Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3: 8:42 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 Zn.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 14 9 2 2283 1196 168 Max 16 10 3 2318 1236 217 Sum 1015 661 199 165481 87235 13697 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 2137.9313 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.275445 celldm(2)= 1.000000 celldm(3)= 6.410390 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 6.410390 ) 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 0.155997 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0519989), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0519989), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0519989), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0519989), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0519989), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0519989), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0519989), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0519989), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.0519989), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.0519989), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.0519989), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.0519989), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 165481 G-vectors FFT dimensions: ( 40, 40, 250) Smooth grid: 87235 G-vectors FFT dimensions: ( 32, 32, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 290, 148) NL pseudopotentials 1.05 Mb ( 145, 476) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2290) G-vector shells 0.01 Mb ( 1152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 290, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.98118, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 57.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 20.6 secs total energy = -1023.64248864 Ry Harris-Foulkes estimate = -1025.51563440 Ry estimated scf accuracy < 2.25794236 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 9.7 total cpu time spent up to now is 52.3 secs total energy = -978.47903132 Ry Harris-Foulkes estimate = -1074.71819175 Ry estimated scf accuracy < 3296.05234210 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 8.9 total cpu time spent up to now is 87.3 secs total energy = -1024.94949130 Ry Harris-Foulkes estimate = -1025.62200945 Ry estimated scf accuracy < 2.40781072 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.4 total cpu time spent up to now is 102.0 secs total energy = -1025.25465059 Ry Harris-Foulkes estimate = -1025.43029011 Ry estimated scf accuracy < 1.60289572 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.2 total cpu time spent up to now is 112.7 secs total energy = -1025.29467628 Ry Harris-Foulkes estimate = -1025.32658875 Ry estimated scf accuracy < 1.14676265 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -1025.27617871 Ry Harris-Foulkes estimate = -1025.30207828 Ry estimated scf accuracy < 0.91198103 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 133.0 secs total energy = -1025.26451199 Ry Harris-Foulkes estimate = -1025.27901015 Ry estimated scf accuracy < 0.72833848 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 1.5 total cpu time spent up to now is 143.2 secs total energy = -1025.25139178 Ry Harris-Foulkes estimate = -1025.26560268 Ry estimated scf accuracy < 0.57653088 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 2.5 total cpu time spent up to now is 154.5 secs total energy = -1025.24505521 Ry Harris-Foulkes estimate = -1025.25244492 Ry estimated scf accuracy < 0.40769832 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.8 total cpu time spent up to now is 165.7 secs total energy = -1025.22704181 Ry Harris-Foulkes estimate = -1025.24549280 Ry estimated scf accuracy < 0.34039218 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 3.9 total cpu time spent up to now is 177.7 secs total energy = -1025.21372132 Ry Harris-Foulkes estimate = -1025.23001961 Ry estimated scf accuracy < 0.07833879 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 7.3 total cpu time spent up to now is 193.6 secs total energy = -1025.26186554 Ry Harris-Foulkes estimate = -1025.25651887 Ry estimated scf accuracy < 2.62115692 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.1 total cpu time spent up to now is 203.5 secs total energy = -1025.24841265 Ry Harris-Foulkes estimate = -1025.26219838 Ry estimated scf accuracy < 2.93207958 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 213.3 secs total energy = -1025.23350864 Ry Harris-Foulkes estimate = -1025.24962636 Ry estimated scf accuracy < 1.87008311 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 223.2 secs total energy = -1025.22747283 Ry Harris-Foulkes estimate = -1025.23538167 Ry estimated scf accuracy < 0.95523797 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.0 secs total energy = -1025.22700939 Ry Harris-Foulkes estimate = -1025.22945379 Ry estimated scf accuracy < 0.27956202 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 242.8 secs total energy = -1025.22619138 Ry Harris-Foulkes estimate = -1025.22747255 Ry estimated scf accuracy < 0.11020594 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 1.8 total cpu time spent up to now is 253.2 secs total energy = -1025.22508329 Ry Harris-Foulkes estimate = -1025.22650795 Ry estimated scf accuracy < 0.03360311 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 6.8 total cpu time spent up to now is 267.4 secs total energy = -1025.22584517 Ry Harris-Foulkes estimate = -1025.22636298 Ry estimated scf accuracy < 0.02393957 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.2 total cpu time spent up to now is 277.4 secs total energy = -1025.22602285 Ry Harris-Foulkes estimate = -1025.22604018 Ry estimated scf accuracy < 0.00062862 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 6.5 total cpu time spent up to now is 291.8 secs total energy = -1025.22602697 Ry Harris-Foulkes estimate = -1025.22603304 Ry estimated scf accuracy < 0.00080653 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 301.6 secs total energy = -1025.22603036 Ry Harris-Foulkes estimate = -1025.22603675 Ry estimated scf accuracy < 0.00022471 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 311.4 secs total energy = -1025.22601625 Ry Harris-Foulkes estimate = -1025.22603370 Ry estimated scf accuracy < 0.00038371 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 321.3 secs total energy = -1025.22601958 Ry Harris-Foulkes estimate = -1025.22602374 Ry estimated scf accuracy < 0.00013417 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 331.1 secs total energy = -1025.22602286 Ry Harris-Foulkes estimate = -1025.22602597 Ry estimated scf accuracy < 0.00029180 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 340.9 secs total energy = -1025.22599557 Ry Harris-Foulkes estimate = -1025.22602441 Ry estimated scf accuracy < 0.00051575 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 351.6 secs total energy = -1025.22598738 Ry Harris-Foulkes estimate = -1025.22600409 Ry estimated scf accuracy < 0.00011620 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-08, avg # of iterations = 2.1 total cpu time spent up to now is 362.7 secs total energy = -1025.22599312 Ry Harris-Foulkes estimate = -1025.22600374 Ry estimated scf accuracy < 0.00003076 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.1 total cpu time spent up to now is 374.0 secs total energy = -1025.22599783 Ry Harris-Foulkes estimate = -1025.22599808 Ry estimated scf accuracy < 0.00000536 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.4 total cpu time spent up to now is 384.1 secs total energy = -1025.22599802 Ry Harris-Foulkes estimate = -1025.22599813 Ry estimated scf accuracy < 0.00000276 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 394.0 secs total energy = -1025.22599809 Ry Harris-Foulkes estimate = -1025.22599810 Ry estimated scf accuracy < 0.00000007 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 3.3 total cpu time spent up to now is 407.3 secs total energy = -1025.22599810 Ry Harris-Foulkes estimate = -1025.22599811 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 418.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10941 PWs) bands (ev): -9.9749 -9.9749 -9.9624 -9.9624 -9.8217 -9.8217 -9.8211 -9.8211 -9.2431 -9.2431 -9.2138 -9.2138 -8.9874 -8.9874 -8.9789 -8.9789 -8.8061 -8.8061 -8.8046 -8.8046 -8.4619 -8.4619 -8.3053 -8.3053 -8.2721 -8.2721 -8.2721 -8.2721 -8.2388 -8.2388 -8.2232 -8.2232 -7.4951 -7.4951 -7.4902 -7.4902 -7.4008 -7.4008 -7.3964 -7.3964 -7.3771 -7.3771 -7.3770 -7.3770 -7.0145 -7.0145 -6.9653 -6.9653 -5.6939 -5.6939 -5.6801 -5.6801 -4.4652 -4.4652 -4.2213 -4.2213 -0.1430 -0.1430 0.1582 0.1582 1.3175 1.3175 1.3217 1.3217 1.3593 1.3593 1.4413 1.4413 1.5614 1.5614 1.6191 1.6191 1.8227 1.8227 1.8529 1.8529 1.8893 1.8893 1.8917 1.8917 2.2156 2.2156 2.7068 2.7068 3.0987 3.0987 3.1860 3.1860 3.2479 3.2479 3.3350 3.3350 3.7685 3.7685 4.3409 4.3409 4.6879 4.6879 4.6923 4.6923 4.7672 4.7672 4.7690 4.7690 5.7481 5.7481 5.7734 5.7734 5.7750 5.7750 5.8401 5.8401 5.8416 5.8416 6.4981 6.4981 6.6087 6.6087 6.9558 6.9558 7.4970 7.4970 7.5381 7.5381 7.6406 7.6406 7.6822 7.6822 8.4423 8.4423 8.5757 8.5757 9.7678 9.7678 9.7769 9.7769 10.0472 10.0472 10.3045 10.3045 10.3346 10.3346 10.6205 10.6205 10.7567 10.7567 11.1495 11.1495 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 0.0059 0.0059 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0520 ( 10936 PWs) bands (ev): -9.9749 -9.9749 -9.9623 -9.9623 -9.8217 -9.8217 -9.8211 -9.8211 -9.2432 -9.2432 -9.2137 -9.2137 -8.9874 -8.9874 -8.9789 -8.9789 -8.8061 -8.8061 -8.8046 -8.8046 -8.4619 -8.4619 -8.3053 -8.3053 -8.2721 -8.2721 -8.2721 -8.2721 -8.2388 -8.2388 -8.2232 -8.2232 -7.4951 -7.4951 -7.4901 -7.4901 -7.4008 -7.4008 -7.3963 -7.3963 -7.3771 -7.3771 -7.3770 -7.3770 -7.0145 -7.0145 -6.9653 -6.9653 -5.6919 -5.6919 -5.6822 -5.6822 -4.4651 -4.4651 -4.2215 -4.2215 -0.1428 -0.1428 0.1582 0.1582 1.3175 1.3175 1.3217 1.3217 1.3746 1.3746 1.4236 1.4236 1.5678 1.5678 1.6036 1.6036 1.8216 1.8216 1.8494 1.8494 1.8893 1.8893 1.8917 1.8917 2.2826 2.2826 2.6282 2.6282 3.0988 3.0988 3.1860 3.1860 3.2477 3.2477 3.3350 3.3350 3.8752 3.8752 4.2350 4.2350 4.6881 4.6881 4.6913 4.6913 4.7672 4.7672 4.7690 4.7690 5.7732 5.7732 5.7747 5.7747 5.8400 5.8400 5.8416 5.8416 5.8976 5.8976 6.2279 6.2279 6.7152 6.7152 7.0153 7.0153 7.4970 7.4970 7.5381 7.5381 7.6408 7.6408 7.6822 7.6822 8.3691 8.3691 8.6299 8.6299 9.7571 9.7571 9.7936 9.7936 10.0452 10.0452 10.3056 10.3056 10.3346 10.3346 10.6206 10.6206 10.7478 10.7478 11.1673 11.1673 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 0.0060 0.0060 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 10917 PWs) bands (ev): -10.0829 -10.0829 -9.9721 -9.9721 -9.7866 -9.7866 -9.7476 -9.7476 -9.4059 -9.4059 -9.0659 -9.0659 -9.0114 -9.0114 -8.9165 -8.9165 -8.8229 -8.8229 -8.8160 -8.8160 -8.3426 -8.3426 -8.3108 -8.3108 -8.2556 -8.2556 -8.2429 -8.2429 -8.1952 -8.1952 -8.0519 -8.0519 -7.5213 -7.5213 -7.4991 -7.4991 -7.4079 -7.4079 -7.4001 -7.4001 -7.3757 -7.3757 -7.3743 -7.3743 -6.8835 -6.8835 -6.8219 -6.8219 -5.4975 -5.4975 -5.4845 -5.4845 -4.3506 -4.3506 -4.1207 -4.1207 -0.0357 -0.0357 0.1514 0.1514 1.3371 1.3371 1.3401 1.3401 1.3666 1.3666 1.4279 1.4279 1.5772 1.5772 1.6034 1.6034 1.8069 1.8069 1.8159 1.8159 1.8810 1.8810 1.8869 1.8869 2.0224 2.0224 2.1402 2.1402 2.2686 2.2686 2.7156 2.7156 2.8403 2.8403 3.0115 3.0115 3.7896 3.7896 3.9051 3.9051 4.0478 4.0478 4.2984 4.2984 4.4663 4.4663 4.4753 4.4753 5.0066 5.0066 5.0729 5.0729 5.7603 5.7603 5.7643 5.7643 6.2448 6.2448 6.3782 6.3782 6.6224 6.6224 7.2348 7.2348 7.2709 7.2709 7.3348 7.3348 7.4400 7.4400 7.5475 7.5475 8.8866 8.8866 8.9392 8.9392 9.6241 9.6241 9.8688 9.8688 10.5039 10.5039 10.5849 10.5849 10.7246 10.7246 10.8828 10.8828 11.0184 11.0184 11.2533 11.2533 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 0.9989 0.9989 0.2826 0.2826 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.0520 ( 10923 PWs) bands (ev): -10.0829 -10.0829 -9.9721 -9.9721 -9.7867 -9.7867 -9.7476 -9.7476 -9.4060 -9.4060 -9.0659 -9.0659 -9.0114 -9.0114 -8.9165 -8.9165 -8.8229 -8.8229 -8.8160 -8.8160 -8.3426 -8.3426 -8.3108 -8.3108 -8.2556 -8.2556 -8.2429 -8.2429 -8.1952 -8.1952 -8.0519 -8.0519 -7.5213 -7.5213 -7.4992 -7.4992 -7.4079 -7.4079 -7.4001 -7.4001 -7.3757 -7.3757 -7.3742 -7.3742 -6.8835 -6.8835 -6.8219 -6.8219 -5.4956 -5.4956 -5.4864 -5.4864 -4.3505 -4.3505 -4.1208 -4.1208 -0.0358 -0.0358 0.1516 0.1516 1.3365 1.3365 1.3414 1.3414 1.3750 1.3750 1.4176 1.4176 1.5828 1.5828 1.5949 1.5949 1.8052 1.8052 1.8178 1.8178 1.8808 1.8808 1.8871 1.8871 2.0311 2.0311 2.1213 2.1213 2.2947 2.2947 2.7006 2.7006 2.8401 2.8401 3.0115 3.0115 3.7674 3.7674 3.9142 3.9142 4.1254 4.1254 4.2319 4.2319 4.4660 4.4660 4.4752 4.4752 5.0108 5.0108 5.0735 5.0735 5.7603 5.7603 5.7643 5.7643 6.2625 6.2625 6.3592 6.3592 6.6312 6.6312 7.1762 7.1762 7.2691 7.2691 7.3970 7.3970 7.4415 7.4415 7.5411 7.5411 8.8567 8.8567 8.9646 8.9646 9.6236 9.6236 9.8714 9.8714 10.4999 10.4999 10.5834 10.5834 10.7279 10.7279 10.8860 10.8860 11.0172 11.0172 11.3039 11.3039 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 0.9031 0.9031 0.2611 0.2611 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 10878 PWs) bands (ev): -10.1718 -10.1718 -10.0778 -10.0778 -9.7457 -9.7457 -9.7054 -9.7054 -9.3699 -9.3699 -9.1149 -9.1149 -8.9240 -8.9240 -8.8874 -8.8874 -8.8421 -8.8421 -8.8196 -8.8196 -8.3911 -8.3911 -8.3906 -8.3906 -8.2377 -8.2377 -8.2372 -8.2372 -7.6949 -7.6949 -7.6416 -7.6416 -7.5126 -7.5126 -7.4283 -7.4283 -7.4095 -7.4095 -7.3796 -7.3796 -7.3363 -7.3363 -7.3339 -7.3339 -6.5030 -6.5030 -6.4547 -6.4547 -5.0921 -5.0921 -5.0850 -5.0850 -4.0701 -4.0701 -3.8867 -3.8867 -0.4764 -0.4764 -0.2778 -0.2778 0.7919 0.7919 0.8925 0.8925 1.3729 1.3729 1.3927 1.3927 1.4332 1.4332 1.4985 1.4985 1.5953 1.5953 1.6995 1.6995 1.7543 1.7543 1.8360 1.8360 1.8749 1.8749 1.9097 1.9097 1.9806 1.9806 2.1373 2.1373 2.2603 2.2603 2.4553 2.4553 2.8708 2.8708 3.1552 3.1552 3.8892 3.8892 3.9287 3.9287 3.9721 3.9721 3.9944 3.9944 4.1082 4.1082 4.2168 4.2168 5.2364 5.2364 5.2816 5.2816 5.6290 5.6290 5.6362 5.6362 6.4760 6.4760 6.7886 6.7886 6.9857 6.9857 7.2106 7.2106 7.6752 7.6752 7.8468 7.8468 8.7113 8.7113 8.7621 8.7621 9.2283 9.2283 9.4858 9.4858 11.0595 11.0595 11.1881 11.1881 11.2461 11.2461 11.7283 11.7283 11.7726 11.7726 11.8799 11.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0520 ( 10868 PWs) bands (ev): -10.1718 -10.1718 -10.0778 -10.0778 -9.7457 -9.7457 -9.7054 -9.7054 -9.3699 -9.3699 -9.1149 -9.1149 -8.9240 -8.9240 -8.8874 -8.8874 -8.8421 -8.8421 -8.8196 -8.8196 -8.3911 -8.3911 -8.3906 -8.3906 -8.2376 -8.2376 -8.2372 -8.2372 -7.6949 -7.6949 -7.6416 -7.6416 -7.5126 -7.5126 -7.4283 -7.4283 -7.4095 -7.4095 -7.3796 -7.3796 -7.3363 -7.3363 -7.3339 -7.3339 -6.5029 -6.5029 -6.4547 -6.4547 -5.0905 -5.0905 -5.0867 -5.0867 -4.0701 -4.0701 -3.8867 -3.8867 -0.4764 -0.4764 -0.2779 -0.2779 0.7923 0.7923 0.8919 0.8919 1.3728 1.3728 1.3857 1.3857 1.4393 1.4393 1.5021 1.5021 1.5936 1.5936 1.7105 1.7105 1.7504 1.7504 1.8371 1.8371 1.8754 1.8754 1.9076 1.9076 1.9598 1.9598 2.1506 2.1506 2.2605 2.2605 2.4553 2.4553 2.8689 2.8689 3.1597 3.1597 3.8969 3.8969 3.9296 3.9296 3.9708 3.9708 3.9936 3.9936 4.0872 4.0872 4.2263 4.2263 5.2327 5.2327 5.2906 5.2906 5.6303 5.6303 5.6348 5.6348 6.4726 6.4726 6.7886 6.7886 6.9857 6.9857 7.2077 7.2077 7.6809 7.6809 7.8448 7.8448 8.7214 8.7214 8.7505 8.7505 9.2375 9.2375 9.4775 9.4775 11.0550 11.0550 11.1785 11.1785 11.2617 11.2617 11.7302 11.7302 11.7749 11.7749 11.8743 11.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 10914 PWs) bands (ev): -10.2082 -10.2082 -10.1742 -10.1742 -9.7227 -9.7227 -9.7117 -9.7117 -9.2533 -9.2533 -9.1691 -9.1691 -8.8985 -8.8985 -8.8907 -8.8907 -8.8309 -8.8309 -8.8159 -8.8159 -8.4567 -8.4567 -8.4552 -8.4552 -8.2320 -8.2320 -8.2317 -8.2317 -7.6203 -7.6203 -7.6163 -7.6163 -7.4083 -7.4083 -7.4077 -7.4077 -7.3103 -7.3103 -7.3096 -7.3096 -6.9455 -6.9455 -6.8291 -6.8291 -6.1322 -6.1322 -6.1140 -6.1140 -4.8096 -4.8096 -4.8082 -4.8082 -3.8084 -3.8084 -3.7006 -3.7006 -1.4933 -1.4933 -1.3428 -1.3428 0.3459 0.3459 0.3760 0.3760 1.3448 1.3448 1.3775 1.3775 1.5055 1.5055 1.5549 1.5549 1.6512 1.6512 1.6779 1.6779 1.7539 1.7539 1.8154 1.8154 1.8611 1.8611 1.9229 1.9229 1.9595 1.9595 2.0328 2.0328 2.0566 2.0566 2.0761 2.0761 2.3897 2.3897 2.7004 2.7004 3.2547 3.2547 3.3857 3.3857 3.5935 3.5935 3.6116 3.6116 3.6653 3.6653 3.7249 3.7249 4.8538 4.8538 4.9523 4.9523 5.5089 5.5089 5.5228 5.5228 6.4570 6.4570 6.6243 6.6243 6.6627 6.6627 6.9446 6.9446 7.4518 7.4518 7.5832 7.5832 8.3558 8.3558 8.4041 8.4041 8.7870 8.7870 9.1043 9.1043 10.9785 10.9785 11.1165 11.1165 11.5204 11.5204 11.6451 11.6451 11.8541 11.8541 11.8909 11.8909 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 0.1422 0.1422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0520 ( 10895 PWs) bands (ev): -10.2081 -10.2081 -10.1742 -10.1742 -9.7226 -9.7226 -9.7117 -9.7117 -9.2533 -9.2533 -9.1691 -9.1691 -8.8985 -8.8985 -8.8906 -8.8906 -8.8308 -8.8308 -8.8159 -8.8159 -8.4567 -8.4567 -8.4552 -8.4552 -8.2320 -8.2320 -8.2317 -8.2317 -7.6203 -7.6203 -7.6163 -7.6163 -7.4083 -7.4083 -7.4077 -7.4077 -7.3102 -7.3102 -7.3096 -7.3096 -6.9455 -6.9455 -6.8291 -6.8291 -6.1322 -6.1322 -6.1140 -6.1140 -4.8096 -4.8096 -4.8082 -4.8082 -3.8084 -3.8084 -3.7006 -3.7006 -1.4933 -1.4933 -1.3428 -1.3428 0.3455 0.3455 0.3764 0.3764 1.3477 1.3477 1.3759 1.3759 1.5002 1.5002 1.5555 1.5555 1.6524 1.6524 1.6792 1.6792 1.7525 1.7525 1.8210 1.8210 1.8611 1.8611 1.9240 1.9240 1.9591 1.9591 2.0119 2.0119 2.0632 2.0632 2.0899 2.0899 2.3884 2.3884 2.6968 2.6968 3.2558 3.2558 3.3832 3.3832 3.5873 3.5873 3.6135 3.6135 3.6643 3.6643 3.7367 3.7367 4.8324 4.8324 4.9694 4.9694 5.5111 5.5111 5.5206 5.5206 6.4572 6.4572 6.6295 6.6295 6.6630 6.6630 6.9436 6.9436 7.4305 7.4305 7.6004 7.6004 8.3392 8.3392 8.4203 8.4203 8.7970 8.7970 9.0932 9.0932 10.9978 10.9978 11.1137 11.1137 11.5345 11.5345 11.5786 11.5786 11.8506 11.8506 11.9658 11.9658 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 0.4432 0.4432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 10858 PWs) bands (ev): -10.1641 -10.1641 -10.0226 -10.0226 -9.7591 -9.7591 -9.7080 -9.7080 -9.4220 -9.4220 -9.0693 -9.0693 -8.9580 -8.9580 -8.8862 -8.8862 -8.8398 -8.8398 -8.8239 -8.8239 -8.3645 -8.3645 -8.3499 -8.3499 -8.2535 -8.2535 -8.2460 -8.2460 -7.8354 -7.8354 -7.7184 -7.7184 -7.5323 -7.5323 -7.4903 -7.4903 -7.4228 -7.4228 -7.4189 -7.4189 -7.3470 -7.3470 -7.3454 -7.3454 -6.6035 -6.6035 -6.5517 -6.5517 -5.2040 -5.2040 -5.1948 -5.1948 -4.1521 -4.1521 -3.9527 -3.9527 -0.1465 -0.1465 -0.0443 -0.0443 1.0692 1.0692 1.1015 1.1015 1.3729 1.3729 1.3909 1.3909 1.4121 1.4121 1.5319 1.5319 1.5922 1.5922 1.7399 1.7399 1.7666 1.7666 1.8504 1.8504 1.8951 1.8951 1.9326 1.9326 1.9623 1.9623 2.1441 2.1441 2.2917 2.2917 2.5140 2.5140 3.2595 3.2595 3.4712 3.4712 3.5211 3.5211 3.6008 3.6008 4.0804 4.0804 4.1317 4.1317 4.7108 4.7108 4.7516 4.7516 5.3237 5.3237 5.3713 5.3713 5.6562 5.6562 5.7077 5.7077 6.4213 6.4213 6.7406 6.7406 6.8765 6.8765 7.3149 7.3149 8.2149 8.2149 8.2841 8.2841 8.9744 8.9744 9.1064 9.1064 9.5516 9.5516 9.6318 9.6318 10.2647 10.2647 10.4528 10.4528 11.3098 11.3098 11.4012 11.4012 11.6378 11.6378 11.8030 11.8031 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.0520 ( 10865 PWs) bands (ev): -10.1641 -10.1641 -10.0226 -10.0226 -9.7591 -9.7591 -9.7080 -9.7080 -9.4220 -9.4220 -9.0693 -9.0693 -8.9580 -8.9580 -8.8862 -8.8862 -8.8398 -8.8398 -8.8239 -8.8239 -8.3645 -8.3645 -8.3499 -8.3499 -8.2535 -8.2535 -8.2460 -8.2460 -7.8354 -7.8354 -7.7184 -7.7184 -7.5323 -7.5323 -7.4903 -7.4903 -7.4228 -7.4228 -7.4189 -7.4189 -7.3470 -7.3470 -7.3454 -7.3454 -6.6035 -6.6035 -6.5518 -6.5518 -5.2025 -5.2025 -5.1964 -5.1964 -4.1521 -4.1521 -3.9527 -3.9527 -0.1464 -0.1464 -0.0445 -0.0445 1.0690 1.0690 1.1009 1.1009 1.3729 1.3729 1.3913 1.3913 1.4193 1.4193 1.5275 1.5275 1.5943 1.5943 1.7313 1.7313 1.7676 1.7676 1.8501 1.8501 1.8908 1.8908 1.9233 1.9233 1.9767 1.9767 2.1435 2.1435 2.2990 2.2990 2.5102 2.5102 3.2624 3.2624 3.4635 3.4635 3.5247 3.5247 3.6018 3.6018 4.0858 4.0858 4.1243 4.1243 4.7201 4.7201 4.7438 4.7438 5.3331 5.3331 5.3603 5.3603 5.6584 5.6584 5.7097 5.7097 6.4188 6.4188 6.7400 6.7400 6.8765 6.8765 7.3158 7.3158 8.2120 8.2120 8.2874 8.2874 8.9693 8.9693 9.1125 9.1125 9.5517 9.5517 9.6323 9.6323 10.2623 10.2623 10.4530 10.4530 11.3098 11.3098 11.3999 11.3999 11.6549 11.6549 11.7620 11.7620 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 10914 PWs) bands (ev): -10.2368 -10.2368 -10.0877 -10.0877 -9.7307 -9.7307 -9.7070 -9.7070 -9.3758 -9.3758 -9.0741 -9.0741 -8.9277 -8.9277 -8.8727 -8.8727 -8.8448 -8.8448 -8.8202 -8.8202 -8.4183 -8.4183 -8.4081 -8.4081 -8.2579 -8.2579 -8.2522 -8.2522 -7.6274 -7.6274 -7.5987 -7.5987 -7.4646 -7.4646 -7.4431 -7.4431 -7.3248 -7.3248 -7.3220 -7.3220 -7.1239 -7.1239 -6.9740 -6.9740 -6.1621 -6.1621 -6.1336 -6.1336 -4.8880 -4.8880 -4.8839 -4.8839 -3.8746 -3.8746 -3.7409 -3.7409 -1.0664 -1.0664 -0.8807 -0.8807 0.5741 0.5741 0.5979 0.5979 1.3267 1.3267 1.4075 1.4075 1.4444 1.4444 1.4915 1.4915 1.5612 1.5612 1.6338 1.6338 1.6677 1.6677 1.7258 1.7258 1.7654 1.7654 1.8327 1.8327 1.8692 1.8692 1.9304 1.9304 1.9921 1.9921 2.0620 2.0620 2.6229 2.6229 2.8053 2.8053 3.1251 3.1251 3.2960 3.2960 3.5745 3.5745 3.7274 3.7274 4.0476 4.0476 4.0872 4.0872 4.9232 4.9232 5.0504 5.0504 5.1769 5.1769 5.2672 5.2672 6.0069 6.0069 6.2549 6.2549 6.6783 6.6783 7.1973 7.1973 8.2976 8.2976 8.4597 8.4597 8.8184 8.8184 8.9966 8.9966 9.2797 9.2797 9.5279 9.5279 10.6849 10.6849 10.9538 10.9538 11.5303 11.5303 11.7052 11.7052 11.8219 11.8219 11.9388 11.9388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0520 ( 10911 PWs) bands (ev): -10.2368 -10.2368 -10.0877 -10.0877 -9.7307 -9.7307 -9.7070 -9.7070 -9.3758 -9.3758 -9.0741 -9.0741 -8.9277 -8.9277 -8.8727 -8.8727 -8.8448 -8.8448 -8.8202 -8.8202 -8.4183 -8.4183 -8.4081 -8.4081 -8.2579 -8.2579 -8.2522 -8.2522 -7.6274 -7.6274 -7.5987 -7.5987 -7.4646 -7.4646 -7.4431 -7.4431 -7.3248 -7.3248 -7.3220 -7.3220 -7.1239 -7.1239 -6.9740 -6.9740 -6.1621 -6.1621 -6.1337 -6.1337 -4.8877 -4.8877 -4.8843 -4.8843 -3.8746 -3.8746 -3.7409 -3.7409 -1.0664 -1.0664 -0.8807 -0.8807 0.5744 0.5744 0.5976 0.5976 1.3282 1.3282 1.4061 1.4061 1.4415 1.4415 1.4937 1.4937 1.5606 1.5606 1.6342 1.6342 1.6670 1.6670 1.7283 1.7283 1.7672 1.7672 1.8327 1.8327 1.8711 1.8711 1.9239 1.9239 1.9873 1.9873 2.0705 2.0705 2.6168 2.6168 2.8084 2.8084 3.1289 3.1289 3.2893 3.2893 3.5945 3.5945 3.7084 3.7084 4.0435 4.0435 4.0941 4.0941 4.9351 4.9351 5.0325 5.0325 5.1958 5.1958 5.2530 5.2530 6.0073 6.0073 6.2545 6.2545 6.6817 6.6817 7.1962 7.1962 8.2871 8.2871 8.4700 8.4700 8.8239 8.8239 8.9924 8.9924 9.2744 9.2744 9.5297 9.5297 10.6916 10.6916 10.9491 10.9491 11.5824 11.5824 11.6420 11.6420 11.8133 11.8133 11.9487 11.9487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 10906 PWs) bands (ev): -10.2636 -10.2636 -10.1188 -10.1188 -9.7198 -9.7198 -9.7085 -9.7085 -9.3460 -9.3460 -9.0819 -9.0819 -8.9210 -8.9210 -8.8724 -8.8724 -8.8397 -8.8397 -8.8140 -8.8140 -8.4439 -8.4439 -8.4354 -8.4354 -8.2592 -8.2592 -8.2542 -8.2542 -7.6230 -7.6230 -7.6050 -7.6050 -7.4647 -7.4647 -7.4476 -7.4476 -7.3155 -7.3155 -7.3127 -7.3127 -6.7255 -6.7255 -6.6196 -6.6196 -5.9437 -5.9437 -5.9337 -5.9337 -4.7778 -4.7778 -4.7740 -4.7740 -3.7282 -3.7282 -3.6562 -3.6562 -1.5688 -1.5688 -1.4639 -1.4639 0.2737 0.2737 0.2860 0.2860 1.1455 1.1455 1.3434 1.3434 1.3940 1.3940 1.4324 1.4324 1.5381 1.5381 1.6318 1.6318 1.6813 1.6813 1.7221 1.7221 1.8145 1.8145 1.8737 1.8737 1.9328 1.9328 1.9912 1.9912 2.0688 2.0688 2.1490 2.1490 2.3108 2.3108 2.5778 2.5778 2.9974 2.9974 3.0659 3.0659 3.3999 3.3999 3.4429 3.4429 3.5499 3.5499 3.6296 3.6296 4.8592 4.8592 4.9234 4.9234 5.1265 5.1265 5.2269 5.2269 5.7811 5.7811 6.0292 6.0292 6.8003 6.8003 7.0185 7.0185 8.2044 8.2044 8.2898 8.2898 8.6172 8.6172 8.8684 8.8684 9.1678 9.1678 9.2676 9.2676 10.8522 10.8522 11.1694 11.1694 11.3884 11.3884 11.5623 11.5623 12.0395 12.0395 12.1220 12.1220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.0520 ( 10912 PWs) bands (ev): -10.2636 -10.2636 -10.1188 -10.1188 -9.7199 -9.7199 -9.7085 -9.7085 -9.3461 -9.3461 -9.0819 -9.0819 -8.9210 -8.9210 -8.8724 -8.8724 -8.8397 -8.8397 -8.8140 -8.8140 -8.4439 -8.4439 -8.4354 -8.4354 -8.2592 -8.2592 -8.2542 -8.2542 -7.6230 -7.6230 -7.6050 -7.6050 -7.4647 -7.4647 -7.4476 -7.4476 -7.3155 -7.3155 -7.3127 -7.3127 -6.7255 -6.7255 -6.6196 -6.6196 -5.9436 -5.9436 -5.9337 -5.9337 -4.7778 -4.7778 -4.7740 -4.7740 -3.7282 -3.7282 -3.6562 -3.6562 -1.5688 -1.5688 -1.4639 -1.4639 0.2736 0.2736 0.2861 0.2861 1.1457 1.1457 1.3447 1.3447 1.3921 1.3921 1.4327 1.4327 1.5381 1.5381 1.6312 1.6312 1.6818 1.6818 1.7220 1.7220 1.8138 1.8138 1.8743 1.8743 1.9350 1.9350 1.9907 1.9907 2.0705 2.0705 2.1435 2.1435 2.3130 2.3130 2.5783 2.5783 3.0121 3.0121 3.0527 3.0527 3.3852 3.3852 3.4546 3.4546 3.5410 3.5410 3.6400 3.6400 4.8723 4.8723 4.9116 4.9116 5.1303 5.1303 5.2202 5.2202 5.7807 5.7807 6.0294 6.0294 6.8019 6.8019 7.0220 7.0220 8.1955 8.1955 8.2886 8.2886 8.6262 8.6262 8.8623 8.8623 9.1586 9.1586 9.2809 9.2809 10.8649 10.8649 11.2276 11.2276 11.3732 11.3732 11.4514 11.4514 12.0507 12.0507 12.1223 12.1223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 10904 PWs) bands (ev): -10.2861 -10.2861 -10.0741 -10.0741 -9.7146 -9.7146 -9.7061 -9.7061 -9.4192 -9.4192 -9.0226 -9.0226 -8.9466 -8.9466 -8.8611 -8.8611 -8.8407 -8.8407 -8.8233 -8.8233 -8.4033 -8.4033 -8.3849 -8.3849 -8.3076 -8.3076 -8.2961 -8.2961 -7.6186 -7.6186 -7.5869 -7.5869 -7.5221 -7.5221 -7.5005 -7.5005 -7.3198 -7.3198 -7.3168 -7.3168 -6.6422 -6.6422 -6.5282 -6.5282 -5.8024 -5.8024 -5.7891 -5.7891 -4.7934 -4.7934 -4.7884 -4.7884 -3.6931 -3.6931 -3.6391 -3.6391 -1.4055 -1.4055 -1.3222 -1.3222 0.2010 0.2010 0.2866 0.2866 0.6785 0.6785 0.8670 0.8670 1.3927 1.3927 1.4594 1.4594 1.4936 1.4936 1.6712 1.6712 1.6798 1.6798 1.7438 1.7438 1.7798 1.7798 1.8686 1.8686 1.9224 1.9224 2.0183 2.0183 2.1060 2.1060 2.1657 2.1657 2.3108 2.3108 2.3761 2.3761 2.9214 2.9214 3.0113 3.0113 3.3420 3.3420 3.3542 3.3542 3.6260 3.6260 3.6428 3.6428 4.5519 4.5519 4.6229 4.6229 5.1168 5.1168 5.2206 5.2206 5.2599 5.2599 5.4232 5.4232 6.8707 6.8707 7.0765 7.0765 8.7197 8.7197 8.9046 8.9046 8.9985 8.9985 9.0906 9.0906 10.0483 10.0483 10.3518 10.3518 10.5812 10.5812 11.0714 11.0714 11.1877 11.1877 11.2523 11.2523 11.9144 11.9144 12.4578 12.4579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0520 ( 10908 PWs) bands (ev): -10.2862 -10.2862 -10.0741 -10.0741 -9.7146 -9.7146 -9.7061 -9.7061 -9.4192 -9.4192 -9.0226 -9.0226 -8.9466 -8.9466 -8.8611 -8.8611 -8.8407 -8.8407 -8.8233 -8.8233 -8.4033 -8.4033 -8.3850 -8.3850 -8.3076 -8.3076 -8.2961 -8.2961 -7.6186 -7.6186 -7.5869 -7.5869 -7.5221 -7.5221 -7.5005 -7.5005 -7.3198 -7.3198 -7.3168 -7.3168 -6.6422 -6.6422 -6.5282 -6.5282 -5.8024 -5.8024 -5.7891 -5.7891 -4.7934 -4.7934 -4.7884 -4.7884 -3.6931 -3.6931 -3.6391 -3.6391 -1.4055 -1.4055 -1.3222 -1.3222 0.2010 0.2010 0.2866 0.2866 0.6785 0.6785 0.8670 0.8670 1.3927 1.3927 1.4594 1.4594 1.4936 1.4936 1.6708 1.6708 1.6797 1.6797 1.7434 1.7434 1.7814 1.7814 1.8688 1.8688 1.9218 1.9218 2.0148 2.0148 2.1131 2.1131 2.1634 2.1634 2.3129 2.3129 2.3703 2.3703 2.9164 2.9164 3.0275 3.0275 3.3256 3.3256 3.3573 3.3573 3.6068 3.6068 3.6672 3.6672 4.5469 4.5469 4.6249 4.6249 5.1214 5.1214 5.2285 5.2285 5.2514 5.2514 5.4212 5.4212 6.8685 6.8685 7.0788 7.0788 8.7266 8.7266 8.8940 8.8940 8.9940 8.9940 9.0983 9.0983 10.0515 10.0515 10.3511 10.3511 10.5681 10.5681 11.0873 11.0873 11.2070 11.2070 11.2477 11.2477 11.8573 11.8573 12.4977 12.4978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0520 ( 10923 PWs) bands (ev): -10.0829 -10.0829 -9.9721 -9.9721 -9.7867 -9.7867 -9.7475 -9.7475 -9.4059 -9.4059 -9.0659 -9.0659 -9.0114 -9.0114 -8.9165 -8.9165 -8.8229 -8.8229 -8.8160 -8.8160 -8.3426 -8.3426 -8.3108 -8.3108 -8.2556 -8.2556 -8.2429 -8.2429 -8.1952 -8.1952 -8.0519 -8.0519 -7.5213 -7.5213 -7.4991 -7.4991 -7.4080 -7.4080 -7.4001 -7.4001 -7.3757 -7.3757 -7.3742 -7.3742 -6.8835 -6.8835 -6.8219 -6.8219 -5.4957 -5.4957 -5.4863 -5.4863 -4.3505 -4.3505 -4.1208 -4.1208 -0.0358 -0.0358 0.1516 0.1516 1.3365 1.3365 1.3415 1.3415 1.3721 1.3721 1.4208 1.4208 1.5802 1.5802 1.5991 1.5991 1.8076 1.8076 1.8153 1.8153 1.8805 1.8805 1.8873 1.8873 2.0224 2.0224 2.1119 2.1119 2.3251 2.3251 2.6819 2.6819 2.8397 2.8397 3.0114 3.0114 3.7841 3.7841 3.9573 3.9573 4.0345 4.0345 4.2653 4.2653 4.4663 4.4663 4.4750 4.4750 5.0267 5.0267 5.0611 5.0611 5.7601 5.7601 5.7644 5.7644 6.2546 6.2546 6.3642 6.3642 6.6345 6.6345 7.1661 7.1661 7.2685 7.2685 7.4222 7.4222 7.4475 7.4475 7.5185 7.5185 8.8568 8.8568 8.9662 8.9662 9.6235 9.6235 9.8688 9.8688 10.4958 10.4958 10.5933 10.5933 10.7269 10.7269 10.8847 10.8847 11.0196 11.0196 11.2468 11.2468 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 0.5938 0.5938 0.1853 0.1853 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0520 ( 10868 PWs) bands (ev): -10.1718 -10.1718 -10.0778 -10.0778 -9.7457 -9.7457 -9.7054 -9.7054 -9.3699 -9.3699 -9.1149 -9.1149 -8.9240 -8.9240 -8.8874 -8.8874 -8.8421 -8.8421 -8.8196 -8.8196 -8.3911 -8.3911 -8.3906 -8.3906 -8.2377 -8.2377 -8.2372 -8.2372 -7.6948 -7.6948 -7.6416 -7.6416 -7.5126 -7.5126 -7.4283 -7.4283 -7.4095 -7.4095 -7.3796 -7.3796 -7.3363 -7.3363 -7.3339 -7.3339 -6.5029 -6.5029 -6.4547 -6.4547 -5.0911 -5.0911 -5.0861 -5.0861 -4.0701 -4.0701 -3.8867 -3.8867 -0.4764 -0.4764 -0.2779 -0.2779 0.7921 0.7921 0.8919 0.8919 1.3740 1.3740 1.3921 1.3921 1.4378 1.4378 1.4972 1.4972 1.5936 1.5936 1.7040 1.7040 1.7534 1.7534 1.8276 1.8276 1.8809 1.8809 1.9077 1.9077 1.9635 1.9635 2.1566 2.1566 2.2608 2.2608 2.4553 2.4553 2.8632 2.8632 3.1608 3.1608 3.8980 3.8980 3.9196 3.9196 3.9742 3.9742 3.9895 3.9895 4.1150 4.1150 4.2100 4.2100 5.2383 5.2383 5.2836 5.2836 5.6290 5.6290 5.6361 5.6361 6.4737 6.4737 6.7886 6.7886 6.9857 6.9857 7.2058 7.2058 7.6867 7.6867 7.8431 7.8431 8.6982 8.6982 8.7702 8.7702 9.2330 9.2330 9.4837 9.4837 11.0557 11.0557 11.1830 11.1830 11.2590 11.2590 11.7325 11.7325 11.7724 11.7724 11.8770 11.8770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0520 ( 10895 PWs) bands (ev): -10.2081 -10.2081 -10.1742 -10.1742 -9.7227 -9.7227 -9.7117 -9.7117 -9.2533 -9.2533 -9.1691 -9.1691 -8.8985 -8.8985 -8.8906 -8.8906 -8.8308 -8.8308 -8.8159 -8.8159 -8.4567 -8.4567 -8.4552 -8.4552 -8.2320 -8.2320 -8.2317 -8.2317 -7.6203 -7.6203 -7.6163 -7.6163 -7.4083 -7.4083 -7.4077 -7.4077 -7.3102 -7.3102 -7.3096 -7.3096 -6.9455 -6.9455 -6.8291 -6.8291 -6.1322 -6.1322 -6.1140 -6.1140 -4.8096 -4.8096 -4.8082 -4.8082 -3.8084 -3.8084 -3.7006 -3.7006 -1.4933 -1.4933 -1.3428 -1.3428 0.3461 0.3461 0.3757 0.3757 1.3449 1.3449 1.3773 1.3773 1.5064 1.5064 1.5518 1.5518 1.6485 1.6485 1.6844 1.6844 1.7581 1.7581 1.8130 1.8130 1.8609 1.8609 1.9226 1.9226 1.9593 1.9593 2.0158 2.0158 2.0605 2.0605 2.0855 2.0855 2.3950 2.3950 2.6963 2.6963 3.2645 3.2645 3.3642 3.3642 3.5972 3.5972 3.6129 3.6129 3.6703 3.6703 3.7298 3.7298 4.8417 4.8417 4.9602 4.9602 5.5104 5.5104 5.5213 5.5213 6.4572 6.4572 6.6345 6.6345 6.6632 6.6632 6.9313 6.9313 7.4475 7.4475 7.5967 7.5967 8.3198 8.3198 8.4338 8.4338 8.7836 8.7836 9.1090 9.1090 10.9804 10.9804 11.1332 11.1332 11.5208 11.5208 11.6097 11.6097 11.8353 11.8353 11.8907 11.8907 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 0.1858 0.1858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.0520 ( 10911 PWs) bands (ev): -10.2368 -10.2368 -10.0877 -10.0877 -9.7307 -9.7307 -9.7070 -9.7070 -9.3758 -9.3758 -9.0741 -9.0741 -8.9277 -8.9277 -8.8727 -8.8727 -8.8448 -8.8448 -8.8202 -8.8202 -8.4183 -8.4183 -8.4081 -8.4081 -8.2579 -8.2579 -8.2522 -8.2522 -7.6274 -7.6274 -7.5987 -7.5987 -7.4646 -7.4646 -7.4431 -7.4431 -7.3248 -7.3248 -7.3220 -7.3220 -7.1239 -7.1239 -6.9740 -6.9740 -6.1621 -6.1621 -6.1336 -6.1336 -4.8878 -4.8878 -4.8841 -4.8841 -3.8746 -3.8746 -3.7409 -3.7409 -1.0663 -1.0663 -0.8807 -0.8807 0.5744 0.5744 0.5975 0.5975 1.3266 1.3266 1.4075 1.4075 1.4425 1.4425 1.4929 1.4929 1.5629 1.5629 1.6321 1.6321 1.6682 1.6682 1.7297 1.7297 1.7687 1.7687 1.8289 1.8289 1.8714 1.8714 1.9185 1.9185 1.9847 1.9847 2.0774 2.0774 2.6233 2.6233 2.8012 2.8012 3.1263 3.1263 3.2912 3.2912 3.6249 3.6249 3.6762 3.6762 4.0339 4.0339 4.1075 4.1075 4.9416 4.9416 5.0307 5.0307 5.1759 5.1759 5.2678 5.2678 6.0074 6.0074 6.2545 6.2545 6.6817 6.6817 7.1954 7.1954 8.2938 8.2938 8.4674 8.4674 8.8128 8.8128 8.9999 8.9999 9.2712 9.2712 9.5344 9.5344 10.6819 10.6819 10.9682 10.9682 11.5061 11.5061 11.7230 11.7230 11.8169 11.8169 11.9359 11.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4274 ev ! total energy = -1025.22599810 Ry Harris-Foulkes estimate = -1025.22599810 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -426.21097929 Ry hartree contribution = 306.74573885 Ry xc contribution = -320.40737093 Ry ewald contribution = -585.35303836 Ry smearing contrib. (-TS) = -0.00034838 Ry convergence has been achieved in 33 iterations Writing output data file ZnxInS2x2.save init_run : 4.52s CPU 4.66s WALL ( 1 calls) electrons : 406.79s CPU 410.97s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.12s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 344.92s CPU 348.28s WALL ( 33 calls) sum_band : 54.91s CPU 55.66s WALL ( 33 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 34 calls) v_h : 0.02s CPU 0.02s WALL ( 34 calls) v_xc : 0.19s CPU 0.19s WALL ( 34 calls) newd : 6.57s CPU 6.60s WALL ( 34 calls) mix_rho : 0.20s CPU 0.19s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.64s WALL ( 1340 calls) cegterg : 331.20s CPU 334.21s WALL ( 660 calls) Called by sum_band: sum_band:bec : 11.24s CPU 11.24s WALL ( 660 calls) addusdens : 3.01s CPU 3.02s WALL ( 33 calls) Called by *egterg: h_psi : 189.74s CPU 192.55s WALL ( 2489 calls) s_psi : 33.28s CPU 33.22s WALL ( 2489 calls) g_psi : 0.27s CPU 0.24s WALL ( 1809 calls) cdiaghg : 72.67s CPU 72.85s WALL ( 2469 calls) cegterg:over : 14.18s CPU 14.25s WALL ( 1809 calls) cegterg:upda : 8.74s CPU 8.76s WALL ( 1809 calls) cegterg:last : 5.51s CPU 5.54s WALL ( 700 calls) cdiaghg:chol : 3.56s CPU 3.52s WALL ( 2469 calls) cdiaghg:inve : 2.66s CPU 2.72s WALL ( 2469 calls) cdiaghg:para : 5.21s CPU 5.24s WALL ( 4938 calls) Called by h_psi: h_psi:vloc : 137.17s CPU 139.85s WALL ( 2489 calls) h_psi:vnl : 52.33s CPU 52.46s WALL ( 2489 calls) add_vuspsi : 27.32s CPU 27.41s WALL ( 2489 calls) General routines calbec : 35.66s CPU 35.69s WALL ( 3149 calls) fft : 0.54s CPU 0.53s WALL ( 1038 calls) ffts : 0.07s CPU 0.08s WALL ( 268 calls) fftw : 158.50s CPU 161.60s WALL ( 1116480 calls) interpolate : 0.21s CPU 0.22s WALL ( 268 calls) Parallel routines fft_scatter : 115.60s CPU 118.06s WALL ( 1117786 calls) PWSCF : 7m 0.48s CPU 7m 9.28s WALL This run was terminated on: 3:15:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=