Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:46 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 70 27 7 7220 1769 259 Max 71 28 8 7229 1822 272 Sum 5063 1999 561 520091 129723 19219 bravais-lattice index = 14 lattice parameter (alat) = 11.5406 a.u. unit-cell volume = 3529.0050 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 11.540557 celldm(2)= 1.128869 celldm(3)= 2.033896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.128869 0.000000 ) a(3) = ( 0.000000 0.000000 2.033896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.885843 -0.000000 ) b(3) = ( 0.000000 0.000000 0.491667 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0169478 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5644343 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5644343 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0169478 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0169478 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5644343 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5644343 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0169478 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1638891), wk = 0.0416667 k( 3) = ( 0.0000000 0.2214607 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2214607 0.1638891), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4429214 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4429214 0.1638891), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1638891), wk = 0.0833333 k( 9) = ( 0.2500000 0.2214607 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2214607 0.1638891), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4429214 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4429214 0.1638891), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1638891), wk = 0.0416667 k( 15) = ( -0.5000000 0.2214607 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2214607 0.1638891), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4429214 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4429214 0.1638891), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 520091 G-vectors FFT dimensions: ( 75, 90, 160) Smooth grid: 129723 G-vectors FFT dimensions: ( 48, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 476, 130) NL pseudopotentials 1.39 Mb ( 238, 384) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.06 Mb ( 7223) G-vector shells 0.03 Mb ( 3647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.78 Mb ( 476, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.52 Mb ( 384, 2, 130) Arrays for rho mixing 2.47 Mb ( 20250, 8) Initial potential from superposition of free atoms starting charge 107.85708, renormalised to 108.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 76.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 2.3 total cpu time spent up to now is 36.0 secs total energy = -619.54693617 Ry Harris-Foulkes estimate = -620.17225396 Ry estimated scf accuracy < 0.87252133 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 5.2 total cpu time spent up to now is 54.0 secs total energy = -619.66529019 Ry Harris-Foulkes estimate = -620.26611844 Ry estimated scf accuracy < 1.20227088 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 66.9 secs total energy = -619.92308938 Ry Harris-Foulkes estimate = -619.93563124 Ry estimated scf accuracy < 0.02509197 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 6.4 total cpu time spent up to now is 86.7 secs total energy = -619.93332821 Ry Harris-Foulkes estimate = -619.93763328 Ry estimated scf accuracy < 0.00900096 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.33E-06, avg # of iterations = 3.7 total cpu time spent up to now is 101.1 secs total energy = -619.93542615 Ry Harris-Foulkes estimate = -619.93572571 Ry estimated scf accuracy < 0.00076441 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-07, avg # of iterations = 3.6 total cpu time spent up to now is 115.0 secs total energy = -619.93557108 Ry Harris-Foulkes estimate = -619.93557593 Ry estimated scf accuracy < 0.00002854 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.1 total cpu time spent up to now is 129.4 secs total energy = -619.93558054 Ry Harris-Foulkes estimate = -619.93558304 Ry estimated scf accuracy < 0.00000646 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 143.1 secs total energy = -619.93558182 Ry Harris-Foulkes estimate = -619.93558311 Ry estimated scf accuracy < 0.00000325 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 2.1 total cpu time spent up to now is 155.5 secs total energy = -619.93558253 Ry Harris-Foulkes estimate = -619.93558249 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 173.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16177 PWs) bands (ev): -22.5151 -22.5151 -22.5141 -22.5141 -22.3887 -22.3887 -22.3862 -22.3862 -22.3625 -22.3625 -22.3610 -22.3610 -7.2905 -7.2905 -7.2853 -7.2853 -7.1909 -7.1909 -7.1698 -7.1698 -7.1418 -7.1418 -7.0585 -7.0585 -6.5055 -6.5055 -6.4958 -6.4958 -6.4554 -6.4554 -6.3813 -6.3813 -6.3591 -6.3591 -6.3355 -6.3355 -6.3131 -6.3131 -6.2399 -6.2399 -6.2065 -6.2065 -6.1934 -6.1934 -6.1546 -6.1546 -6.1445 -6.1445 -5.9656 -5.9656 -5.6915 -5.6915 -1.8983 -1.8983 -1.7567 -1.7567 -1.6417 -1.6417 -1.5844 -1.5844 -1.3386 -1.3386 -1.3343 -1.3343 -0.0286 -0.0286 0.0212 0.0212 0.2974 0.2974 0.3141 0.3141 1.0844 1.0844 1.0896 1.0896 1.2654 1.2654 1.2870 1.2870 1.3002 1.3002 1.4421 1.4421 1.8811 1.8811 1.8852 1.8852 3.0071 3.0071 3.1341 3.1341 3.3755 3.3755 3.6774 3.6774 4.4899 4.4899 4.5381 4.5381 4.7991 4.7991 4.8739 4.8739 5.0454 5.0454 5.0804 5.0804 6.0964 6.0964 6.1580 6.1580 6.5454 6.5454 6.7863 6.7863 7.1278 7.1278 7.5705 7.5705 7.9733 7.9733 8.1311 8.1311 8.1551 8.1551 8.3812 8.3812 8.6642 8.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1639 ( 16194 PWs) bands (ev): -22.5149 -22.5149 -22.5144 -22.5144 -22.3881 -22.3881 -22.3869 -22.3869 -22.3621 -22.3621 -22.3614 -22.3614 -7.2909 -7.2909 -7.2882 -7.2882 -7.1862 -7.1862 -7.1764 -7.1764 -7.1173 -7.1173 -7.0769 -7.0769 -6.5148 -6.5148 -6.5038 -6.5038 -6.4204 -6.4204 -6.3686 -6.3686 -6.3592 -6.3592 -6.3440 -6.3440 -6.3132 -6.3132 -6.2818 -6.2818 -6.2218 -6.2218 -6.1996 -6.1996 -6.1530 -6.1530 -6.1507 -6.1507 -5.8695 -5.8695 -5.7425 -5.7425 -1.8648 -1.8648 -1.7940 -1.7940 -1.6278 -1.6278 -1.5991 -1.5991 -1.3372 -1.3372 -1.3351 -1.3351 -0.0166 -0.0166 0.0082 0.0082 0.3005 0.3005 0.3086 0.3086 1.0878 1.0878 1.0939 1.0939 1.2816 1.2816 1.2864 1.2864 1.3296 1.3296 1.4075 1.4075 1.8832 1.8832 1.8852 1.8852 3.0531 3.0531 3.1322 3.1322 3.3880 3.3880 3.5493 3.5493 4.5021 4.5021 4.5261 4.5261 4.8236 4.8236 4.8594 4.8594 5.0584 5.0584 5.0757 5.0757 6.2206 6.2206 6.3587 6.3587 6.5079 6.5079 6.7311 6.7311 6.9209 6.9209 7.2079 7.2079 7.8255 7.8255 8.1794 8.1794 8.5491 8.5491 8.6125 8.6125 8.6256 8.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2215-0.0000 ( 16207 PWs) bands (ev): -22.5149 -22.5149 -22.5142 -22.5142 -22.3848 -22.3848 -22.3826 -22.3826 -22.3664 -22.3664 -22.3647 -22.3647 -7.2946 -7.2946 -7.2901 -7.2901 -7.1817 -7.1817 -7.1788 -7.1788 -7.1296 -7.1296 -7.0853 -7.0853 -6.5320 -6.5320 -6.4940 -6.4940 -6.4684 -6.4684 -6.4201 -6.4201 -6.3580 -6.3580 -6.3173 -6.3173 -6.2879 -6.2879 -6.2514 -6.2514 -6.2436 -6.2436 -6.1845 -6.1845 -6.1654 -6.1654 -6.1509 -6.1509 -5.8369 -5.8369 -5.6797 -5.6797 -1.8679 -1.8679 -1.7864 -1.7864 -1.7612 -1.7612 -1.7397 -1.7397 -1.3028 -1.3028 -1.2991 -1.2991 -0.0358 -0.0358 0.0194 0.0194 0.2966 0.2966 0.3204 0.3204 1.0957 1.0957 1.1069 1.1069 1.2785 1.2785 1.2905 1.2905 1.4142 1.4142 1.5146 1.5146 1.9048 1.9048 1.9104 1.9104 3.3387 3.3387 3.4244 3.4244 3.6363 3.6363 3.6728 3.6728 4.3392 4.3392 4.3925 4.3925 4.8227 4.8227 4.8976 4.8976 5.0427 5.0427 5.0713 5.0713 6.1933 6.1933 6.2190 6.2190 6.4509 6.4509 6.5355 6.5355 6.8159 6.8159 7.5474 7.5474 7.6779 7.6779 7.6999 7.6999 8.0121 8.0121 8.1322 8.1322 8.5639 8.5639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2215 0.1639 ( 16204 PWs) bands (ev): -22.5147 -22.5147 -22.5144 -22.5144 -22.3843 -22.3843 -22.3832 -22.3832 -22.3659 -22.3659 -22.3651 -22.3651 -7.2956 -7.2956 -7.2924 -7.2924 -7.1794 -7.1794 -7.1704 -7.1704 -7.1234 -7.1234 -7.0981 -7.0981 -6.5312 -6.5312 -6.5124 -6.5124 -6.4509 -6.4509 -6.4120 -6.4120 -6.3512 -6.3512 -6.3314 -6.3314 -6.2873 -6.2873 -6.2577 -6.2577 -6.2345 -6.2345 -6.2022 -6.2022 -6.1643 -6.1643 -6.1542 -6.1542 -5.7889 -5.7889 -5.7121 -5.7121 -1.8528 -1.8528 -1.8147 -1.8147 -1.7492 -1.7492 -1.7402 -1.7402 -1.3024 -1.3024 -1.2993 -1.2993 -0.0316 -0.0316 0.0149 0.0149 0.2986 0.2986 0.3179 0.3179 1.0979 1.0979 1.1075 1.1075 1.2812 1.2812 1.2931 1.2931 1.4274 1.4274 1.4968 1.4968 1.9050 1.9050 1.9105 1.9105 3.4086 3.4086 3.4696 3.4696 3.5636 3.5636 3.5793 3.5793 4.4199 4.4199 4.4314 4.4314 4.8117 4.8117 4.8578 4.8578 5.0379 5.0379 5.0678 5.0678 6.1287 6.1287 6.1453 6.1453 6.4569 6.4569 6.5333 6.5333 6.9434 6.9434 7.2281 7.2281 7.7340 7.7340 7.8153 7.8153 8.0225 8.0225 8.2688 8.2688 8.5493 8.5494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4429 0.0000 ( 16166 PWs) bands (ev): -22.5144 -22.5144 -22.5144 -22.5144 -22.3756 -22.3756 -22.3756 -22.3756 -22.3737 -22.3737 -22.3737 -22.3737 -7.2973 -7.2973 -7.2973 -7.2973 -7.1703 -7.1703 -7.1703 -7.1703 -7.1245 -7.1245 -7.1245 -7.1245 -6.5287 -6.5287 -6.5287 -6.5287 -6.4666 -6.4666 -6.4666 -6.4666 -6.3169 -6.3169 -6.3169 -6.3169 -6.2811 -6.2811 -6.2811 -6.2811 -6.2089 -6.2089 -6.2089 -6.2089 -6.1626 -6.1626 -6.1626 -6.1626 -5.7032 -5.7032 -5.7032 -5.7032 -1.8845 -1.8845 -1.8845 -1.8845 -1.8060 -1.8060 -1.8060 -1.8060 -1.2831 -1.2831 -1.2831 -1.2831 -0.0104 -0.0104 -0.0104 -0.0104 0.3125 0.3125 0.3125 0.3125 1.1164 1.1164 1.1164 1.1164 1.2994 1.2994 1.2994 1.2994 1.5298 1.5298 1.5298 1.5298 1.9368 1.9368 1.9368 1.9368 3.5358 3.5358 3.5358 3.5358 4.2167 4.2167 4.2167 4.2167 4.3055 4.3055 4.3055 4.3055 4.7390 4.7390 4.7390 4.7390 4.9350 4.9350 4.9350 4.9350 5.9978 5.9978 5.9978 5.9978 6.4215 6.4215 6.4215 6.4215 6.8641 6.8641 6.8641 6.8641 7.5125 7.5125 7.5125 7.5125 7.6727 7.6727 7.6727 7.6727 8.3786 8.3786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4429 0.1639 ( 16220 PWs) bands (ev): -22.5144 -22.5144 -22.5144 -22.5144 -22.3757 -22.3757 -22.3757 -22.3757 -22.3736 -22.3736 -22.3736 -22.3736 -7.2998 -7.2998 -7.2980 -7.2980 -7.1635 -7.1635 -7.1526 -7.1526 -7.1394 -7.1394 -7.1305 -7.1305 -6.5388 -6.5388 -6.5319 -6.5319 -6.4641 -6.4641 -6.4474 -6.4474 -6.3299 -6.3299 -6.3177 -6.3177 -6.2811 -6.2811 -6.2750 -6.2750 -6.2063 -6.2063 -6.2042 -6.2042 -6.1707 -6.1707 -6.1681 -6.1681 -5.7011 -5.7011 -5.6996 -5.6996 -1.8994 -1.8994 -1.8982 -1.8982 -1.7925 -1.7925 -1.7908 -1.7908 -1.2831 -1.2831 -1.2830 -1.2830 -0.0103 -0.0103 -0.0099 -0.0099 0.3120 0.3120 0.3138 0.3138 1.1156 1.1156 1.1164 1.1164 1.2996 1.2996 1.3028 1.3028 1.5214 1.5214 1.5226 1.5226 1.9372 1.9372 1.9374 1.9374 3.5314 3.5314 3.5325 3.5325 4.2416 4.2416 4.2441 4.2441 4.3783 4.3783 4.3800 4.3800 4.7187 4.7187 4.7209 4.7209 4.8874 4.8874 4.8876 4.8876 5.9036 5.9036 5.9126 5.9126 6.4700 6.4700 6.4703 6.4703 6.6278 6.6278 6.6380 6.6380 7.6868 7.6868 7.6898 7.6898 7.7925 7.7925 7.7936 7.7936 8.5074 8.5101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 16212 PWs) bands (ev): -22.5145 -22.5145 -22.5139 -22.5139 -22.3883 -22.3883 -22.3865 -22.3865 -22.3628 -22.3628 -22.3614 -22.3614 -7.2919 -7.2919 -7.2905 -7.2905 -7.1905 -7.1905 -7.1705 -7.1705 -7.1444 -7.1444 -7.0757 -7.0757 -6.5108 -6.5108 -6.5044 -6.5044 -6.4334 -6.4334 -6.3856 -6.3856 -6.3739 -6.3739 -6.3311 -6.3311 -6.2750 -6.2750 -6.2411 -6.2411 -6.2152 -6.2152 -6.2134 -6.2134 -6.1552 -6.1552 -6.1484 -6.1484 -5.7861 -5.7861 -5.6125 -5.6125 -2.1019 -2.1019 -2.0722 -2.0722 -1.9062 -1.9062 -1.8187 -1.8187 -1.7369 -1.7369 -1.6822 -1.6822 0.2112 0.2112 0.2387 0.2387 0.3386 0.3386 0.3584 0.3584 1.3287 1.3287 1.3828 1.3828 1.4138 1.4138 1.4724 1.4724 1.6620 1.6620 1.7099 1.7099 2.3436 2.3436 2.4171 2.4171 3.1521 3.1521 3.3002 3.3002 3.8166 3.8166 3.8806 3.8806 3.9874 3.9874 4.0816 4.0816 4.2842 4.2842 4.3772 4.3772 4.3856 4.3856 4.5627 4.5627 6.3233 6.3233 6.8793 6.8793 7.2316 7.2316 7.2934 7.2934 7.4399 7.4399 7.5418 7.5418 7.6582 7.6582 8.0785 8.0785 8.1597 8.1597 8.2122 8.2122 8.3130 8.3130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1639 ( 16241 PWs) bands (ev): -22.5144 -22.5144 -22.5140 -22.5140 -22.3879 -22.3879 -22.3870 -22.3870 -22.3624 -22.3624 -22.3617 -22.3617 -7.2924 -7.2924 -7.2906 -7.2906 -7.1871 -7.1871 -7.1782 -7.1782 -7.1238 -7.1238 -7.0909 -7.0909 -6.5131 -6.5131 -6.5046 -6.5046 -6.4259 -6.4259 -6.3907 -6.3907 -6.3638 -6.3638 -6.3404 -6.3404 -6.2796 -6.2796 -6.2591 -6.2591 -6.2125 -6.2125 -6.2100 -6.2100 -6.1516 -6.1516 -6.1460 -6.1460 -5.7377 -5.7377 -5.6518 -5.6518 -2.0948 -2.0948 -2.0800 -2.0800 -1.8839 -1.8839 -1.8402 -1.8402 -1.7236 -1.7236 -1.6962 -1.6962 0.2179 0.2179 0.2318 0.2318 0.3436 0.3436 0.3534 0.3534 1.3442 1.3442 1.3708 1.3708 1.4301 1.4301 1.4591 1.4591 1.6754 1.6754 1.6994 1.6994 2.3656 2.3656 2.4033 2.4033 3.1546 3.1546 3.2257 3.2257 3.8054 3.8054 3.8421 3.8421 4.0679 4.0679 4.1209 4.1209 4.3060 4.3060 4.3453 4.3453 4.4415 4.4415 4.5246 4.5246 6.3827 6.3827 6.6652 6.6652 7.2133 7.2133 7.3176 7.3176 7.3486 7.3486 7.4804 7.4804 7.8941 7.8941 8.0183 8.0183 8.0528 8.0528 8.1020 8.1020 8.5029 8.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2215-0.0000 ( 16210 PWs) bands (ev): -22.5143 -22.5143 -22.5139 -22.5139 -22.3846 -22.3846 -22.3829 -22.3829 -22.3665 -22.3665 -22.3651 -22.3651 -7.2942 -7.2942 -7.2918 -7.2918 -7.1837 -7.1837 -7.1740 -7.1740 -7.1397 -7.1397 -7.0983 -7.0983 -6.5229 -6.5229 -6.4923 -6.4923 -6.4488 -6.4488 -6.4059 -6.4059 -6.3666 -6.3666 -6.3156 -6.3156 -6.2936 -6.2936 -6.2525 -6.2525 -6.2268 -6.2268 -6.1978 -6.1978 -6.1579 -6.1579 -6.1479 -6.1479 -5.7228 -5.7228 -5.6122 -5.6122 -2.0851 -2.0851 -2.0539 -2.0539 -1.8825 -1.8825 -1.8366 -1.8366 -1.7932 -1.7932 -1.7722 -1.7722 0.1959 0.1959 0.2481 0.2481 0.3408 0.3408 0.3757 0.3757 1.3432 1.3432 1.3805 1.3805 1.4341 1.4341 1.5129 1.5129 1.7006 1.7006 1.7370 1.7370 2.4897 2.4897 2.5198 2.5198 3.3998 3.3998 3.5279 3.5279 3.8180 3.8180 3.9016 3.9016 3.9408 3.9408 4.0335 4.0335 4.1704 4.1704 4.2265 4.2265 4.4095 4.4095 4.4674 4.4674 6.5104 6.5104 6.8281 6.8281 7.0257 7.0257 7.2085 7.2085 7.3191 7.3191 7.4143 7.4143 7.5843 7.5843 7.7527 7.7527 8.1046 8.1046 8.1310 8.1310 8.5772 8.5772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2215 0.1639 ( 16210 PWs) bands (ev): -22.5142 -22.5142 -22.5140 -22.5140 -22.3842 -22.3842 -22.3833 -22.3833 -22.3661 -22.3661 -22.3654 -22.3654 -7.2946 -7.2946 -7.2923 -7.2923 -7.1844 -7.1844 -7.1695 -7.1695 -7.1328 -7.1328 -7.1076 -7.1076 -6.5172 -6.5172 -6.5007 -6.5007 -6.4495 -6.4495 -6.4099 -6.4099 -6.3507 -6.3507 -6.3244 -6.3244 -6.2971 -6.2971 -6.2618 -6.2618 -6.2169 -6.2169 -6.2005 -6.2005 -6.1558 -6.1558 -6.1482 -6.1482 -5.6935 -5.6935 -5.6380 -5.6380 -2.0780 -2.0780 -2.0572 -2.0572 -1.8718 -1.8718 -1.8470 -1.8470 -1.7941 -1.7941 -1.7753 -1.7753 0.1971 0.1971 0.2484 0.2484 0.3385 0.3385 0.3759 0.3759 1.3506 1.3506 1.3830 1.3830 1.4266 1.4266 1.5122 1.5122 1.7058 1.7058 1.7314 1.7314 2.4999 2.4999 2.5152 2.5152 3.4090 3.4090 3.4689 3.4689 3.8296 3.8296 3.8858 3.8858 3.9835 3.9835 4.0252 4.0252 4.2220 4.2220 4.2668 4.2668 4.3806 4.3806 4.4302 4.4302 6.4614 6.4614 6.6230 6.6230 7.1648 7.1648 7.2557 7.2557 7.3521 7.3521 7.4712 7.4712 7.5533 7.5533 7.6654 7.6654 8.1454 8.1454 8.3056 8.3056 8.4791 8.4792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4429 0.0000 ( 16244 PWs) bands (ev): -22.5140 -22.5140 -22.5140 -22.5140 -22.3756 -22.3756 -22.3756 -22.3756 -22.3740 -22.3740 -22.3740 -22.3740 -7.2948 -7.2948 -7.2948 -7.2948 -7.1710 -7.1710 -7.1710 -7.1710 -7.1346 -7.1346 -7.1346 -7.1346 -6.5068 -6.5068 -6.5068 -6.5068 -6.4491 -6.4491 -6.4491 -6.4491 -6.3369 -6.3369 -6.3369 -6.3369 -6.2815 -6.2815 -6.2815 -6.2815 -6.1940 -6.1940 -6.1940 -6.1940 -6.1619 -6.1619 -6.1619 -6.1619 -5.6399 -5.6399 -5.6399 -5.6399 -2.0518 -2.0518 -2.0518 -2.0518 -1.8750 -1.8750 -1.8750 -1.8750 -1.8330 -1.8330 -1.8330 -1.8330 0.2278 0.2278 0.2278 0.2278 0.3601 0.3601 0.3601 0.3601 1.3909 1.3909 1.3909 1.3909 1.4748 1.4748 1.4748 1.4748 1.7504 1.7504 1.7504 1.7504 2.6056 2.6056 2.6056 2.6056 3.6596 3.6596 3.6596 3.6596 3.8612 3.8612 3.8612 3.8612 3.9927 3.9927 3.9927 3.9927 4.2724 4.2724 4.2724 4.2724 4.4115 4.4115 4.4115 4.4115 6.3321 6.3321 6.3321 6.3321 6.7164 6.7164 6.7164 6.7164 7.2862 7.2862 7.2862 7.2862 7.6848 7.6848 7.6848 7.6848 8.2844 8.2844 8.2845 8.2845 8.4383 8.4383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4429 0.1639 ( 16206 PWs) bands (ev): -22.5140 -22.5140 -22.5140 -22.5140 -22.3757 -22.3757 -22.3757 -22.3757 -22.3739 -22.3739 -22.3739 -22.3739 -7.2964 -7.2964 -7.2946 -7.2946 -7.1703 -7.1703 -7.1615 -7.1615 -7.1419 -7.1419 -7.1352 -7.1352 -6.5094 -6.5094 -6.5047 -6.5047 -6.4546 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.0000 ( 16284 PWs) bands (ev): -22.5139 -22.5139 -22.5137 -22.5137 -22.3879 -22.3879 -22.3868 -22.3868 -22.3631 -22.3631 -22.3617 -22.3617 -7.2956 -7.2956 -7.2909 -7.2909 -7.1906 -7.1906 -7.1684 -7.1684 -7.1516 -7.1516 -7.0932 -7.0932 -6.5117 -6.5117 -6.5048 -6.5048 -6.4225 -6.4225 -6.4011 -6.4011 -6.3907 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.1639 ( 16248 PWs) bands (ev): -22.5138 -22.5138 -22.5137 -22.5137 -22.3876 -22.3876 -22.3871 -22.3871 -22.3627 -22.3627 -22.3620 -22.3620 -7.2944 -7.2944 -7.2917 -7.2917 -7.1885 -7.1885 -7.1799 -7.1799 -7.1310 -7.1310 -7.1047 -7.1047 -6.5103 -6.5103 -6.5049 -6.5049 -6.4275 -6.4275 -6.4076 -6.4076 -6.3687 -6.3687 -6.3344 -6.3344 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-6.2153 -6.2153 -6.1944 -6.1944 -6.1504 -6.1504 -6.1450 -6.1450 -5.5889 -5.5889 -5.5232 -5.5232 -2.6144 -2.6144 -2.5861 -2.5861 -1.9132 -1.9132 -1.9056 -1.9056 -1.8500 -1.8500 -1.8242 -1.8242 0.3772 0.3772 0.3867 0.3867 0.4346 0.4346 0.4749 0.4749 1.5901 1.5901 1.6214 1.6214 1.7064 1.7064 1.7384 1.7384 1.8139 1.8139 1.8212 1.8212 3.0479 3.0479 3.1255 3.1255 3.2373 3.2373 3.3117 3.3117 3.3933 3.3933 3.4225 3.4225 3.4684 3.4684 3.5245 3.5245 4.2807 4.2807 4.4047 4.4047 4.8242 4.8242 4.8794 4.8794 6.8113 6.8113 6.9821 6.9821 7.3105 7.3105 7.3782 7.3782 7.5190 7.5190 7.5497 7.5497 7.6013 7.6013 7.8026 7.8026 7.9643 7.9643 8.0717 8.0717 8.0955 8.0955 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 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-6.1889 -6.1498 -6.1498 -6.1413 -6.1413 -5.5725 -5.5725 -5.5383 -5.5383 -2.6065 -2.6065 -2.5921 -2.5921 -1.9105 -1.9105 -1.9059 -1.9059 -1.8454 -1.8454 -1.8325 -1.8325 0.3811 0.3811 0.3868 0.3868 0.4306 0.4306 0.4746 0.4746 1.5922 1.5922 1.6231 1.6231 1.7064 1.7064 1.7362 1.7362 1.8144 1.8144 1.8193 1.8193 3.0811 3.0811 3.1306 3.1306 3.1774 3.1774 3.2338 3.2338 3.3351 3.3351 3.3774 3.3774 3.6034 3.6034 3.6615 3.6615 4.2713 4.2713 4.3301 4.3301 4.8408 4.8408 4.8680 4.8680 6.8925 6.8925 6.9066 6.9066 7.1738 7.1738 7.4238 7.4238 7.5138 7.5138 7.5379 7.5379 7.7340 7.7340 7.8364 7.8364 7.9269 7.9269 7.9706 7.9706 8.1432 8.1432 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 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-6.1596 -5.5601 -5.5601 -5.5601 -5.5601 -2.5622 -2.5622 -2.5622 -2.5622 -1.9138 -1.9138 -1.9138 -1.9138 -1.8661 -1.8661 -1.8661 -1.8661 0.3888 0.3888 0.3888 0.3888 0.4685 0.4685 0.4685 0.4685 1.6252 1.6252 1.6252 1.6252 1.7413 1.7413 1.7413 1.7413 1.8210 1.8210 1.8210 1.8210 3.0413 3.0413 3.0413 3.0413 3.2842 3.2842 3.2842 3.2842 3.3640 3.3640 3.3640 3.3640 3.7855 3.7855 3.7855 3.7855 4.2688 4.2688 4.2688 4.2688 4.9517 4.9517 4.9517 4.9517 6.7805 6.7805 6.7805 6.7805 6.8638 6.8638 6.8638 6.8638 7.3116 7.3116 7.3116 7.3116 7.6331 7.6331 7.6331 7.6331 8.2340 8.2340 8.2341 8.2341 8.2830 8.2830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4429 0.1639 ( 16180 PWs) bands (ev): -22.5136 -22.5136 -22.5136 -22.5136 -22.3756 -22.3756 -22.3756 -22.3756 -22.3742 -22.3742 -22.3742 -22.3742 -7.2933 -7.2933 -7.2917 -7.2917 -7.1759 -7.1759 -7.1691 -7.1691 -7.1469 -7.1469 -7.1421 -7.1421 -6.4870 -6.4870 -6.4867 -6.4867 -6.4342 -6.4342 -6.4303 -6.4303 -6.3566 -6.3566 -6.3453 -6.3453 -6.2961 -6.2961 -6.2842 -6.2842 -6.1791 -6.1791 -6.1742 -6.1742 -6.1624 -6.1624 -6.1532 -6.1532 -5.5599 -5.5599 -5.5595 -5.5595 -2.5595 -2.5595 -2.5595 -2.5595 -1.9149 -1.9149 -1.9122 -1.9122 -1.8702 -1.8702 -1.8674 -1.8674 0.3900 0.3900 0.3918 0.3918 0.4639 0.4639 0.4664 0.4664 1.6259 1.6259 1.6261 1.6261 1.7377 1.7377 1.7377 1.7377 1.8200 1.8200 1.8204 1.8204 3.0429 3.0429 3.0483 3.0483 3.2663 3.2663 3.2676 3.2676 3.4240 3.4240 3.4367 3.4367 3.7789 3.7789 3.7797 3.7797 4.1871 4.1871 4.1966 4.1966 4.9519 4.9519 4.9522 4.9522 6.8072 6.8072 6.8127 6.8127 7.0096 7.0096 7.0302 7.0302 7.4404 7.4404 7.4939 7.4939 7.6009 7.6009 7.6028 7.6028 7.6335 7.6335 7.6542 7.6542 8.5722 8.5726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.5912 ev ! total energy = -619.93558256 Ry Harris-Foulkes estimate = -619.93558256 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.13976006 Ry hartree contribution = 121.23643480 Ry xc contribution = -232.62500547 Ry ewald contribution = -358.40725183 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb3Ge4Au.save init_run : 6.53s CPU 6.82s WALL ( 1 calls) electrons : 157.47s CPU 161.48s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 5.70s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 135.09s CPU 136.24s WALL ( 11 calls) sum_band : 19.56s CPU 21.06s WALL ( 11 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.21s CPU 0.21s WALL ( 11 calls) newd : 2.54s CPU 3.93s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 414 calls) cegterg : 130.61s CPU 131.59s WALL ( 198 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.18s WALL ( 198 calls) addusdens : 1.88s CPU 3.13s WALL ( 11 calls) Called by *egterg: h_psi : 78.41s CPU 79.43s WALL ( 916 calls) s_psi : 15.85s CPU 15.83s WALL ( 916 calls) g_psi : 0.15s CPU 0.13s WALL ( 700 calls) cdiaghg : 26.08s CPU 26.13s WALL ( 880 calls) cegterg:over : 5.55s CPU 5.63s WALL ( 700 calls) cegterg:upda : 4.03s CPU 4.08s WALL ( 700 calls) cegterg:last : 1.57s CPU 1.52s WALL ( 198 calls) cdiaghg:chol : 1.25s CPU 1.23s WALL ( 880 calls) cdiaghg:inve : 0.88s CPU 0.92s WALL ( 880 calls) cdiaghg:para : 1.89s CPU 1.89s WALL ( 1760 calls) Called by h_psi: h_psi:vloc : 63.53s CPU 64.49s WALL ( 916 calls) h_psi:vnl : 14.65s CPU 14.73s WALL ( 916 calls) add_vuspsi : 7.50s CPU 7.52s WALL ( 916 calls) General routines calbec : 9.68s CPU 9.73s WALL ( 1114 calls) fft : 0.58s CPU 0.63s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 69.59s CPU 70.98s WALL ( 339260 calls) interpolate : 0.18s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 41.84s CPU 42.70s WALL ( 339683 calls) PWSCF : 2m52.79s CPU 3m 2.65s WALL This run was terminated on: 20: 8:49 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=