -2.8957 -2.8957 -2.8957 -2.8957 -2.7388 -2.7388 1.9731 1.9731 3.6795 3.6795 3.7314 3.7314 3.7314 3.7314 3.9341 3.9341 3.9693 3.9693 3.9693 3.9693 4.1420 4.1420 5.7382 5.7382 5.7382 5.7382 5.8203 5.8203 6.1187 6.1187 6.1187 6.1187 6.1762 6.1762 6.3754 6.3754 6.3754 6.3754 6.4066 6.4066 6.6284 6.6284 6.7062 6.7062 6.7062 6.7062 6.7253 6.7253 6.7253 6.7253 7.4013 7.4013 7.4554 7.4554 7.4554 7.4554 7.7828 7.7828 7.7828 7.7828 7.8795 7.8795 7.8795 7.8795 8.1783 8.1783 9.5622 9.5622 9.9032 9.9032 9.9032 9.9032 10.5375 10.5375 13.6871 13.6871 13.6925 13.6925 13.6925 13.6925 13.9689 13.9689 13.9689 13.9689 14.7271 14.7271 14.7271 14.7271 14.9012 14.9012 14.9746 14.9746 15.9332 15.9332 16.8844 16.8844 17.5650 17.5650 17.5650 17.5650 17.6533 17.6533 17.8707 17.8707 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9240 PWs) bands (ev): -9.1009 -9.1009 -8.6881 -8.6881 -8.5825 -8.5825 -8.5812 -8.5812 -8.5536 -8.5536 -8.3941 -8.3941 -8.3921 -8.3921 -8.3305 -8.3305 -4.4827 -4.4827 -4.4822 -4.4822 -4.4735 -4.4735 -4.4727 -4.4727 -4.1202 -4.1202 -4.1166 -4.1166 -4.1071 -4.1071 -4.0989 -4.0989 -4.0970 -4.0970 -4.0859 -4.0859 -4.0162 -4.0162 -4.0162 -4.0162 -4.0024 -4.0024 -3.9702 -3.9702 -3.9670 -3.9670 -3.9205 -3.9205 -3.8872 -3.8872 -3.8401 -3.8401 -3.8179 -3.8179 -3.7300 -3.7300 -3.6801 -3.6801 -3.6340 -3.6340 -3.2428 -3.2428 -3.2290 -3.2290 -3.2224 -3.2224 -3.2086 -3.2086 -3.1980 -3.1980 -3.1896 -3.1896 -3.1595 -3.1595 -3.1548 -3.1548 -3.0838 -3.0838 -3.0812 -3.0812 -3.0454 -3.0454 -3.0373 -3.0373 -2.9549 -2.9549 -2.8953 -2.8953 -2.8926 -2.8926 -2.8508 -2.8508 -2.8497 -2.8497 -2.6657 -2.6657 2.2610 2.2610 3.2481 3.2481 3.7529 3.7529 3.7901 3.7901 3.8008 3.8008 4.1047 4.1047 4.1117 4.1117 4.6305 4.6305 5.3150 5.3150 5.3658 5.3658 5.6750 5.6750 6.1326 6.1326 6.1590 6.1590 6.1834 6.1834 6.2226 6.2226 6.3261 6.3261 6.3917 6.3917 6.6845 6.6845 6.6867 6.6867 6.9751 6.9751 7.0123 7.0123 7.1386 7.1386 7.2205 7.2205 7.2413 7.2413 7.4050 7.4050 7.7432 7.7432 7.8399 7.8399 7.9398 7.9398 7.9497 7.9497 8.1497 8.1497 8.8483 8.8483 9.6918 9.6918 9.9122 9.9122 11.6404 11.6404 13.3258 13.3258 13.3413 13.3413 13.4411 13.4411 14.3841 14.3841 14.5881 14.5881 14.5991 14.5991 14.8997 14.8997 15.0009 15.0009 15.4545 15.4545 16.1485 16.1485 16.8758 16.8758 17.1204 17.1204 17.1683 17.1683 17.6240 17.6240 17.7094 17.7094 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9204 PWs) bands (ev): -8.9781 -8.9781 -8.8464 -8.8464 -8.5871 -8.5871 -8.5858 -8.5858 -8.5494 -8.5494 -8.3903 -8.3903 -8.3882 -8.3882 -8.2932 -8.2932 -4.4784 -4.4784 -4.4782 -4.4782 -4.4730 -4.4730 -4.4722 -4.4722 -4.1106 -4.1106 -4.1098 -4.1098 -4.0957 -4.0957 -4.0930 -4.0930 -4.0903 -4.0903 -4.0801 -4.0801 -4.0484 -4.0484 -4.0335 -4.0335 -3.9976 -3.9976 -3.9884 -3.9884 -3.9814 -3.9814 -3.9448 -3.9448 -3.8781 -3.8781 -3.8122 -3.8122 -3.8058 -3.8058 -3.7947 -3.7947 -3.6580 -3.6580 -3.6493 -3.6493 -3.2527 -3.2527 -3.2482 -3.2482 -3.2376 -3.2376 -3.2251 -3.2251 -3.1971 -3.1971 -3.1699 -3.1699 -3.1558 -3.1558 -3.1267 -3.1267 -3.1032 -3.1032 -3.1003 -3.1003 -3.0736 -3.0736 -3.0566 -3.0566 -2.9807 -2.9807 -2.9059 -2.9059 -2.8784 -2.8784 -2.8128 -2.8128 -2.8086 -2.8086 -2.6109 -2.6109 2.8017 2.8017 2.8980 2.8980 3.5387 3.5387 3.8691 3.8691 3.9168 3.9168 4.1637 4.1637 4.1788 4.1788 4.5645 4.5645 5.1125 5.1125 5.2011 5.2011 6.0215 6.0215 6.0230 6.0230 6.0432 6.0432 6.1754 6.1754 6.2050 6.2050 6.2307 6.2307 6.4029 6.4029 6.7340 6.7340 6.7391 6.7391 7.0093 7.0093 7.0498 7.0498 7.2143 7.2143 7.2344 7.2344 7.2695 7.2695 7.3660 7.3660 7.6590 7.6590 7.9016 7.9016 7.9305 7.9305 7.9768 7.9768 8.1076 8.1076 8.4466 8.4466 9.6771 9.6771 9.9167 9.9167 12.5498 12.5498 12.9606 12.9606 13.1621 13.1621 13.2241 13.2241 14.6334 14.6334 14.8523 14.8523 15.0546 15.0546 15.1454 15.1454 15.1657 15.1657 15.2188 15.2188 16.3607 16.3607 16.6629 16.6629 16.6770 16.6770 17.3649 17.3649 17.4371 17.4371 17.5155 17.5155 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9240 PWs) bands (ev): -9.1009 -9.1009 -8.6881 -8.6881 -8.5825 -8.5825 -8.5812 -8.5812 -8.5536 -8.5536 -8.3941 -8.3941 -8.3921 -8.3921 -8.3305 -8.3305 -4.4827 -4.4827 -4.4822 -4.4822 -4.4735 -4.4735 -4.4727 -4.4727 -4.1202 -4.1202 -4.1166 -4.1166 -4.1071 -4.1071 -4.0989 -4.0989 -4.0970 -4.0970 -4.0859 -4.0859 -4.0162 -4.0162 -4.0162 -4.0162 -4.0024 -4.0024 -3.9702 -3.9702 -3.9670 -3.9670 -3.9205 -3.9205 -3.8872 -3.8872 -3.8401 -3.8401 -3.8179 -3.8179 -3.7300 -3.7300 -3.6801 -3.6801 -3.6340 -3.6340 -3.2428 -3.2428 -3.2290 -3.2290 -3.2224 -3.2224 -3.2086 -3.2086 -3.1980 -3.1980 -3.1896 -3.1896 -3.1595 -3.1595 -3.1548 -3.1548 -3.0838 -3.0838 -3.0812 -3.0812 -3.0454 -3.0454 -3.0373 -3.0373 -2.9549 -2.9549 -2.8953 -2.8953 -2.8926 -2.8926 -2.8508 -2.8508 -2.8497 -2.8497 -2.6657 -2.6657 2.2610 2.2610 3.2481 3.2481 3.7529 3.7529 3.7901 3.7901 3.8008 3.8008 4.1047 4.1047 4.1117 4.1117 4.6305 4.6305 5.3150 5.3150 5.3658 5.3658 5.6750 5.6750 6.1326 6.1326 6.1590 6.1590 6.1834 6.1834 6.2226 6.2226 6.3261 6.3261 6.3917 6.3917 6.6845 6.6845 6.6867 6.6867 6.9751 6.9751 7.0123 7.0123 7.1386 7.1386 7.2205 7.2205 7.2413 7.2413 7.4049 7.4049 7.7432 7.7432 7.8399 7.8399 7.9398 7.9398 7.9497 7.9497 8.1497 8.1497 8.8483 8.8483 9.6918 9.6918 9.9122 9.9122 11.6404 11.6404 13.3258 13.3258 13.3413 13.3413 13.4411 13.4411 14.3841 14.3841 14.5881 14.5881 14.5991 14.5991 14.8997 14.8997 15.0009 15.0009 15.4545 15.4545 16.1485 16.1485 16.8758 16.8758 17.1204 17.1204 17.1683 17.1683 17.6240 17.6240 17.7094 17.7094 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9197 PWs) bands (ev): -9.0793 -9.0793 -8.6610 -8.6610 -8.6215 -8.6215 -8.5903 -8.5903 -8.5854 -8.5854 -8.3903 -8.3903 -8.3879 -8.3879 -8.3059 -8.3059 -4.4837 -4.4837 -4.4795 -4.4795 -4.4774 -4.4774 -4.4673 -4.4673 -4.1231 -4.1231 -4.1083 -4.1083 -4.1042 -4.1042 -4.0994 -4.0994 -4.0971 -4.0971 -4.0782 -4.0782 -4.0224 -4.0224 -4.0111 -4.0111 -4.0078 -4.0078 -3.9787 -3.9787 -3.9700 -3.9700 -3.9270 -3.9270 -3.8882 -3.8882 -3.8631 -3.8631 -3.8059 -3.8059 -3.7301 -3.7301 -3.6797 -3.6797 -3.6316 -3.6316 -3.2474 -3.2474 -3.2335 -3.2335 -3.2283 -3.2283 -3.2111 -3.2111 -3.1910 -3.1910 -3.1857 -3.1857 -3.1758 -3.1758 -3.1455 -3.1455 -3.0947 -3.0947 -3.0735 -3.0735 -3.0631 -3.0631 -3.0467 -3.0467 -2.9408 -2.9408 -2.9351 -2.9351 -2.9031 -2.9031 -2.8267 -2.8267 -2.8084 -2.8084 -2.6416 -2.6416 2.3313 2.3313 2.9823 2.9823 3.7848 3.7848 4.0033 4.0033 4.0358 4.0358 4.0983 4.0983 4.1575 4.1575 4.7229 4.7229 5.1704 5.1704 5.1741 5.1741 5.8446 5.8446 5.9025 5.9025 5.9967 5.9967 6.0618 6.0618 6.1413 6.1413 6.4330 6.4330 6.4353 6.4353 6.4836 6.4836 6.7569 6.7569 7.0301 7.0301 7.1780 7.1780 7.1894 7.1894 7.2271 7.2271 7.2487 7.2487 7.2702 7.2702 7.7755 7.7755 7.7984 7.7984 7.9443 7.9443 8.0852 8.0852 8.1783 8.1783 8.8100 8.8100 9.6809 9.6809 9.9107 9.9107 11.8274 11.8274 12.7285 12.7285 13.8646 13.8646 14.0400 14.0400 14.1303 14.1303 14.1714 14.1714 14.7201 14.7201 15.1177 15.1177 15.2297 15.2297 15.7920 15.7920 16.1269 16.1269 16.4469 16.4469 16.8424 16.8424 16.9363 16.9363 17.3426 17.3426 17.3792 17.3792 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9221 PWs) bands (ev): -8.9553 -8.9553 -8.7973 -8.7973 -8.7034 -8.7034 -8.5923 -8.5923 -8.5097 -8.5097 -8.4100 -8.4100 -8.3853 -8.3853 -8.2637 -8.2637 -4.4875 -4.4875 -4.4790 -4.4790 -4.4717 -4.4717 -4.4605 -4.4605 -4.1169 -4.1169 -4.1076 -4.1076 -4.0996 -4.0996 -4.0892 -4.0892 -4.0821 -4.0821 -4.0664 -4.0664 -4.0427 -4.0427 -4.0246 -4.0246 -4.0055 -4.0055 -3.9982 -3.9982 -3.9925 -3.9925 -3.9418 -3.9418 -3.9008 -3.9008 -3.8532 -3.8532 -3.8129 -3.8129 -3.7593 -3.7593 -3.6579 -3.6579 -3.6403 -3.6403 -3.2738 -3.2738 -3.2531 -3.2531 -3.2237 -3.2237 -3.2089 -3.2089 -3.1951 -3.1951 -3.1749 -3.1749 -3.1617 -3.1617 -3.1404 -3.1404 -3.1142 -3.1142 -3.0903 -3.0903 -3.0877 -3.0877 -3.0673 -3.0673 -2.9993 -2.9993 -2.9173 -2.9173 -2.8733 -2.8733 -2.7959 -2.7959 -2.7703 -2.7703 -2.5865 -2.5865 2.7515 2.7515 2.8707 2.8707 3.3601 3.3601 3.9779 3.9779 4.0155 4.0155 4.3327 4.3327 4.4640 4.4640 4.8950 4.8950 5.1214 5.1214 5.2663 5.2663 5.6061 5.6061 5.6620 5.6620 5.8626 5.8626 5.9031 5.9031 6.0892 6.0892 6.2490 6.2490 6.3391 6.3391 6.7710 6.7710 6.8419 6.8419 6.9082 6.9082 7.0600 7.0600 7.1330 7.1330 7.1982 7.1982 7.4009 7.4009 7.4476 7.4476 7.7001 7.7001 7.8171 7.8171 7.9870 7.9870 8.1250 8.1250 8.1403 8.1403 8.9000 8.9000 9.5413 9.5413 9.8335 9.8335 12.2463 12.2463 13.1067 13.1067 13.4274 13.4274 13.5509 13.5509 14.4980 14.4980 15.0268 15.0268 15.1565 15.1565 15.2683 15.2683 15.5353 15.5353 15.7682 15.7682 15.9168 15.9168 16.2618 16.2618 16.3500 16.3500 16.5008 16.5008 16.9883 16.9883 17.2565 17.2565 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9197 PWs) bands (ev): -9.0044 -9.0044 -8.7516 -8.7516 -8.7018 -8.7018 -8.5865 -8.5865 -8.4816 -8.4816 -8.4252 -8.4252 -8.3892 -8.3892 -8.2783 -8.2783 -4.4867 -4.4867 -4.4800 -4.4800 -4.4725 -4.4725 -4.4625 -4.4625 -4.1159 -4.1159 -4.1105 -4.1105 -4.1001 -4.1001 -4.0950 -4.0950 -4.0883 -4.0883 -4.0709 -4.0709 -4.0357 -4.0357 -4.0236 -4.0236 -4.0012 -4.0012 -3.9913 -3.9913 -3.9872 -3.9872 -3.9203 -3.9203 -3.9187 -3.9187 -3.8375 -3.8375 -3.8084 -3.8084 -3.7649 -3.7649 -3.6621 -3.6621 -3.6385 -3.6385 -3.2651 -3.2651 -3.2513 -3.2513 -3.2305 -3.2305 -3.2071 -3.2071 -3.1918 -3.1918 -3.1783 -3.1783 -3.1574 -3.1574 -3.1378 -3.1378 -3.1052 -3.1052 -3.0853 -3.0853 -3.0787 -3.0787 -3.0591 -3.0591 -3.0026 -3.0026 -2.9122 -2.9122 -2.8642 -2.8642 -2.8117 -2.8117 -2.7971 -2.7971 -2.6058 -2.6058 2.6366 2.6366 3.0357 3.0357 3.3601 3.3601 3.7796 3.7796 3.9448 3.9448 4.3156 4.3156 4.5399 4.5399 4.7192 4.7192 5.2443 5.2443 5.3198 5.3198 5.4592 5.4592 5.8613 5.8613 5.9363 5.9363 6.0618 6.0618 6.1192 6.1192 6.2050 6.2050 6.2778 6.2778 6.8397 6.8397 6.9883 6.9883 7.0339 7.0339 7.0679 7.0679 7.1231 7.1231 7.2573 7.2573 7.2681 7.2681 7.3206 7.3206 7.7583 7.7583 7.7925 7.7925 7.9710 7.9710 8.0500 8.0500 8.1245 8.1245 8.7316 8.7316 9.6028 9.6028 9.8472 9.8472 12.4733 12.4733 12.8619 12.8619 13.1595 13.1595 13.5765 13.5765 14.3846 14.3846 15.0079 15.0079 15.1119 15.1119 15.2170 15.2170 15.2747 15.2747 15.6611 15.6611 15.7906 15.7906 16.5751 16.5751 16.7436 16.7436 16.9419 16.9419 17.0390 17.0390 17.4011 17.4011 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9204 PWs) bands (ev): -8.9781 -8.9781 -8.8464 -8.8464 -8.5871 -8.5871 -8.5858 -8.5858 -8.5494 -8.5494 -8.3903 -8.3903 -8.3882 -8.3882 -8.2932 -8.2932 -4.4784 -4.4784 -4.4782 -4.4782 -4.4730 -4.4730 -4.4722 -4.4722 -4.1106 -4.1106 -4.1098 -4.1098 -4.0957 -4.0957 -4.0930 -4.0930 -4.0903 -4.0903 -4.0801 -4.0801 -4.0484 -4.0484 -4.0335 -4.0335 -3.9976 -3.9976 -3.9884 -3.9884 -3.9814 -3.9814 -3.9448 -3.9448 -3.8781 -3.8781 -3.8122 -3.8122 -3.8058 -3.8058 -3.7947 -3.7947 -3.6580 -3.6580 -3.6493 -3.6493 -3.2527 -3.2527 -3.2482 -3.2482 -3.2376 -3.2376 -3.2251 -3.2251 -3.1971 -3.1971 -3.1699 -3.1699 -3.1558 -3.1558 -3.1267 -3.1267 -3.1032 -3.1032 -3.1003 -3.1003 -3.0736 -3.0736 -3.0566 -3.0566 -2.9807 -2.9807 -2.9059 -2.9059 -2.8784 -2.8784 -2.8128 -2.8128 -2.8086 -2.8086 -2.6109 -2.6109 2.8017 2.8017 2.8979 2.8979 3.5387 3.5387 3.8691 3.8691 3.9168 3.9168 4.1637 4.1637 4.1788 4.1788 4.5645 4.5645 5.1125 5.1125 5.2011 5.2011 6.0215 6.0215 6.0230 6.0230 6.0432 6.0432 6.1754 6.1754 6.2050 6.2050 6.2307 6.2307 6.4029 6.4029 6.7340 6.7340 6.7390 6.7390 7.0093 7.0093 7.0498 7.0498 7.2143 7.2143 7.2344 7.2344 7.2695 7.2695 7.3660 7.3660 7.6590 7.6590 7.9016 7.9016 7.9305 7.9305 7.9768 7.9768 8.1076 8.1076 8.4466 8.4466 9.6771 9.6771 9.9167 9.9167 12.5498 12.5498 12.9606 12.9606 13.1621 13.1621 13.2241 13.2241 14.6334 14.6334 14.8523 14.8523 15.0546 15.0546 15.1454 15.1454 15.1657 15.1657 15.2188 15.2188 16.3607 16.3607 16.6629 16.6629 16.6770 16.6770 17.3649 17.3649 17.4371 17.4371 17.5155 17.5155 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9221 PWs) bands (ev): -8.9553 -8.9553 -8.7973 -8.7973 -8.7034 -8.7034 -8.5923 -8.5923 -8.5096 -8.5096 -8.4100 -8.4100 -8.3853 -8.3853 -8.2637 -8.2637 -4.4875 -4.4875 -4.4790 -4.4790 -4.4717 -4.4717 -4.4605 -4.4605 -4.1169 -4.1169 -4.1076 -4.1076 -4.0996 -4.0996 -4.0892 -4.0892 -4.0821 -4.0821 -4.0664 -4.0664 -4.0427 -4.0427 -4.0246 -4.0246 -4.0055 -4.0055 -3.9982 -3.9982 -3.9925 -3.9925 -3.9418 -3.9418 -3.9008 -3.9008 -3.8532 -3.8532 -3.8129 -3.8129 -3.7593 -3.7593 -3.6579 -3.6579 -3.6403 -3.6403 -3.2738 -3.2738 -3.2531 -3.2531 -3.2237 -3.2237 -3.2089 -3.2089 -3.1951 -3.1951 -3.1749 -3.1749 -3.1617 -3.1617 -3.1404 -3.1404 -3.1142 -3.1142 -3.0903 -3.0903 -3.0877 -3.0877 -3.0673 -3.0673 -2.9993 -2.9993 -2.9173 -2.9173 -2.8733 -2.8733 -2.7959 -2.7959 -2.7703 -2.7703 -2.5865 -2.5865 2.7515 2.7515 2.8707 2.8707 3.3601 3.3601 3.9779 3.9779 4.0155 4.0155 4.3327 4.3327 4.4640 4.4640 4.8950 4.8950 5.1214 5.1214 5.2663 5.2663 5.6061 5.6061 5.6620 5.6620 5.8626 5.8626 5.9031 5.9031 6.0892 6.0892 6.2490 6.2490 6.3391 6.3391 6.7710 6.7710 6.8419 6.8419 6.9082 6.9082 7.0600 7.0600 7.1330 7.1330 7.1982 7.1982 7.4009 7.4009 7.4476 7.4476 7.7001 7.7001 7.8171 7.8171 7.9870 7.9870 8.1250 8.1250 8.1403 8.1403 8.9000 8.9000 9.5413 9.5413 9.8335 9.8335 12.2463 12.2463 13.1067 13.1067 13.4274 13.4274 13.5509 13.5509 14.4980 14.4980 15.0268 15.0268 15.1565 15.1565 15.2683 15.2683 15.5353 15.5353 15.7682 15.7682 15.9168 15.9168 16.2618 16.2618 16.3500 16.3500 16.5008 16.5008 16.9882 16.9882 17.2565 17.2565 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 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9272 PWs) bands (ev): -8.8833 -8.8833 -8.8537 -8.8537 -8.6716 -8.6716 -8.6017 -8.6017 -8.5940 -8.5940 -8.3848 -8.3848 -8.3788 -8.3788 -8.2476 -8.2476 -4.4845 -4.4845 -4.4807 -4.4807 -4.4692 -4.4692 -4.4619 -4.4619 -4.1134 -4.1134 -4.1070 -4.1070 -4.0988 -4.0988 -4.0924 -4.0924 -4.0710 -4.0710 -4.0559 -4.0559 -4.0493 -4.0493 -4.0215 -4.0215 -4.0150 -4.0150 -3.9989 -3.9989 -3.9974 -3.9974 -3.9671 -3.9671 -3.9016 -3.9016 -3.8617 -3.8617 -3.8202 -3.8202 -3.7420 -3.7420 -3.6508 -3.6508 -3.6486 -3.6486 -3.2782 -3.2782 -3.2491 -3.2491 -3.2220 -3.2220 -3.2001 -3.2001 -3.1889 -3.1889 -3.1789 -3.1789 -3.1781 -3.1781 -3.1746 -3.1746 -3.1249 -3.1249 -3.0871 -3.0871 -3.0855 -3.0855 -3.0850 -3.0850 -2.9653 -2.9653 -2.9368 -2.9368 -2.8877 -2.8877 -2.7791 -2.7791 -2.7380 -2.7380 -2.5656 -2.5656 2.6103 2.6103 2.7979 2.7979 3.6538 3.6538 4.0330 4.0330 4.2700 4.2700 4.4770 4.4770 4.5205 4.5205 4.8813 4.8813 4.9178 4.9178 5.2881 5.2881 5.4563 5.4563 5.4952 5.4952 5.5489 5.5489 5.9983 5.9983 6.0787 6.0787 6.4290 6.4290 6.5712 6.5712 6.6359 6.6359 6.6938 6.6938 6.7440 6.7440 6.7451 6.7451 6.9163 6.9163 7.1238 7.1238 7.5857 7.5857 7.6202 7.6202 7.7936 7.7936 7.8280 7.8280 8.0410 8.0410 8.2128 8.2128 8.2239 8.2239 8.9837 8.9837 9.6397 9.6397 9.8906 9.8906 11.6749 11.6749 13.5601 13.5601 13.8250 13.8250 13.9062 13.9062 14.7940 14.7940 15.0692 15.0692 15.0931 15.0931 15.3238 15.3238 15.4472 15.4472 15.5076 15.5076 15.7455 15.7455 15.8925 15.8925 16.0232 16.0232 16.4680 16.4680 17.1170 17.1170 17.3011 17.3011 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 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2.8707 3.3601 3.3601 3.9779 3.9779 4.0155 4.0155 4.3327 4.3327 4.4640 4.4640 4.8950 4.8950 5.1214 5.1214 5.2663 5.2663 5.6061 5.6061 5.6620 5.6620 5.8626 5.8626 5.9031 5.9031 6.0892 6.0892 6.2490 6.2490 6.3391 6.3391 6.7710 6.7710 6.8419 6.8419 6.9082 6.9082 7.0600 7.0600 7.1330 7.1330 7.1982 7.1982 7.4009 7.4009 7.4476 7.4476 7.7001 7.7001 7.8171 7.8171 7.9870 7.9870 8.1250 8.1250 8.1403 8.1403 8.9000 8.9000 9.5413 9.5413 9.8335 9.8335 12.2463 12.2463 13.1067 13.1067 13.4274 13.4274 13.5509 13.5509 14.4980 14.4980 15.0268 15.0268 15.1565 15.1565 15.2683 15.2683 15.5353 15.5353 15.7682 15.7682 15.9168 15.9168 16.2618 16.2618 16.3500 16.3500 16.5008 16.5008 16.9883 16.9883 17.2565 17.2565 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 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9197 PWs) bands (ev): -9.0044 -9.0044 -8.7516 -8.7516 -8.7018 -8.7018 -8.5865 -8.5865 -8.4816 -8.4816 -8.4252 -8.4252 -8.3892 -8.3892 -8.2783 -8.2783 -4.4867 -4.4867 -4.4800 -4.4800 -4.4725 -4.4725 -4.4625 -4.4625 -4.1159 -4.1159 -4.1105 -4.1105 -4.1001 -4.1001 -4.0950 -4.0950 -4.0883 -4.0883 -4.0709 -4.0709 -4.0357 -4.0357 -4.0236 -4.0236 -4.0012 -4.0012 -3.9913 -3.9913 -3.9872 -3.9872 -3.9203 -3.9203 -3.9187 -3.9187 -3.8375 -3.8375 -3.8084 -3.8084 -3.7649 -3.7649 -3.6621 -3.6621 -3.6385 -3.6385 -3.2651 -3.2651 -3.2513 -3.2513 -3.2305 -3.2305 -3.2071 -3.2071 -3.1918 -3.1918 -3.1783 -3.1783 -3.1574 -3.1574 -3.1378 -3.1378 -3.1052 -3.1052 -3.0853 -3.0853 -3.0787 -3.0787 -3.0591 -3.0591 -3.0026 -3.0026 -2.9122 -2.9122 -2.8642 -2.8642 -2.8117 -2.8117 -2.7971 -2.7971 -2.6058 -2.6058 2.6366 2.6366 3.0357 3.0357 3.3601 3.3601 3.7796 3.7796 3.9448 3.9448 4.3156 4.3156 4.5399 4.5399 4.7192 4.7192 5.2443 5.2443 5.3198 5.3198 5.4592 5.4592 5.8613 5.8613 5.9363 5.9363 6.0618 6.0618 6.1192 6.1192 6.2050 6.2050 6.2778 6.2778 6.8397 6.8397 6.9883 6.9883 7.0339 7.0339 7.0679 7.0679 7.1231 7.1231 7.2573 7.2573 7.2681 7.2681 7.3206 7.3206 7.7583 7.7583 7.7925 7.7925 7.9710 7.9710 8.0500 8.0500 8.1245 8.1245 8.7316 8.7316 9.6028 9.6028 9.8472 9.8472 12.4733 12.4733 12.8619 12.8619 13.1595 13.1595 13.5765 13.5765 14.3846 14.3846 15.0079 15.0079 15.1119 15.1119 15.2170 15.2170 15.2747 15.2747 15.6611 15.6611 15.7906 15.7906 16.5751 16.5751 16.7436 16.7436 16.9419 16.9419 17.0390 17.0390 17.4011 17.4011 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 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9224 PWs) bands (ev): -8.8535 -8.8535 -8.8147 -8.8147 -8.8111 -8.8111 -8.5981 -8.5981 -8.4557 -8.4557 -8.4531 -8.4531 -8.3817 -8.3817 -8.2476 -8.2476 -4.4907 -4.4907 -4.4813 -4.4813 -4.4674 -4.4674 -4.4562 -4.4562 -4.1213 -4.1213 -4.1022 -4.1022 -4.0978 -4.0978 -4.0840 -4.0840 -4.0795 -4.0795 -4.0522 -4.0522 -4.0477 -4.0477 -4.0189 -4.0189 -4.0178 -4.0178 -4.0068 -4.0068 -3.9984 -3.9984 -3.9422 -3.9422 -3.9104 -3.9104 -3.8599 -3.8599 -3.8305 -3.8305 -3.7501 -3.7501 -3.6554 -3.6554 -3.6374 -3.6374 -3.2845 -3.2845 -3.2600 -3.2600 -3.2046 -3.2046 -3.2020 -3.2020 -3.1946 -3.1946 -3.1829 -3.1829 -3.1608 -3.1608 -3.1588 -3.1588 -3.1088 -3.1088 -3.1028 -3.1028 -3.0881 -3.0881 -3.0745 -3.0745 -3.0140 -3.0140 -2.9222 -2.9222 -2.8628 -2.8628 -2.7875 -2.7875 -2.7488 -2.7488 -2.5676 -2.5676 2.7572 2.7572 3.1212 3.1212 3.1328 3.1328 3.6527 3.6527 4.2886 4.2886 4.3643 4.3643 4.9463 4.9463 4.9538 4.9538 5.1609 5.1609 5.1714 5.1714 5.5156 5.5156 5.6633 5.6633 5.8090 5.8090 5.8222 5.8222 5.8840 5.8840 5.9176 5.9176 6.3469 6.3469 6.6154 6.6154 6.7992 6.7992 6.8881 6.8881 7.1433 7.1433 7.1963 7.1963 7.3125 7.3125 7.3250 7.3250 7.5257 7.5257 7.7617 7.7617 7.7749 7.7749 8.0060 8.0060 8.1487 8.1487 8.1852 8.1852 9.2462 9.2462 9.5333 9.5333 9.5505 9.5505 12.1807 12.1807 13.2523 13.2523 13.5686 13.5686 13.6320 13.6320 14.7783 14.7783 15.2750 15.2750 15.2887 15.2887 15.3942 15.3942 15.5071 15.5071 15.5333 15.5333 15.9964 15.9964 16.0936 16.0936 16.2173 16.2173 16.2357 16.2357 16.4081 16.4081 16.8999 16.8999 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 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 0.0000 0.0000 the Fermi energy is 10.2255 ev ! total energy = -1508.09206623 Ry Harris-Foulkes estimate = -1508.09206624 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -470.60968528 Ry hartree contribution = 384.09721659 Ry xc contribution = -448.68165295 Ry ewald contribution = -972.89794459 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file In6Ga2PtO8.save init_run : 4.60s CPU 4.81s WALL ( 1 calls) electrons : 168.40s CPU 172.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 4.00s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 146.29s CPU 147.57s WALL ( 12 calls) sum_band : 19.48s CPU 20.65s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.17s CPU 0.18s WALL ( 13 calls) newd : 2.36s CPU 3.53s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 325 calls) cegterg : 142.70s CPU 143.95s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.05s WALL ( 156 calls) addusdens : 1.24s CPU 2.21s WALL ( 12 calls) Called by *egterg: h_psi : 79.51s CPU 80.65s WALL ( 720 calls) s_psi : 9.38s CPU 9.35s WALL ( 720 calls) g_psi : 0.08s CPU 0.09s WALL ( 551 calls) cdiaghg : 43.49s CPU 43.58s WALL ( 707 calls) cegterg:over : 5.81s CPU 5.84s WALL ( 551 calls) cegterg:upda : 3.56s CPU 3.57s WALL ( 551 calls) cegterg:last : 1.48s CPU 1.47s WALL ( 156 calls) cdiaghg:chol : 2.12s CPU 2.09s WALL ( 707 calls) cdiaghg:inve : 1.73s CPU 1.70s WALL ( 707 calls) cdiaghg:para : 3.44s CPU 3.49s WALL ( 1414 calls) Called by h_psi: h_psi:vloc : 64.36s CPU 65.41s WALL ( 720 calls) h_psi:vnl : 14.97s CPU 15.07s WALL ( 720 calls) add_vuspsi : 7.76s CPU 7.70s WALL ( 720 calls) General routines calbec : 9.88s CPU 10.06s WALL ( 876 calls) fft : 0.50s CPU 0.52s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 72.25s CPU 73.40s WALL ( 388224 calls) interpolate : 0.16s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 48.74s CPU 49.96s WALL ( 388711 calls) PWSCF : 3m 1.92s CPU 3m 8.00s WALL This run was terminated on: 21:24:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=