Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:10:14 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 Cu.rel-pbe-dn-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 33 25 7 2721 1851 266 Max 34 26 9 2732 1878 275 Sum 2383 1843 511 196293 134203 19383 bravais-lattice index = 14 lattice parameter (alat) = 12.0791 a.u. unit-cell volume = 3184.8676 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 12.079129 celldm(2)= 1.000000 celldm(3)= 2.086671 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.086671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.479232 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1597441), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1597441), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1597441), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1597441), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1597441), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.1597441), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.1597441), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.1597441), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.1597441), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 k( 13) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 14) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 196293 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 134203 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 490, 168) NL pseudopotentials 1.64 Mb ( 245, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2727) G-vector shells 0.01 Mb ( 1380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 490, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.26 Mb ( 440, 2, 168) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 139.99215, renormalised to 140.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.6 secs total energy = -831.96800548 Ry Harris-Foulkes estimate = -832.20141853 Ry estimated scf accuracy < 0.42979242 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 6.2 total cpu time spent up to now is 55.0 secs total energy = -830.65896719 Ry Harris-Foulkes estimate = -832.52850533 Ry estimated scf accuracy < 14.03148503 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 4.1 total cpu time spent up to now is 70.5 secs total energy = -832.08507102 Ry Harris-Foulkes estimate = -832.18915858 Ry estimated scf accuracy < 0.37713851 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 83.8 secs total energy = -832.11359829 Ry Harris-Foulkes estimate = -832.14301261 Ry estimated scf accuracy < 0.15535022 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 95.1 secs total energy = -832.11741687 Ry Harris-Foulkes estimate = -832.12678517 Ry estimated scf accuracy < 0.08468338 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 105.3 secs total energy = -832.11491067 Ry Harris-Foulkes estimate = -832.11926436 Ry estimated scf accuracy < 0.04917159 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs total energy = -832.11250009 Ry Harris-Foulkes estimate = -832.11556269 Ry estimated scf accuracy < 0.02848149 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.7 secs total energy = -832.11021663 Ry Harris-Foulkes estimate = -832.11293659 Ry estimated scf accuracy < 0.01434131 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 3.5 total cpu time spent up to now is 138.2 secs total energy = -832.11016281 Ry Harris-Foulkes estimate = -832.11104889 Ry estimated scf accuracy < 0.00263952 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 4.2 total cpu time spent up to now is 151.6 secs total energy = -832.11061070 Ry Harris-Foulkes estimate = -832.11065071 Ry estimated scf accuracy < 0.00008752 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 165.3 secs total energy = -832.11063643 Ry Harris-Foulkes estimate = -832.11065203 Ry estimated scf accuracy < 0.00005234 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 176.7 secs total energy = -832.11064359 Ry Harris-Foulkes estimate = -832.11064374 Ry estimated scf accuracy < 0.00000033 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 4.0 total cpu time spent up to now is 193.9 secs total energy = -832.11064383 Ry Harris-Foulkes estimate = -832.11064386 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 205.0 secs total energy = -832.11064384 Ry Harris-Foulkes estimate = -832.11064384 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-12, avg # of iterations = 2.7 total cpu time spent up to now is 217.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16717 PWs) bands (ev): -9.7188 -9.7188 -9.6233 -9.6233 -8.9263 -8.9263 -8.9257 -8.9257 -8.9235 -8.9235 -8.9234 -8.9234 -8.7343 -8.7343 -8.5639 -8.5639 -8.1482 -8.1482 -8.1470 -8.1470 -8.1397 -8.1397 -8.1388 -8.1388 -7.9691 -7.9691 -7.9688 -7.9688 -6.7824 -6.7824 -6.7817 -6.7817 -6.7703 -6.7703 -6.7693 -6.7693 -6.5324 -6.5324 -6.5285 -6.5285 -6.5103 -6.5103 -6.5053 -6.5053 -4.6052 -4.6052 -4.4153 -4.4153 -2.6913 -2.6913 -2.5657 -2.5657 -0.8303 -0.8303 -0.5687 -0.5687 0.4656 0.4656 0.5327 0.5327 0.5748 0.5748 0.6422 0.6422 0.8534 0.8534 0.9319 0.9319 0.9478 0.9478 1.0217 1.0217 1.5680 1.5680 1.6969 1.6969 2.5769 2.5769 2.9607 2.9607 3.2704 3.2704 3.3548 3.3548 3.5566 3.5566 3.5835 3.5835 3.5987 3.5987 3.6452 3.6452 3.7863 3.7863 3.7938 3.7938 3.8139 3.8139 4.0127 4.0127 4.0689 4.0689 4.2627 4.2627 4.5797 4.5797 4.6503 4.6503 4.7923 4.7923 4.8170 4.8170 4.9175 4.9175 5.0107 5.0107 5.0524 5.0524 5.0900 5.0900 5.2066 5.2066 5.2198 5.2198 5.3554 5.3554 5.4057 5.4057 5.4270 5.4270 5.4508 5.4508 6.1941 6.1941 6.2695 6.2695 6.3136 6.3136 6.3902 6.3902 6.8138 6.8138 7.7050 7.7050 8.1694 8.1694 8.2042 8.2042 8.7719 8.7719 8.7828 8.7828 8.7922 8.7922 9.1851 9.1851 9.1910 9.1910 9.2142 9.2142 9.2171 9.2171 9.3408 9.3408 9.9899 9.9899 10.0493 10.0493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1597 ( 16782 PWs) bands (ev): -9.6973 -9.6973 -9.6499 -9.6499 -8.9262 -8.9262 -8.9259 -8.9259 -8.9235 -8.9235 -8.9235 -8.9235 -8.6894 -8.6894 -8.6046 -8.6046 -8.1480 -8.1480 -8.1474 -8.1474 -8.1395 -8.1395 -8.1390 -8.1390 -7.9691 -7.9691 -7.9689 -7.9689 -6.7795 -6.7795 -6.7788 -6.7788 -6.7735 -6.7735 -6.7726 -6.7726 -6.5267 -6.5267 -6.5225 -6.5225 -6.5157 -6.5157 -6.5109 -6.5109 -4.5585 -4.5585 -4.4637 -4.4637 -2.6604 -2.6604 -2.5978 -2.5978 -0.7657 -0.7657 -0.6351 -0.6351 0.4951 0.4951 0.5516 0.5516 0.5625 0.5625 0.6192 0.6192 0.8645 0.8645 0.9070 0.9070 0.9571 0.9571 0.9976 0.9976 1.5866 1.5866 1.6547 1.6547 2.7530 2.7530 2.9512 2.9512 3.1971 3.1971 3.2265 3.2265 3.5540 3.5540 3.5865 3.5865 3.6114 3.6114 3.6693 3.6693 3.8400 3.8400 3.8496 3.8496 3.9518 3.9518 3.9652 3.9652 4.0010 4.0010 4.1508 4.1508 4.6804 4.6804 4.7313 4.7313 4.7894 4.7894 4.8162 4.8162 4.8806 4.8806 4.9315 4.9315 5.0109 5.0109 5.0382 5.0382 5.2094 5.2094 5.2148 5.2148 5.3669 5.3669 5.3985 5.3985 5.4133 5.4133 5.4333 5.4333 6.2115 6.2115 6.2707 6.2707 6.2873 6.2873 6.3464 6.3464 7.0822 7.0822 7.5253 7.5253 8.1079 8.1079 8.1291 8.1291 8.8409 8.8409 8.9141 8.9141 8.9376 8.9376 8.9901 8.9901 9.1396 9.1396 9.1462 9.1462 9.2872 9.2872 9.4478 9.4478 10.1622 10.1623 10.1741 10.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 16757 PWs) bands (ev): -9.6667 -9.6667 -9.5856 -9.5856 -8.9744 -8.9744 -8.9563 -8.9563 -8.9179 -8.9179 -8.9150 -8.9150 -8.6379 -8.6379 -8.5177 -8.5177 -8.1419 -8.1419 -8.1369 -8.1369 -8.1008 -8.1008 -8.0867 -8.0867 -7.9688 -7.9688 -7.9668 -7.9668 -6.9994 -6.9994 -6.9475 -6.9475 -6.8791 -6.8791 -6.8342 -6.8342 -6.6270 -6.6270 -6.5850 -6.5850 -6.5813 -6.5813 -6.5309 -6.5309 -4.3763 -4.3763 -4.2093 -4.2093 -2.5555 -2.5555 -2.4449 -2.4449 -0.7068 -0.7068 -0.4947 -0.4947 0.4325 0.4325 0.5095 0.5095 0.5623 0.5623 0.6054 0.6054 0.6946 0.6946 0.8939 0.8939 1.1385 1.1385 1.2428 1.2428 1.9790 1.9790 2.1088 2.1088 2.7628 2.7628 2.9362 2.9362 3.1087 3.1087 3.1303 3.1303 3.2389 3.2389 3.4185 3.4185 3.4866 3.4866 3.5915 3.5915 3.6713 3.6713 3.8759 3.8759 3.9464 3.9464 3.9774 3.9774 4.0597 4.0597 4.1771 4.1771 4.4009 4.4009 4.4427 4.4427 4.4860 4.4860 4.6517 4.6517 4.7557 4.7557 4.7821 4.7821 4.9495 4.9495 5.0360 5.0360 5.2057 5.2057 5.2576 5.2576 5.3257 5.3257 5.3631 5.3631 5.4324 5.4324 5.4745 5.4745 6.0355 6.0355 6.1539 6.1539 6.1862 6.1862 6.3329 6.3329 7.5131 7.5131 7.9236 7.9236 8.3899 8.3899 8.4876 8.4876 8.7516 8.7516 8.8405 8.8405 8.8996 8.8996 9.0262 9.0262 9.1178 9.1178 9.1850 9.1850 9.4086 9.4086 9.5079 9.5079 10.0592 10.0592 10.2297 10.2301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1597 ( 16748 PWs) bands (ev): -9.6482 -9.6482 -9.6078 -9.6078 -8.9686 -8.9686 -8.9598 -8.9598 -8.9172 -8.9172 -8.9157 -8.9157 -8.6071 -8.6071 -8.5470 -8.5470 -8.1415 -8.1415 -8.1373 -8.1373 -8.0977 -8.0977 -8.0907 -8.0907 -7.9688 -7.9688 -7.9668 -7.9668 -6.9885 -6.9885 -6.9628 -6.9628 -6.8667 -6.8667 -6.8437 -6.8437 -6.6214 -6.6214 -6.6000 -6.6000 -6.5623 -6.5623 -6.5391 -6.5391 -4.3354 -4.3354 -4.2520 -4.2520 -2.5278 -2.5278 -2.4726 -2.4726 -0.6551 -0.6551 -0.5495 -0.5495 0.4585 0.4585 0.5131 0.5131 0.5536 0.5536 0.6135 0.6135 0.7150 0.7150 0.8231 0.8231 1.1726 1.1726 1.2195 1.2195 2.0045 2.0045 2.0624 2.0624 2.8216 2.8216 2.9170 2.9170 3.1169 3.1169 3.1631 3.1631 3.2991 3.2991 3.4228 3.4228 3.5046 3.5046 3.5540 3.5540 3.6959 3.6959 3.7835 3.7835 3.9220 3.9220 4.0423 4.0423 4.0993 4.0993 4.1460 4.1460 4.3644 4.3644 4.4299 4.4299 4.4743 4.4743 4.5653 4.5653 4.7472 4.7472 4.7942 4.7942 4.9357 4.9357 5.0579 5.0579 5.2062 5.2062 5.2585 5.2585 5.3311 5.3311 5.3632 5.3632 5.4382 5.4382 5.4741 5.4741 6.0777 6.0777 6.1335 6.1335 6.2220 6.2220 6.2957 6.2957 7.6477 7.6477 7.8541 7.8541 8.3694 8.3694 8.4215 8.4215 8.8230 8.8230 8.9001 8.9001 8.9223 8.9223 9.0555 9.0555 9.1154 9.1154 9.2354 9.2354 9.3079 9.3079 9.4420 9.4420 10.0886 10.0886 10.2034 10.2034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 16778 PWs) bands (ev): -9.5700 -9.5700 -9.5292 -9.5292 -9.0137 -9.0137 -8.9933 -8.9933 -8.8987 -8.8987 -8.8931 -8.8931 -8.5227 -8.5227 -8.4745 -8.4745 -8.1273 -8.1273 -8.1195 -8.1195 -7.9945 -7.9945 -7.9800 -7.9800 -7.9602 -7.9602 -7.9513 -7.9513 -7.3336 -7.3336 -7.2513 -7.2513 -7.0026 -7.0026 -6.9270 -6.9270 -6.8292 -6.8292 -6.7542 -6.7542 -6.6366 -6.6366 -6.5517 -6.5517 -4.0432 -4.0432 -3.9195 -3.9195 -2.3009 -2.3009 -2.2400 -2.2400 -0.4611 -0.4611 -0.3651 -0.3651 0.4295 0.4295 0.4847 0.4847 0.5573 0.5573 0.5740 0.5740 0.9111 0.9111 1.0880 1.0880 1.5365 1.5365 1.5800 1.5800 1.6265 1.6265 1.9081 1.9081 2.6765 2.6765 2.7851 2.7851 2.8750 2.8750 3.0372 3.0372 3.1754 3.1754 3.2783 3.2783 3.3616 3.3616 3.5271 3.5271 3.5701 3.5701 3.6620 3.6620 3.7534 3.7534 3.8916 3.8916 4.0065 4.0065 4.0495 4.0495 4.4420 4.4420 4.4502 4.4502 4.5971 4.5971 4.6845 4.6845 4.7100 4.7100 4.8289 4.8289 4.8952 4.8952 4.9790 4.9790 5.1951 5.1951 5.2218 5.2218 5.3269 5.3269 5.3606 5.3606 5.4188 5.4188 5.4448 5.4448 6.1434 6.1434 6.1719 6.1719 6.2769 6.2769 6.2936 6.2936 7.7489 7.7489 7.8856 7.8856 8.3718 8.3718 8.4013 8.4013 8.5789 8.5789 8.6062 8.6062 8.7448 8.7448 8.9015 8.9015 8.9829 8.9829 9.1928 9.1928 9.2504 9.2504 9.4982 9.4982 9.6143 9.6143 9.9189 9.9189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1597 ( 16786 PWs) bands (ev): -9.5603 -9.5603 -9.5399 -9.5399 -9.0081 -9.0081 -8.9979 -8.9979 -8.8973 -8.8973 -8.8945 -8.8945 -8.5107 -8.5107 -8.4867 -8.4867 -8.1260 -8.1260 -8.1208 -8.1208 -7.9906 -7.9906 -7.9832 -7.9832 -7.9588 -7.9588 -7.9543 -7.9543 -7.3136 -7.3136 -7.2726 -7.2726 -6.9835 -6.9835 -6.9446 -6.9446 -6.8162 -6.8162 -6.7781 -6.7781 -6.6090 -6.6090 -6.5683 -6.5683 -4.0125 -4.0125 -3.9507 -3.9507 -2.2850 -2.2850 -2.2546 -2.2546 -0.4400 -0.4400 -0.3924 -0.3924 0.4555 0.4555 0.4960 0.4960 0.5418 0.5418 0.5690 0.5690 0.9306 0.9306 1.0241 1.0241 1.5632 1.5632 1.6092 1.6092 1.6761 1.6761 1.8275 1.8275 2.7352 2.7352 2.8090 2.8090 2.9087 2.9087 2.9997 2.9997 3.0999 3.0999 3.1681 3.1681 3.4054 3.4054 3.5229 3.5229 3.6182 3.6182 3.6653 3.6653 3.7624 3.7624 3.8543 3.8543 4.0045 4.0045 4.1423 4.1423 4.3652 4.3652 4.4092 4.4092 4.6201 4.6201 4.6670 4.6670 4.7658 4.7658 4.8233 4.8233 4.9355 4.9355 4.9662 4.9662 5.2037 5.2037 5.2371 5.2371 5.3273 5.3273 5.3536 5.3536 5.4369 5.4369 5.4611 5.4611 6.1318 6.1318 6.1891 6.1891 6.2398 6.2398 6.2909 6.2909 7.7353 7.7353 7.8117 7.8117 8.4244 8.4244 8.4537 8.4537 8.5589 8.5589 8.6121 8.6121 8.7773 8.7773 8.8619 8.8619 8.9338 8.9338 9.0462 9.0462 9.3247 9.3247 9.4484 9.4484 9.7821 9.7821 9.9608 9.9608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 16791 PWs) bands (ev): -9.5917 -9.5917 -9.5387 -9.5387 -9.0018 -9.0018 -8.9747 -8.9747 -8.9163 -8.9163 -8.9043 -8.9043 -8.5487 -8.5487 -8.4745 -8.4745 -8.1440 -8.1440 -8.1312 -8.1312 -8.0075 -8.0075 -7.9857 -7.9857 -7.9654 -7.9654 -7.9592 -7.9592 -7.2207 -7.2207 -7.1653 -7.1653 -6.9817 -6.9817 -6.9706 -6.9706 -6.8244 -6.8244 -6.7693 -6.7693 -6.5582 -6.5582 -6.5523 -6.5523 -4.0936 -4.0936 -3.9707 -3.9707 -2.3430 -2.3430 -2.2647 -2.2647 -0.4833 -0.4833 -0.3580 -0.3580 0.3118 0.3118 0.4098 0.4098 0.5305 0.5305 0.6461 0.6461 0.8443 0.8443 0.8844 0.8844 1.5034 1.5034 1.5787 1.5787 1.7649 1.7649 2.0830 2.0830 2.6984 2.6984 2.7828 2.7828 2.8762 2.8762 2.9573 2.9573 3.2142 3.2142 3.2922 3.2922 3.4159 3.4159 3.4975 3.4975 3.6639 3.6639 3.7349 3.7349 3.8819 3.8819 3.9319 3.9319 4.0871 4.0871 4.1901 4.1901 4.2529 4.2529 4.5166 4.5166 4.5926 4.5926 4.6098 4.6098 4.6266 4.6266 4.8029 4.8029 4.9296 4.9296 5.0117 5.0117 5.1948 5.1948 5.2574 5.2574 5.3324 5.3324 5.3822 5.3822 5.4525 5.4525 5.4770 5.4770 6.0750 6.0750 6.1336 6.1336 6.1911 6.1911 6.3352 6.3352 7.7279 7.7279 7.7968 7.7968 8.2136 8.2136 8.3346 8.3346 8.5672 8.5672 8.6082 8.6082 8.8141 8.8141 8.8493 8.8493 9.1973 9.1973 9.2858 9.2858 9.3753 9.3753 9.4753 9.4753 9.6821 9.6821 10.0852 10.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1597 ( 16796 PWs) bands (ev): -9.5786 -9.5786 -9.5536 -9.5536 -8.9973 -8.9973 -8.9777 -8.9777 -8.9160 -8.9160 -8.9046 -8.9046 -8.5364 -8.5364 -8.4867 -8.4867 -8.1439 -8.1439 -8.1313 -8.1313 -8.0081 -8.0081 -7.9851 -7.9851 -7.9650 -7.9650 -7.9600 -7.9600 -7.2056 -7.2056 -7.1737 -7.1737 -7.0045 -7.0045 -6.9717 -6.9717 -6.7893 -6.7893 -6.7796 -6.7796 -6.5650 -6.5650 -6.5533 -6.5533 -4.0704 -4.0704 -3.9942 -3.9942 -2.3305 -2.3305 -2.2767 -2.2767 -0.4520 -0.4520 -0.3961 -0.3961 0.3262 0.3262 0.3824 0.3824 0.5961 0.5961 0.6062 0.6062 0.8153 0.8153 0.9108 0.9108 1.4671 1.4671 1.6063 1.6063 1.9153 1.9153 1.9389 1.9389 2.5557 2.5557 2.8484 2.8484 2.9846 2.9846 3.0647 3.0647 3.1026 3.1026 3.2567 3.2567 3.3777 3.3777 3.5408 3.5408 3.6254 3.6254 3.6825 3.6825 3.9388 3.9388 3.9764 3.9764 4.0758 4.0758 4.2064 4.2064 4.3769 4.3769 4.4483 4.4483 4.5252 4.5252 4.6065 4.6065 4.6619 4.6619 4.7646 4.7646 4.8363 4.8363 5.0516 5.0516 5.1892 5.1892 5.2735 5.2735 5.3461 5.3461 5.3754 5.3754 5.4620 5.4620 5.5270 5.5270 6.1000 6.1000 6.1297 6.1297 6.2431 6.2431 6.2679 6.2679 7.6321 7.6321 7.8571 7.8571 8.2367 8.2367 8.4053 8.4053 8.5144 8.5144 8.5870 8.5870 8.7929 8.7929 8.9329 8.9329 9.1137 9.1137 9.1679 9.1679 9.4101 9.4101 9.4150 9.4150 9.7565 9.7565 10.0337 10.0337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 16789 PWs) bands (ev): -9.5367 -9.5367 -9.5173 -9.5173 -9.0075 -9.0075 -8.9748 -8.9748 -8.9185 -8.9185 -8.8975 -8.8975 -8.5089 -8.5089 -8.4508 -8.4508 -8.1465 -8.1465 -8.1281 -8.1281 -7.9689 -7.9689 -7.9639 -7.9639 -7.9055 -7.9055 -7.8872 -7.8872 -7.3709 -7.3709 -7.2694 -7.2694 -7.1004 -7.1004 -7.0452 -7.0452 -6.9607 -6.9607 -6.8319 -6.8319 -6.6005 -6.6005 -6.5639 -6.5639 -3.9087 -3.9087 -3.8427 -3.8427 -2.1746 -2.1746 -2.1463 -2.1463 -0.2680 -0.2680 -0.2288 -0.2288 0.3706 0.3706 0.3929 0.3929 0.5785 0.5785 0.6455 0.6455 0.8046 0.8046 0.9320 0.9320 1.2865 1.2865 1.3662 1.3662 1.7129 1.7129 2.0100 2.0100 2.6151 2.6151 2.6537 2.6537 2.8103 2.8103 2.9412 2.9412 3.3025 3.3025 3.3717 3.3717 3.4082 3.4082 3.4853 3.4853 3.5806 3.5806 3.7325 3.7325 3.7959 3.7959 3.8666 3.8666 4.0680 4.0680 4.2027 4.2027 4.4344 4.4344 4.5498 4.5498 4.6169 4.6169 4.7383 4.7383 4.7928 4.7928 4.8695 4.8695 4.9640 4.9640 5.0108 5.0108 5.1817 5.1817 5.2467 5.2467 5.3649 5.3649 5.4062 5.4062 5.4289 5.4289 5.4793 5.4793 6.1698 6.1698 6.1939 6.1939 6.3032 6.3032 6.3845 6.3845 7.4515 7.4515 7.7645 7.7645 8.0137 8.0137 8.0316 8.0316 8.2875 8.2875 8.3185 8.3185 8.7829 8.7829 8.8418 8.8418 8.9362 8.9362 8.9837 8.9837 9.1601 9.1601 9.2971 9.2971 9.7385 9.7385 9.8238 9.8238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1597 ( 16812 PWs) bands (ev): -9.5328 -9.5328 -9.5213 -9.5213 -9.0059 -9.0059 -8.9759 -8.9759 -8.9182 -8.9182 -8.8979 -8.8979 -8.5080 -8.5080 -8.4524 -8.4524 -8.1463 -8.1463 -8.1285 -8.1285 -7.9689 -7.9689 -7.9640 -7.9640 -7.9058 -7.9058 -7.8874 -7.8874 -7.3472 -7.3472 -7.3007 -7.3007 -7.0831 -7.0831 -7.0672 -7.0672 -6.9226 -6.9226 -6.8551 -6.8551 -6.5858 -6.5858 -6.5807 -6.5807 -3.8973 -3.8973 -3.8529 -3.8529 -2.1737 -2.1737 -2.1470 -2.1470 -0.2628 -0.2628 -0.2432 -0.2432 0.3494 0.3494 0.3886 0.3886 0.5948 0.5948 0.6629 0.6629 0.8330 0.8330 0.9109 0.9109 1.2895 1.2895 1.3926 1.3926 1.7999 1.7999 1.8911 1.8911 2.5757 2.5757 2.5887 2.5887 2.9458 2.9458 2.9934 2.9934 3.1717 3.1717 3.1988 3.1988 3.4242 3.4242 3.4717 3.4717 3.5561 3.5561 3.8477 3.8477 3.9439 3.9439 3.9985 3.9985 4.1128 4.1128 4.1577 4.1577 4.3229 4.3229 4.4779 4.4779 4.6567 4.6567 4.7007 4.7007 4.7812 4.7812 4.8776 4.8776 4.9290 4.9290 5.0354 5.0354 5.1848 5.1848 5.2652 5.2652 5.3551 5.3551 5.3822 5.3822 5.4736 5.4736 5.5594 5.5594 6.0691 6.0691 6.2698 6.2698 6.3302 6.3302 6.3679 6.3679 7.3335 7.3335 7.7433 7.7433 8.0754 8.0754 8.1130 8.1130 8.2378 8.2378 8.3182 8.3182 8.7372 8.7372 8.8380 8.8380 8.9418 8.9418 9.0569 9.0569 9.0840 9.0840 9.2060 9.2060 9.7501 9.7501 9.7852 9.7852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2309 0.1597 ( 16748 PWs) bands (ev): -9.6482 -9.6482 -9.6078 -9.6078 -8.9686 -8.9686 -8.9598 -8.9598 -8.9172 -8.9172 -8.9157 -8.9157 -8.6071 -8.6071 -8.5470 -8.5470 -8.1415 -8.1415 -8.1373 -8.1373 -8.0977 -8.0977 -8.0907 -8.0907 -7.9688 -7.9688 -7.9668 -7.9668 -6.9885 -6.9885 -6.9628 -6.9628 -6.8667 -6.8667 -6.8437 -6.8437 -6.6214 -6.6214 -6.6000 -6.6000 -6.5623 -6.5623 -6.5391 -6.5391 -4.3354 -4.3354 -4.2520 -4.2520 -2.5278 -2.5278 -2.4726 -2.4726 -0.6551 -0.6551 -0.5495 -0.5495 0.4585 0.4585 0.5131 0.5131 0.5536 0.5536 0.6135 0.6135 0.7150 0.7150 0.8231 0.8231 1.1726 1.1726 1.2195 1.2195 2.0045 2.0045 2.0624 2.0624 2.8216 2.8216 2.9170 2.9170 3.1169 3.1169 3.1631 3.1631 3.2991 3.2991 3.4228 3.4228 3.5046 3.5046 3.5540 3.5540 3.6959 3.6959 3.7835 3.7835 3.9220 3.9220 4.0423 4.0423 4.0993 4.0993 4.1460 4.1460 4.3644 4.3644 4.4299 4.4299 4.4743 4.4743 4.5653 4.5653 4.7472 4.7472 4.7942 4.7942 4.9357 4.9357 5.0579 5.0579 5.2062 5.2062 5.2585 5.2585 5.3311 5.3311 5.3632 5.3632 5.4382 5.4382 5.4741 5.4741 6.0777 6.0777 6.1335 6.1335 6.2220 6.2220 6.2957 6.2957 7.6477 7.6477 7.8541 7.8541 8.3694 8.3694 8.4215 8.4215 8.8230 8.8230 8.9001 8.9001 8.9223 8.9223 9.0555 9.0555 9.1154 9.1154 9.2354 9.2354 9.3079 9.3079 9.4420 9.4420 10.0886 10.0886 10.2034 10.2034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4619 0.1597 ( 16786 PWs) bands (ev): -9.5603 -9.5603 -9.5399 -9.5399 -9.0081 -9.0081 -8.9979 -8.9979 -8.8973 -8.8973 -8.8945 -8.8945 -8.5107 -8.5107 -8.4867 -8.4867 -8.1260 -8.1260 -8.1208 -8.1208 -7.9906 -7.9906 -7.9832 -7.9832 -7.9588 -7.9588 -7.9543 -7.9543 -7.3136 -7.3136 -7.2726 -7.2726 -6.9835 -6.9835 -6.9446 -6.9446 -6.8162 -6.8162 -6.7781 -6.7781 -6.6090 -6.6090 -6.5683 -6.5683 -4.0125 -4.0125 -3.9507 -3.9507 -2.2850 -2.2850 -2.2546 -2.2546 -0.4400 -0.4400 -0.3924 -0.3924 0.4555 0.4555 0.4960 0.4960 0.5418 0.5418 0.5690 0.5690 0.9306 0.9306 1.0241 1.0241 1.5632 1.5632 1.6092 1.6092 1.6761 1.6761 1.8275 1.8275 2.7352 2.7352 2.8090 2.8090 2.9087 2.9087 2.9997 2.9997 3.0999 3.0999 3.1681 3.1681 3.4054 3.4054 3.5229 3.5229 3.6182 3.6182 3.6653 3.6653 3.7624 3.7624 3.8543 3.8543 4.0045 4.0045 4.1423 4.1423 4.3652 4.3652 4.4092 4.4092 4.6201 4.6201 4.6670 4.6670 4.7658 4.7658 4.8233 4.8233 4.9355 4.9355 4.9662 4.9662 5.2037 5.2037 5.2371 5.2371 5.3273 5.3273 5.3536 5.3536 5.4369 5.4369 5.4611 5.4611 6.1318 6.1318 6.1891 6.1891 6.2398 6.2398 6.2909 6.2909 7.7353 7.7353 7.8117 7.8117 8.4244 8.4244 8.4537 8.4537 8.5589 8.5589 8.6121 8.6121 8.7773 8.7773 8.8619 8.8619 8.9338 8.9338 9.0462 9.0462 9.3247 9.3247 9.4484 9.4484 9.7821 9.7821 9.9608 9.9608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.1597 ( 16796 PWs) bands (ev): -9.5802 -9.5802 -9.5517 -9.5517 -9.0006 -9.0006 -8.9748 -8.9748 -8.9159 -8.9159 -8.9049 -8.9049 -8.5347 -8.5347 -8.4875 -8.4875 -8.1437 -8.1437 -8.1317 -8.1317 -8.0028 -8.0028 -7.9909 -7.9909 -7.9652 -7.9652 -7.9605 -7.9605 -7.2046 -7.2046 -7.1782 -7.1782 -6.9895 -6.9895 -6.9717 -6.9717 -6.8130 -6.8130 -6.7688 -6.7688 -6.5620 -6.5620 -6.5541 -6.5541 -4.0560 -4.0560 -4.0094 -4.0094 -2.3156 -2.3156 -2.2910 -2.2910 -0.4572 -0.4572 -0.3880 -0.3880 0.3452 0.3452 0.3873 0.3873 0.5442 0.5442 0.6755 0.6755 0.8068 0.8068 0.8494 0.8494 1.5170 1.5170 1.5857 1.5857 1.7815 1.7815 2.0699 2.0699 2.5816 2.5816 2.8626 2.8626 2.8991 2.8991 2.9813 2.9813 3.1678 3.1678 3.3310 3.3310 3.4537 3.4537 3.5133 3.5133 3.6275 3.6275 3.7036 3.7036 3.8713 3.8713 4.0303 4.0303 4.1774 4.1774 4.2462 4.2462 4.2764 4.2764 4.4278 4.4278 4.4662 4.4662 4.5998 4.5998 4.6247 4.6247 4.6821 4.6821 4.8278 4.8278 5.1015 5.1015 5.1936 5.1936 5.2767 5.2767 5.3332 5.3332 5.3716 5.3716 5.4578 5.4578 5.5115 5.5115 6.1184 6.1184 6.1743 6.1743 6.1869 6.1869 6.3543 6.3543 7.6691 7.6691 7.8466 7.8466 8.2878 8.2878 8.3388 8.3388 8.5607 8.5607 8.5937 8.5937 8.6649 8.6649 8.8526 8.8526 9.1915 9.1915 9.2962 9.2962 9.4325 9.4325 9.5531 9.5531 9.8291 9.8291 9.8949 9.8949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.1597 ( 16812 PWs) bands (ev): -9.5336 -9.5336 -9.5205 -9.5205 -9.0070 -9.0070 -8.9748 -8.9748 -8.9184 -8.9184 -8.8976 -8.8976 -8.5078 -8.5078 -8.4524 -8.4524 -8.1466 -8.1466 -8.1283 -8.1283 -7.9689 -7.9689 -7.9640 -7.9640 -7.9069 -7.9069 -7.8872 -7.8872 -7.3494 -7.3494 -7.2955 -7.2955 -7.0946 -7.0946 -7.0619 -7.0619 -6.9123 -6.9123 -6.8593 -6.8593 -6.6035 -6.6035 -6.5655 -6.5655 -3.8863 -3.8863 -3.8645 -3.8645 -2.1609 -2.1609 -2.1591 -2.1591 -0.2773 -0.2773 -0.2231 -0.2231 0.3793 0.3793 0.4160 0.4160 0.5420 0.5420 0.6557 0.6557 0.8137 0.8137 0.9003 0.9003 1.3212 1.3212 1.3816 1.3816 1.6604 1.6604 2.0496 2.0496 2.6123 2.6123 2.6386 2.6386 2.8504 2.8504 2.9491 2.9491 3.2175 3.2175 3.2865 3.2865 3.4281 3.4281 3.4452 3.4452 3.6284 3.6284 3.6941 3.6941 3.7704 3.7704 3.9301 3.9301 4.1556 4.1556 4.3507 4.3507 4.4215 4.4215 4.5363 4.5363 4.5864 4.5864 4.7443 4.7443 4.8372 4.8372 4.8607 4.8607 4.8915 4.8915 4.9571 4.9571 5.1868 5.1868 5.2467 5.2467 5.3369 5.3369 5.3670 5.3670 5.4611 5.4611 5.5286 5.5286 6.0912 6.0912 6.2738 6.2738 6.3202 6.3202 6.3764 6.3764 7.4796 7.4796 7.5942 7.5942 8.0474 8.0474 8.0859 8.0859 8.3112 8.3112 8.3630 8.3630 8.7058 8.7058 8.8416 8.8416 8.9460 8.9460 8.9924 8.9924 9.0382 9.0382 9.3599 9.3599 9.8025 9.8025 9.8401 9.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6171 ev ! total energy = -832.11064384 Ry Harris-Foulkes estimate = -832.11064384 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -303.04443206 Ry hartree contribution = 242.85768820 Ry xc contribution = -276.91203301 Ry ewald contribution = -495.01186697 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file InCuxPSe3x2.save init_run : 5.15s CPU 5.29s WALL ( 1 calls) electrons : 206.68s CPU 210.00s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.54s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 176.26s CPU 177.84s WALL ( 16 calls) sum_band : 27.58s CPU 27.87s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.10s WALL ( 16 calls) newd : 2.66s CPU 2.70s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.47s WALL ( 462 calls) cegterg : 170.27s CPU 171.77s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.65s CPU 2.64s WALL ( 224 calls) addusdens : 1.94s CPU 1.94s WALL ( 16 calls) Called by *egterg: h_psi : 108.93s CPU 110.31s WALL ( 854 calls) s_psi : 12.97s CPU 12.97s WALL ( 854 calls) g_psi : 0.14s CPU 0.16s WALL ( 616 calls) cdiaghg : 31.67s CPU 31.79s WALL ( 826 calls) cegterg:over : 7.40s CPU 7.41s WALL ( 616 calls) cegterg:upda : 5.33s CPU 5.33s WALL ( 616 calls) cegterg:last : 2.47s CPU 2.47s WALL ( 224 calls) cdiaghg:chol : 1.68s CPU 1.59s WALL ( 826 calls) cdiaghg:inve : 1.16s CPU 1.24s WALL ( 826 calls) cdiaghg:para : 2.35s CPU 2.48s WALL ( 1652 calls) Called by h_psi: h_psi:vloc : 86.86s CPU 88.24s WALL ( 854 calls) h_psi:vnl : 21.77s CPU 21.81s WALL ( 854 calls) add_vuspsi : 11.15s CPU 11.14s WALL ( 854 calls) General routines calbec : 14.94s CPU 14.99s WALL ( 1078 calls) fft : 0.24s CPU 0.28s WALL ( 490 calls) ffts : 0.08s CPU 0.06s WALL ( 128 calls) fftw : 100.51s CPU 102.17s WALL ( 441420 calls) interpolate : 0.14s CPU 0.14s WALL ( 128 calls) Parallel routines fft_scatter : 56.26s CPU 56.96s WALL ( 442038 calls) PWSCF : 3m41.60s CPU 3m48.43s WALL This run was terminated on: 16:14: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=