Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:45:58 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 34 27 7 1950 1357 195 Max 35 28 8 1961 1380 204 Sum 2507 1995 549 140857 98485 14423 bravais-lattice index = 14 lattice parameter (alat) = 10.3557 a.u. unit-cell volume = 3111.3925 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 10.355698 celldm(2)= 1.529197 celldm(3)= 1.832117 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 1.529197 0.000000 ) a(3) = ( 0.000000 0.000000 1.832117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.653938 -0.000000 ) b(3) = ( 0.000000 0.000000 0.545817 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7645985 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9160584 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( -0.7645985 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9160584 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1819389), wk = 0.0333333 k( 3) = ( 0.0000000 0.1634845 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1634845 0.1819389), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3269690 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3269690 0.1819389), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1819389), wk = 0.0666667 k( 9) = ( 0.2000000 0.1634845 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.1634845 0.1819389), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3269690 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3269690 0.1819389), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1819389), wk = 0.0666667 k( 15) = ( 0.4000000 0.1634845 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.1634845 0.1819389), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3269690 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3269690 0.1819389), wk = 0.0666667 k( 19) = ( -0.2000000 0.1634845 0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.1634845 -0.1819389), wk = 0.0666667 k( 21) = ( -0.4000000 0.1634845 0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.1634845 -0.1819389), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( -0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 140857 G-vectors FFT dimensions: ( 45, 72, 90) Smooth grid: 98485 G-vectors FFT dimensions: ( 45, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 360, 116) NL pseudopotentials 0.92 Mb ( 180, 336) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1953) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 360, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.19 Mb ( 336, 2, 116) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 95.86088, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.5 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.43E-04, avg # of iterations = 3.9 total cpu time spent up to now is 33.9 secs total energy = -549.68431265 Ry Harris-Foulkes estimate = -550.06402579 Ry estimated scf accuracy < 0.62298572 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 6.0 total cpu time spent up to now is 49.8 secs total energy = -549.75293729 Ry Harris-Foulkes estimate = -550.14704806 Ry estimated scf accuracy < 0.86440355 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 3.2 total cpu time spent up to now is 61.6 secs total energy = -549.93531020 Ry Harris-Foulkes estimate = -549.93826502 Ry estimated scf accuracy < 0.01290930 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 9.2 total cpu time spent up to now is 81.5 secs total energy = -549.93771925 Ry Harris-Foulkes estimate = -549.93991359 Ry estimated scf accuracy < 0.00534681 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 2.1 total cpu time spent up to now is 92.5 secs total energy = -549.93872389 Ry Harris-Foulkes estimate = -549.93882652 Ry estimated scf accuracy < 0.00025668 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.6 total cpu time spent up to now is 105.9 secs total energy = -549.93879301 Ry Harris-Foulkes estimate = -549.93879695 Ry estimated scf accuracy < 0.00001531 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.5 secs total energy = -549.93879625 Ry Harris-Foulkes estimate = -549.93879670 Ry estimated scf accuracy < 0.00000293 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 130.9 secs total energy = -549.93879668 Ry Harris-Foulkes estimate = -549.93879679 Ry estimated scf accuracy < 0.00000066 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -549.93879675 Ry Harris-Foulkes estimate = -549.93879677 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 154.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12371 PWs) bands (ev): -20.7415 -20.7415 -20.7174 -20.7174 -20.7112 -20.7112 -20.6984 -20.6984 -20.3363 -20.3363 -20.3222 -20.3222 -20.2971 -20.2971 -20.2938 -20.2938 -7.4501 -7.4501 -7.4210 -7.4210 -7.4153 -7.4153 -7.3981 -7.3981 -7.1099 -7.1099 -7.0903 -7.0903 -7.0258 -7.0258 -6.8818 -6.8818 -5.6138 -5.6138 -5.4910 -5.4910 -5.4784 -5.4784 -5.4707 -5.4707 -5.4530 -5.4530 -5.4261 -5.4261 -5.3382 -5.3382 -5.3163 -5.3163 -5.1797 -5.1797 -5.0954 -5.0954 -4.9836 -4.9836 -4.9728 -4.9728 -4.9242 -4.9242 -4.9165 -4.9165 -4.8188 -4.8188 -4.7816 -4.7816 0.3850 0.3850 0.8408 0.8408 0.8735 0.8735 0.9214 0.9214 5.9454 5.9454 6.0821 6.0821 6.4232 6.4232 6.4854 6.4854 6.5807 6.5807 6.6339 6.6339 6.6690 6.6690 6.7274 6.7274 6.7792 6.7792 7.3158 7.3158 7.3736 7.3736 7.6182 7.6182 7.6450 7.6450 8.2157 8.2157 8.4020 8.4020 8.4078 8.4078 8.4184 8.4184 8.8432 8.8432 8.8838 8.8838 9.1788 9.1788 9.3348 9.3348 9.5287 9.5288 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 0.7337 0.7337 0.2772 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1819 ( 12301 PWs) bands (ev): -20.7366 -20.7366 -20.7256 -20.7256 -20.7059 -20.7059 -20.7006 -20.7006 -20.3329 -20.3329 -20.3258 -20.3258 -20.2960 -20.2960 -20.2944 -20.2944 -7.4480 -7.4480 -7.4332 -7.4332 -7.4090 -7.4090 -7.3973 -7.3973 -7.1099 -7.1099 -7.1011 -7.1011 -6.9809 -6.9809 -6.9119 -6.9119 -5.5971 -5.5971 -5.5439 -5.5439 -5.5015 -5.5015 -5.4875 -5.4875 -5.4006 -5.4006 -5.3863 -5.3863 -5.3582 -5.3582 -5.3131 -5.3131 -5.1444 -5.1444 -5.0934 -5.0934 -4.9915 -4.9915 -4.9850 -4.9850 -4.9402 -4.9402 -4.8771 -4.8771 -4.8461 -4.8461 -4.8027 -4.8027 0.5118 0.5118 0.7532 0.7532 0.8720 0.8720 0.8993 0.8993 5.9729 5.9729 6.1353 6.1353 6.2443 6.2443 6.4645 6.4645 6.5215 6.5215 6.5656 6.5656 6.6287 6.6287 6.6497 6.6497 7.0168 7.0168 7.2689 7.2689 7.4119 7.4119 7.5151 7.5151 7.9867 7.9867 8.2939 8.2939 8.3209 8.3209 8.4892 8.4892 8.6410 8.6410 8.6953 8.6953 8.7987 8.7987 8.9982 8.9982 9.1642 9.1642 9.4377 9.4378 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1635-0.0000 ( 12289 PWs) bands (ev): -20.7370 -20.7370 -20.7156 -20.7156 -20.7147 -20.7147 -20.7012 -20.7012 -20.3359 -20.3359 -20.3262 -20.3262 -20.2949 -20.2949 -20.2924 -20.2924 -7.4448 -7.4448 -7.4276 -7.4276 -7.4092 -7.4092 -7.4014 -7.4014 -7.1033 -7.1033 -7.0839 -7.0839 -7.0170 -7.0170 -6.9064 -6.9064 -5.5899 -5.5899 -5.5083 -5.5083 -5.4854 -5.4854 -5.4645 -5.4645 -5.4429 -5.4429 -5.4115 -5.4115 -5.3603 -5.3603 -5.3248 -5.3248 -5.1525 -5.1525 -5.1125 -5.1125 -5.0250 -5.0250 -4.9514 -4.9514 -4.9062 -4.9062 -4.8933 -4.8933 -4.8465 -4.8465 -4.7928 -4.7928 0.4729 0.4729 0.8042 0.8042 0.8787 0.8787 0.9217 0.9217 5.9168 5.9168 5.9973 5.9973 6.1574 6.1574 6.4822 6.4822 6.5216 6.5216 6.5566 6.5566 6.6817 6.6817 6.7122 6.7122 6.9012 6.9012 6.9929 6.9929 7.0729 7.0729 7.5529 7.5529 7.9007 7.9007 8.4060 8.4060 8.5186 8.5186 8.6615 8.6615 8.6786 8.6786 9.1018 9.1018 9.1252 9.1252 9.2359 9.2359 9.3117 9.3117 9.3529 9.3529 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1635 0.1819 ( 12297 PWs) bands (ev): -20.7328 -20.7328 -20.7234 -20.7234 -20.7089 -20.7089 -20.7036 -20.7036 -20.3334 -20.3334 -20.3285 -20.3285 -20.2943 -20.2943 -20.2930 -20.2930 -7.4450 -7.4450 -7.4352 -7.4352 -7.4067 -7.4067 -7.3995 -7.3995 -7.0987 -7.0987 -7.0834 -7.0834 -6.9908 -6.9908 -6.9336 -6.9336 -5.5818 -5.5818 -5.5452 -5.5452 -5.4984 -5.4984 -5.4814 -5.4814 -5.4076 -5.4076 -5.3824 -5.3824 -5.3548 -5.3548 -5.3219 -5.3219 -5.1379 -5.1379 -5.1106 -5.1106 -5.0251 -5.0251 -4.9571 -4.9571 -4.9305 -4.9305 -4.9100 -4.9100 -4.8302 -4.8302 -4.7997 -4.7997 0.5808 0.5808 0.7819 0.7819 0.8418 0.8418 0.8909 0.8909 5.8599 5.8599 5.9853 5.9853 6.0993 6.0993 6.1745 6.1745 6.5281 6.5281 6.6106 6.6106 6.6866 6.6866 6.8137 6.8137 6.9799 6.9799 7.1601 7.1601 7.3737 7.3737 7.3959 7.3959 8.0491 8.0491 8.4420 8.4420 8.4563 8.4563 8.4986 8.4986 8.7270 8.7270 8.9091 8.9091 9.0070 9.0070 9.1085 9.1085 9.2953 9.2953 9.4398 9.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3270 0.0000 ( 12320 PWs) bands (ev): -20.7263 -20.7263 -20.7263 -20.7263 -20.7080 -20.7080 -20.7080 -20.7080 -20.3326 -20.3326 -20.3326 -20.3326 -20.2920 -20.2920 -20.2920 -20.2920 -7.4353 -7.4353 -7.4353 -7.4353 -7.4053 -7.4053 -7.4053 -7.4053 -7.0908 -7.0908 -7.0908 -7.0908 -6.9660 -6.9660 -6.9660 -6.9660 -5.5346 -5.5346 -5.5346 -5.5346 -5.4938 -5.4938 -5.4938 -5.4938 -5.4077 -5.4077 -5.4077 -5.4077 -5.3581 -5.3581 -5.3581 -5.3581 -5.1282 -5.1282 -5.1282 -5.1282 -4.9845 -4.9845 -4.9845 -4.9845 -4.9150 -4.9150 -4.9150 -4.9150 -4.8158 -4.8158 -4.8158 -4.8158 0.6595 0.6595 0.6595 0.6595 0.9079 0.9079 0.9079 0.9079 5.9145 5.9145 5.9145 5.9145 6.0835 6.0835 6.0835 6.0835 6.5764 6.5764 6.5764 6.5764 6.6404 6.6404 6.6404 6.6404 6.9568 6.9568 6.9568 6.9568 7.2501 7.2501 7.2501 7.2501 8.1636 8.1636 8.1636 8.1636 8.6880 8.6880 8.6880 8.6880 8.9789 8.9789 8.9789 8.9789 9.1502 9.1502 9.1502 9.1502 9.4050 9.4050 9.4050 9.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3270 0.1819 ( 12272 PWs) bands (ev): -20.7246 -20.7246 -20.7246 -20.7246 -20.7098 -20.7098 -20.7098 -20.7098 -20.3324 -20.3324 -20.3324 -20.3324 -20.2922 -20.2922 -20.2922 -20.2922 -7.4393 -7.4393 -7.4393 -7.4393 -7.4033 -7.4033 -7.4033 -7.4033 -7.0745 -7.0745 -7.0745 -7.0745 -6.9799 -6.9799 -6.9799 -6.9799 -5.5491 -5.5491 -5.5491 -5.5491 -5.5024 -5.5024 -5.5024 -5.5024 -5.3774 -5.3774 -5.3774 -5.3774 -5.3484 -5.3484 -5.3484 -5.3484 -5.1348 -5.1348 -5.1348 -5.1348 -5.0034 -5.0034 -5.0034 -5.0034 -4.9142 -4.9142 -4.9142 -4.9142 -4.8107 -4.8107 -4.8107 -4.8107 0.7236 0.7236 0.7236 0.7236 0.8539 0.8539 0.8539 0.8539 5.8342 5.8342 5.8342 5.8342 5.9341 5.9341 5.9341 5.9341 6.6757 6.6757 6.6757 6.6757 6.7813 6.7813 6.7813 6.7813 7.0800 7.0800 7.0800 7.0800 7.1436 7.1436 7.1436 7.1436 8.4327 8.4327 8.4327 8.4327 8.7625 8.7625 8.7625 8.7625 8.8891 8.8891 8.8891 8.8891 9.0786 9.0786 9.0786 9.0787 9.1576 9.1576 9.1576 9.1576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12302 PWs) bands (ev): -20.7360 -20.7360 -20.7165 -20.7165 -20.7095 -20.7095 -20.6992 -20.6992 -20.3322 -20.3322 -20.3223 -20.3223 -20.3004 -20.3004 -20.2994 -20.2994 -7.4502 -7.4502 -7.4162 -7.4162 -7.4109 -7.4109 -7.4026 -7.4026 -7.1107 -7.1107 -7.1054 -7.1054 -7.0479 -7.0479 -6.9205 -6.9205 -5.6084 -5.6084 -5.5275 -5.5275 -5.5092 -5.5092 -5.4681 -5.4681 -5.4434 -5.4434 -5.4094 -5.4094 -5.3551 -5.3551 -5.3300 -5.3300 -5.1443 -5.1443 -5.0466 -5.0466 -4.9937 -4.9937 -4.9807 -4.9807 -4.9017 -4.9017 -4.8918 -4.8918 -4.8494 -4.8494 -4.8256 -4.8256 0.5276 0.5276 0.8400 0.8400 0.8831 0.8831 0.9142 0.9142 6.0628 6.0628 6.1545 6.1545 6.2863 6.2863 6.4941 6.4941 6.6141 6.6141 6.6967 6.6967 6.7980 6.7980 6.9025 6.9025 6.9864 6.9864 7.1971 7.1971 7.2451 7.2451 7.2599 7.2599 8.1323 8.1323 8.3429 8.3429 8.3788 8.3788 8.5488 8.5488 8.5593 8.5593 8.7493 8.7493 9.0738 9.0738 9.0844 9.0844 9.2324 9.2324 9.4031 9.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1819 ( 12294 PWs) bands (ev): -20.7320 -20.7320 -20.7230 -20.7230 -20.7055 -20.7055 -20.7010 -20.7010 -20.3297 -20.3297 -20.3248 -20.3248 -20.3000 -20.3000 -20.2996 -20.2996 -7.4458 -7.4458 -7.4294 -7.4294 -7.4112 -7.4112 -7.3949 -7.3949 -7.1194 -7.1194 -7.1055 -7.1055 -7.0097 -7.0097 -6.9477 -6.9477 -5.6106 -5.6106 -5.5505 -5.5505 -5.5070 -5.5070 -5.4913 -5.4913 -5.4016 -5.4016 -5.3826 -5.3826 -5.3542 -5.3542 -5.3374 -5.3374 -5.1257 -5.1257 -5.0675 -5.0675 -4.9936 -4.9936 -4.9776 -4.9776 -4.9399 -4.9399 -4.8912 -4.8912 -4.8436 -4.8436 -4.8172 -4.8172 0.6213 0.6213 0.7951 0.7951 0.8675 0.8675 0.9008 0.9008 5.9506 5.9506 6.0880 6.0880 6.3872 6.3872 6.5446 6.5446 6.6746 6.6746 6.6887 6.6887 6.8255 6.8255 6.8975 6.8975 7.0066 7.0066 7.0730 7.0730 7.1152 7.1152 7.2817 7.2817 8.2572 8.2572 8.2782 8.2782 8.4205 8.4205 8.4898 8.4898 8.6471 8.6471 8.6996 8.6996 8.8110 8.8110 8.9440 8.9440 9.4225 9.4225 9.5136 9.5136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1635-0.0000 ( 12297 PWs) bands (ev): -20.7321 -20.7321 -20.7140 -20.7140 -20.7134 -20.7134 -20.7017 -20.7017 -20.3321 -20.3321 -20.3253 -20.3253 -20.2989 -20.2989 -20.2980 -20.2980 -7.4458 -7.4458 -7.4193 -7.4193 -7.4087 -7.4087 -7.4039 -7.4039 -7.1078 -7.1078 -7.0985 -7.0985 -7.0403 -7.0403 -6.9431 -6.9431 -5.5914 -5.5914 -5.5281 -5.5281 -5.4964 -5.4964 -5.4660 -5.4660 -5.4304 -5.4304 -5.4153 -5.4153 -5.3670 -5.3670 -5.3316 -5.3316 -5.1446 -5.1446 -5.0847 -5.0847 -5.0068 -5.0068 -4.9661 -4.9661 -4.9282 -4.9282 -4.8787 -4.8787 -4.8466 -4.8466 -4.8050 -4.8050 0.5887 0.5887 0.8115 0.8115 0.8866 0.8866 0.9212 0.9212 5.9647 5.9647 6.0099 6.0099 6.1988 6.1988 6.3449 6.3449 6.6761 6.6761 6.7605 6.7605 6.7890 6.7890 6.8914 6.8914 6.9389 6.9389 6.9414 6.9414 7.2387 7.2387 7.2569 7.2569 8.2520 8.2520 8.4782 8.4782 8.5370 8.5370 8.6516 8.6516 8.7103 8.7103 8.8696 8.8696 8.9816 8.9816 9.2265 9.2265 9.3033 9.3033 9.3674 9.3674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1635 0.1819 ( 12302 PWs) bands (ev): -20.7286 -20.7286 -20.7208 -20.7208 -20.7082 -20.7082 -20.7037 -20.7037 -20.3303 -20.3303 -20.3269 -20.3269 -20.2987 -20.2987 -20.2982 -20.2982 -7.4432 -7.4432 -7.4306 -7.4306 -7.4083 -7.4083 -7.3965 -7.3965 -7.1083 -7.1083 -7.0947 -7.0947 -7.0176 -7.0176 -6.9673 -6.9673 -5.5988 -5.5988 -5.5522 -5.5522 -5.4883 -5.4883 -5.4698 -5.4698 -5.4169 -5.4169 -5.3820 -5.3820 -5.3653 -5.3653 -5.3338 -5.3338 -5.1372 -5.1372 -5.0953 -5.0953 -5.0131 -5.0131 -4.9939 -4.9939 -4.9219 -4.9219 -4.8842 -4.8842 -4.8317 -4.8317 -4.8079 -4.8079 0.6688 0.6688 0.8109 0.8109 0.8512 0.8512 0.8962 0.8962 5.9099 5.9099 6.0551 6.0551 6.1226 6.1226 6.3151 6.3151 6.5796 6.5796 6.7103 6.7103 6.8580 6.8580 6.8986 6.8986 6.9900 6.9900 7.0508 7.0508 7.1786 7.1786 7.3547 7.3547 8.2349 8.2349 8.4174 8.4174 8.4903 8.4903 8.5651 8.5651 8.6913 8.6913 8.7883 8.7883 8.9526 8.9526 9.1151 9.1151 9.3220 9.3220 9.5738 9.5739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3270 0.0000 ( 12294 PWs) bands (ev): -20.7228 -20.7228 -20.7228 -20.7228 -20.7079 -20.7079 -20.7079 -20.7079 -20.3300 -20.3300 -20.3300 -20.3300 -20.2971 -20.2971 -20.2971 -20.2971 -7.4395 -7.4395 -7.4242 -7.4242 -7.4065 -7.4065 -7.4053 -7.4053 -7.1051 -7.1051 -7.0964 -7.0964 -7.0009 -7.0009 -6.9923 -6.9923 -5.5629 -5.5629 -5.5402 -5.5402 -5.4771 -5.4771 -5.4635 -5.4635 -5.4497 -5.4497 -5.3839 -5.3839 -5.3682 -5.3682 -5.3554 -5.3554 -5.1319 -5.1319 -5.1176 -5.1176 -5.0369 -5.0369 -4.9814 -4.9814 -4.9084 -4.9084 -4.8841 -4.8841 -4.8199 -4.8199 -4.8076 -4.8076 0.7142 0.7142 0.7174 0.7174 0.8923 0.8923 0.9277 0.9277 5.8672 5.8672 5.8702 5.8702 6.1808 6.1808 6.1839 6.1839 6.7316 6.7316 6.7398 6.7398 6.7515 6.7515 6.7825 6.7825 7.0204 7.0204 7.0499 7.0499 7.1194 7.1194 7.1475 7.1475 8.4568 8.4568 8.4640 8.4640 8.6644 8.6644 8.6732 8.6732 8.7625 8.7625 8.7667 8.7667 9.1377 9.1377 9.1579 9.1579 9.3457 9.3457 9.4017 9.4017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3270 0.1819 ( 12300 PWs) bands (ev): -20.7214 -20.7214 -20.7214 -20.7214 -20.7093 -20.7093 -20.7093 -20.7093 -20.3299 -20.3299 -20.3299 -20.3299 -20.2972 -20.2972 -20.2972 -20.2972 -7.4396 -7.4396 -7.4331 -7.4331 -7.4025 -7.4025 -7.4008 -7.4008 -7.0910 -7.0910 -7.0868 -7.0868 -7.0101 -7.0101 -7.0056 -7.0056 -5.5762 -5.5762 -5.5643 -5.5643 -5.4567 -5.4567 -5.4540 -5.4540 -5.4273 -5.4273 -5.4000 -5.4000 -5.3532 -5.3532 -5.3458 -5.3458 -5.1406 -5.1406 -5.1275 -5.1275 -5.0353 -5.0353 -5.0099 -5.0099 -4.8973 -4.8973 -4.8820 -4.8820 -4.8137 -4.8137 -4.8094 -4.8094 0.7626 0.7626 0.7679 0.7679 0.8574 0.8574 0.8821 0.8821 5.8906 5.8906 5.9032 5.9032 6.0659 6.0659 6.0846 6.0846 6.6778 6.6778 6.7029 6.7029 6.7575 6.7575 6.7719 6.7719 7.0981 7.0981 7.1093 7.1093 7.1977 7.1977 7.2020 7.2020 8.5014 8.5014 8.5083 8.5083 8.6133 8.6133 8.6237 8.6237 8.8114 8.8114 8.8286 8.8286 8.9587 8.9587 8.9672 8.9672 9.4316 9.4316 9.4503 9.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12320 PWs) bands (ev): -20.7247 -20.7247 -20.7173 -20.7173 -20.7057 -20.7057 -20.7018 -20.7018 -20.3217 -20.3217 -20.3199 -20.3199 -20.3112 -20.3112 -20.3095 -20.3095 -7.4481 -7.4481 -7.4347 -7.4347 -7.3987 -7.3987 -7.3887 -7.3887 -7.1194 -7.1194 -7.1007 -7.1007 -7.0813 -7.0813 -7.0102 -7.0102 -5.5868 -5.5868 -5.5634 -5.5634 -5.5433 -5.5433 -5.5000 -5.5000 -5.4376 -5.4376 -5.3951 -5.3951 -5.3348 -5.3348 -5.3176 -5.3176 -5.1158 -5.1158 -5.0515 -5.0515 -5.0258 -5.0258 -4.9680 -4.9680 -4.9167 -4.9167 -4.8861 -4.8861 -4.8564 -4.8564 -4.8216 -4.8216 0.7853 0.7853 0.8341 0.8341 0.8557 0.8557 0.9224 0.9224 6.0150 6.0150 6.2508 6.2508 6.2776 6.2776 6.5554 6.5554 6.6163 6.6163 6.8418 6.8418 6.9382 6.9382 6.9708 6.9708 7.2325 7.2325 7.2400 7.2400 7.3031 7.3031 7.5493 7.5493 8.1817 8.1817 8.4335 8.4335 8.4563 8.4563 8.5677 8.5677 8.5956 8.5956 8.8711 8.8711 8.9094 8.9094 9.1212 9.1212 9.2723 9.2723 9.4272 9.4275 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1819 ( 12319 PWs) bands (ev): -20.7230 -20.7230 -20.7194 -20.7194 -20.7045 -20.7045 -20.7026 -20.7026 -20.3213 -20.3213 -20.3204 -20.3204 -20.3107 -20.3107 -20.3099 -20.3099 -7.4458 -7.4458 -7.4394 -7.4394 -7.3958 -7.3958 -7.3869 -7.3869 -7.1190 -7.1190 -7.1056 -7.1056 -7.0616 -7.0616 -7.0268 -7.0268 -5.6138 -5.6138 -5.5869 -5.5869 -5.5066 -5.5066 -5.4795 -5.4795 -5.4102 -5.4102 -5.3886 -5.3886 -5.3393 -5.3393 -5.3201 -5.3201 -5.1425 -5.1425 -5.1065 -5.1065 -5.0290 -5.0290 -4.9521 -4.9521 -4.8904 -4.8904 -4.8791 -4.8791 -4.8591 -4.8591 -4.8215 -4.8215 0.8133 0.8133 0.8418 0.8418 0.8638 0.8638 0.9038 0.9038 5.9314 5.9314 5.9529 5.9529 6.5172 6.5172 6.6251 6.6251 6.7944 6.7944 6.8228 6.8228 6.9021 6.9021 6.9437 6.9437 7.1837 7.1837 7.2718 7.2718 7.3728 7.3728 7.4116 7.4116 8.1246 8.1246 8.2426 8.2426 8.2697 8.2697 8.4280 8.4280 8.8809 8.8809 8.9780 8.9780 9.0546 9.0546 9.1191 9.1191 9.5206 9.5206 9.5965 9.5965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1635-0.0000 ( 12332 PWs) bands (ev): -20.7219 -20.7219 -20.7150 -20.7150 -20.7085 -20.7085 -20.7040 -20.7040 -20.3219 -20.3219 -20.3208 -20.3208 -20.3103 -20.3103 -20.3092 -20.3092 -7.4413 -7.4413 -7.4273 -7.4273 -7.4026 -7.4026 -7.3955 -7.3955 -7.1145 -7.1145 -7.0977 -7.0977 -7.0828 -7.0828 -7.0257 -7.0257 -5.5693 -5.5693 -5.5422 -5.5422 -5.5199 -5.5199 -5.4751 -5.4751 -5.4582 -5.4582 -5.4168 -5.4168 -5.3582 -5.3582 -5.3251 -5.3251 -5.1144 -5.1144 -5.0806 -5.0806 -5.0368 -5.0368 -4.9712 -4.9712 -4.9106 -4.9106 -4.8673 -4.8673 -4.8570 -4.8570 -4.8120 -4.8120 0.7978 0.7978 0.8349 0.8349 0.8633 0.8633 0.9192 0.9192 5.8756 5.8756 6.1824 6.1824 6.2544 6.2544 6.2883 6.2883 6.8304 6.8304 6.8982 6.8982 6.9128 6.9128 7.0662 7.0662 7.0830 7.0830 7.2057 7.2057 7.2724 7.2724 7.3568 7.3568 8.3794 8.3794 8.5096 8.5096 8.5897 8.5897 8.6897 8.6897 8.8122 8.8122 8.8907 8.8907 8.9197 8.9197 9.0405 9.0405 9.3629 9.3629 9.4265 9.4266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1635 0.1819 ( 12325 PWs) bands (ev): -20.7204 -20.7204 -20.7171 -20.7171 -20.7070 -20.7070 -20.7049 -20.7049 -20.3217 -20.3217 -20.3211 -20.3211 -20.3100 -20.3100 -20.3095 -20.3095 -7.4384 -7.4384 -7.4316 -7.4316 -7.4006 -7.4006 -7.3927 -7.3927 -7.1129 -7.1129 -7.1022 -7.1022 -7.0681 -7.0681 -7.0400 -7.0400 -5.5904 -5.5904 -5.5643 -5.5643 -5.4880 -5.4880 -5.4668 -5.4668 -5.4294 -5.4294 -5.4093 -5.4093 -5.3589 -5.3589 -5.3354 -5.3354 -5.1399 -5.1399 -5.1019 -5.1019 -5.0463 -5.0463 -4.9725 -4.9725 -4.8886 -4.8886 -4.8671 -4.8671 -4.8474 -4.8474 -4.8128 -4.8128 0.8239 0.8239 0.8469 0.8469 0.8654 0.8654 0.9006 0.9006 5.8772 5.8772 6.0085 6.0085 6.2412 6.2412 6.3898 6.3898 6.8167 6.8167 6.8918 6.8918 6.9878 6.9878 7.0527 7.0527 7.1320 7.1320 7.2036 7.2036 7.2372 7.2372 7.3442 7.3442 8.3723 8.3723 8.4049 8.4049 8.4306 8.4306 8.5870 8.5870 8.8156 8.8156 8.8506 8.8506 9.0971 9.0971 9.1692 9.1692 9.4142 9.4142 9.4916 9.4916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3270-0.0000 ( 12330 PWs) bands (ev): -20.7152 -20.7152 -20.7152 -20.7152 -20.7095 -20.7095 -20.7095 -20.7095 -20.3219 -20.3219 -20.3219 -20.3219 -20.3093 -20.3093 -20.3093 -20.3093 -7.4310 -7.4310 -7.4148 -7.4148 -7.4123 -7.4123 -7.4050 -7.4050 -7.1108 -7.1108 -7.0964 -7.0964 -7.0686 -7.0686 -7.0541 -7.0541 -5.5299 -5.5299 -5.5207 -5.5207 -5.5016 -5.5016 -5.4760 -5.4760 -5.4665 -5.4665 -5.3970 -5.3970 -5.3948 -5.3948 -5.3698 -5.3698 -5.1170 -5.1170 -5.0882 -5.0882 -5.0541 -5.0541 -4.9759 -4.9759 -4.8971 -4.8971 -4.8704 -4.8704 -4.8483 -4.8483 -4.8020 -4.8020 0.8123 0.8123 0.8340 0.8340 0.8725 0.8725 0.9140 0.9140 5.8840 5.8840 5.8959 5.8959 6.2381 6.2381 6.2630 6.2630 6.8180 6.8180 6.8463 6.8463 6.9818 6.9818 7.0193 7.0193 7.1086 7.1086 7.1585 7.1585 7.2714 7.2714 7.2779 7.2779 8.6737 8.6737 8.6884 8.6884 8.7593 8.7593 8.7821 8.7821 8.8475 8.8475 8.8481 8.8481 8.9993 8.9993 9.0053 9.0053 9.2244 9.2244 9.2630 9.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3270 0.1819 ( 12316 PWs) bands (ev): -20.7147 -20.7147 -20.7147 -20.7147 -20.7100 -20.7100 -20.7100 -20.7100 -20.3219 -20.3219 -20.3219 -20.3219 -20.3093 -20.3093 -20.3093 -20.3093 -7.4279 -7.4279 -7.4195 -7.4195 -7.4086 -7.4086 -7.4027 -7.4027 -7.1042 -7.1042 -7.0971 -7.0971 -7.0698 -7.0698 -7.0625 -7.0625 -5.5456 -5.5456 -5.5416 -5.5416 -5.4811 -5.4811 -5.4572 -5.4572 -5.4531 -5.4531 -5.4103 -5.4103 -5.3796 -5.3796 -5.3738 -5.3738 -5.1244 -5.1244 -5.1096 -5.1096 -5.0473 -5.0473 -5.0098 -5.0098 -4.8742 -4.8742 -4.8584 -4.8584 -4.8344 -4.8344 -4.8122 -4.8122 0.8392 0.8392 0.8462 0.8462 0.8705 0.8705 0.8951 0.8951 5.9421 5.9421 5.9464 5.9464 6.1415 6.1415 6.1573 6.1573 6.8133 6.8133 6.8423 6.8423 6.9885 6.9885 7.0046 7.0046 7.1879 7.1879 7.1927 7.1927 7.2400 7.2400 7.2540 7.2540 8.6067 8.6067 8.6174 8.6174 8.6983 8.6983 8.7087 8.7087 8.8352 8.8352 8.8439 8.8439 9.0134 9.0134 9.0161 9.0161 9.3816 9.3816 9.3997 9.3997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1635 0.0000 ( 12297 PWs) bands (ev): -20.7321 -20.7321 -20.7140 -20.7140 -20.7134 -20.7134 -20.7017 -20.7017 -20.3321 -20.3321 -20.3253 -20.3253 -20.2989 -20.2989 -20.2980 -20.2980 -7.4458 -7.4458 -7.4193 -7.4193 -7.4087 -7.4087 -7.4039 -7.4039 -7.1078 -7.1078 -7.0985 -7.0985 -7.0403 -7.0403 -6.9431 -6.9431 -5.5914 -5.5914 -5.5281 -5.5281 -5.4964 -5.4964 -5.4660 -5.4660 -5.4304 -5.4304 -5.4153 -5.4153 -5.3670 -5.3670 -5.3316 -5.3316 -5.1446 -5.1446 -5.0847 -5.0847 -5.0068 -5.0068 -4.9661 -4.9661 -4.9282 -4.9282 -4.8787 -4.8787 -4.8466 -4.8466 -4.8050 -4.8050 0.5887 0.5887 0.8115 0.8115 0.8866 0.8866 0.9212 0.9212 5.9647 5.9647 6.0099 6.0099 6.1988 6.1988 6.3449 6.3449 6.6761 6.6761 6.7605 6.7605 6.7890 6.7890 6.8914 6.8914 6.9389 6.9389 6.9414 6.9414 7.2387 7.2387 7.2569 7.2569 8.2520 8.2520 8.4782 8.4782 8.5370 8.5370 8.6516 8.6516 8.7103 8.7103 8.8696 8.8696 8.9816 8.9816 9.2265 9.2265 9.3033 9.3033 9.3674 9.3675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1635-0.1819 ( 12302 PWs) bands (ev): -20.7286 -20.7286 -20.7208 -20.7208 -20.7082 -20.7082 -20.7037 -20.7037 -20.3303 -20.3303 -20.3269 -20.3269 -20.2987 -20.2987 -20.2982 -20.2982 -7.4432 -7.4432 -7.4306 -7.4306 -7.4083 -7.4083 -7.3965 -7.3965 -7.1083 -7.1083 -7.0947 -7.0947 -7.0176 -7.0176 -6.9673 -6.9673 -5.5988 -5.5988 -5.5522 -5.5522 -5.4883 -5.4883 -5.4698 -5.4698 -5.4169 -5.4169 -5.3820 -5.3820 -5.3653 -5.3653 -5.3338 -5.3338 -5.1372 -5.1372 -5.0953 -5.0953 -5.0131 -5.0131 -4.9939 -4.9939 -4.9219 -4.9219 -4.8842 -4.8842 -4.8317 -4.8317 -4.8079 -4.8079 0.6688 0.6688 0.8109 0.8109 0.8512 0.8512 0.8962 0.8962 5.9099 5.9099 6.0551 6.0551 6.1226 6.1226 6.3151 6.3151 6.5796 6.5796 6.7103 6.7103 6.8580 6.8580 6.8986 6.8986 6.9900 6.9900 7.0508 7.0508 7.1786 7.1786 7.3547 7.3547 8.2349 8.2349 8.4174 8.4174 8.4903 8.4903 8.5651 8.5651 8.6913 8.6913 8.7883 8.7883 8.9526 8.9526 9.1151 9.1151 9.3220 9.3221 9.5739 9.5741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1635 0.0000 ( 12332 PWs) bands (ev): -20.7219 -20.7219 -20.7150 -20.7150 -20.7085 -20.7085 -20.7040 -20.7040 -20.3219 -20.3219 -20.3208 -20.3208 -20.3103 -20.3103 -20.3092 -20.3092 -7.4413 -7.4413 -7.4273 -7.4273 -7.4026 -7.4026 -7.3955 -7.3955 -7.1145 -7.1145 -7.0977 -7.0977 -7.0828 -7.0828 -7.0257 -7.0257 -5.5693 -5.5693 -5.5422 -5.5422 -5.5199 -5.5199 -5.4751 -5.4751 -5.4582 -5.4582 -5.4168 -5.4168 -5.3582 -5.3582 -5.3251 -5.3251 -5.1144 -5.1144 -5.0806 -5.0806 -5.0368 -5.0368 -4.9712 -4.9712 -4.9106 -4.9106 -4.8673 -4.8673 -4.8570 -4.8570 -4.8120 -4.8120 0.7978 0.7978 0.8349 0.8349 0.8633 0.8633 0.9192 0.9192 5.8756 5.8756 6.1824 6.1824 6.2544 6.2544 6.2883 6.2883 6.8304 6.8304 6.8982 6.8982 6.9128 6.9128 7.0662 7.0662 7.0830 7.0830 7.2057 7.2057 7.2724 7.2724 7.3568 7.3568 8.3794 8.3794 8.5096 8.5096 8.5897 8.5897 8.6897 8.6897 8.8122 8.8122 8.8907 8.8907 8.9197 8.9197 9.0405 9.0405 9.3629 9.3629 9.4265 9.4265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1635-0.1819 ( 12325 PWs) bands (ev): -20.7204 -20.7204 -20.7171 -20.7171 -20.7070 -20.7070 -20.7049 -20.7049 -20.3217 -20.3217 -20.3211 -20.3211 -20.3100 -20.3100 -20.3095 -20.3095 -7.4384 -7.4384 -7.4316 -7.4316 -7.4006 -7.4006 -7.3927 -7.3927 -7.1129 -7.1129 -7.1022 -7.1022 -7.0681 -7.0681 -7.0400 -7.0400 -5.5904 -5.5904 -5.5643 -5.5643 -5.4880 -5.4880 -5.4668 -5.4668 -5.4294 -5.4294 -5.4093 -5.4093 -5.3589 -5.3589 -5.3354 -5.3354 -5.1399 -5.1399 -5.1019 -5.1019 -5.0463 -5.0463 -4.9725 -4.9725 -4.8886 -4.8886 -4.8671 -4.8671 -4.8474 -4.8474 -4.8128 -4.8128 0.8239 0.8239 0.8469 0.8469 0.8654 0.8654 0.9006 0.9006 5.8772 5.8772 6.0085 6.0085 6.2412 6.2412 6.3898 6.3898 6.8167 6.8167 6.8918 6.8918 6.9878 6.9878 7.0527 7.0527 7.1320 7.1320 7.2036 7.2036 7.2372 7.2372 7.3442 7.3442 8.3723 8.3723 8.4049 8.4049 8.4306 8.4306 8.5870 8.5870 8.8156 8.8156 8.8506 8.8506 9.0971 9.0971 9.1692 9.1692 9.4142 9.4142 9.4916 9.4916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6320 ev ! total energy = -549.93879676 Ry Harris-Foulkes estimate = -549.93879677 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.24002503 Ry hartree contribution = 57.19814391 Ry xc contribution = -188.92433238 Ry ewald contribution = -371.97254171 Ry smearing contrib. (-TS) = -0.00004155 Ry convergence has been achieved in 10 iterations Writing output data file Ba2Ge.save init_run : 3.70s CPU 3.89s WALL ( 1 calls) electrons : 146.50s CPU 148.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 127.74s CPU 129.10s WALL ( 11 calls) sum_band : 17.42s CPU 17.64s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 1.27s CPU 1.28s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.24s WALL ( 506 calls) cegterg : 123.61s CPU 124.77s WALL ( 242 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.54s WALL ( 242 calls) addusdens : 0.36s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 75.99s CPU 76.96s WALL ( 1277 calls) s_psi : 7.69s CPU 7.75s WALL ( 1277 calls) g_psi : 0.05s CPU 0.10s WALL ( 1013 calls) cdiaghg : 30.51s CPU 30.54s WALL ( 1233 calls) cegterg:over : 4.88s CPU 4.79s WALL ( 1013 calls) cegterg:upda : 3.41s CPU 3.57s WALL ( 1013 calls) cegterg:last : 1.23s CPU 1.25s WALL ( 242 calls) cdiaghg:chol : 1.24s CPU 1.40s WALL ( 1233 calls) cdiaghg:inve : 1.04s CPU 1.03s WALL ( 1233 calls) cdiaghg:para : 2.28s CPU 2.10s WALL ( 2466 calls) Called by h_psi: h_psi:vloc : 63.46s CPU 64.47s WALL ( 1277 calls) h_psi:vnl : 12.34s CPU 12.34s WALL ( 1277 calls) add_vuspsi : 6.38s CPU 6.49s WALL ( 1277 calls) General routines calbec : 8.12s CPU 8.01s WALL ( 1519 calls) fft : 0.19s CPU 0.18s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 72.30s CPU 73.51s WALL ( 354608 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 40.70s CPU 41.29s WALL ( 355031 calls) PWSCF : 2m37.51s CPU 2m45.09s WALL This run was terminated on: 21:48:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=