Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:10:47 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 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 53 52 14 2984 2925 423 Max 54 53 15 2992 2941 431 Sum 3855 3815 1047 215081 211075 30715 bravais-lattice index = 14 lattice parameter (alat) = 11.7994 a.u. unit-cell volume = 2183.5425 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.799449 celldm(2)= 1.074471 celldm(3)= 1.440903 celldm(4)= 0.512792 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 1.074471 0.000000 ) a(3) = ( 0.000000 0.738884 1.237034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.930690 -0.555904 ) b(3) = ( 0.000000 0.000000 0.808385 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3694420 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6185169 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.3694420 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6185169 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2694618), wk = 0.0416667 k( 3) = ( 0.0000000 0.2326725 -0.1389760), wk = 0.0416667 k( 4) = ( 0.0000000 0.2326725 0.1304858), wk = 0.0416667 k( 5) = ( 0.0000000 0.2326725 -0.4084378), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4653451 0.2779520), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4653451 0.5474138), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2694618), wk = 0.0833333 k( 10) = ( 0.2500000 0.2326725 -0.1389760), wk = 0.0833333 k( 11) = ( 0.2500000 0.2326725 0.1304858), wk = 0.0833333 k( 12) = ( 0.2500000 0.2326725 -0.4084378), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4653451 0.2779520), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4653451 0.5474138), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2694618), wk = 0.0416667 k( 17) = ( -0.5000000 0.2326725 -0.1389760), wk = 0.0416667 k( 18) = ( -0.5000000 0.2326725 0.1304858), wk = 0.0416667 k( 19) = ( -0.5000000 0.2326725 -0.4084378), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4653451 0.2779520), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4653451 0.5474138), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 215081 G-vectors FFT dimensions: ( 72, 75, 100) Smooth grid: 211075 G-vectors FFT dimensions: ( 72, 75, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 740, 130) NL pseudopotentials 2.35 Mb ( 370, 416) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2985) G-vector shells 0.02 Mb ( 2919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.87 Mb ( 740, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.65 Mb ( 416, 2, 130) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.84723, renormalised to 108.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 102.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 35.7 secs total energy = -544.54740745 Ry Harris-Foulkes estimate = -546.12250541 Ry estimated scf accuracy < 2.16917611 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 6.0 total cpu time spent up to now is 69.6 secs total energy = -544.73714995 Ry Harris-Foulkes estimate = -546.47416648 Ry estimated scf accuracy < 3.97970476 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.1 total cpu time spent up to now is 90.5 secs total energy = -545.18137328 Ry Harris-Foulkes estimate = -545.28743458 Ry estimated scf accuracy < 0.22746187 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 4.8 total cpu time spent up to now is 127.7 secs total energy = -545.54512134 Ry Harris-Foulkes estimate = -545.65581762 Ry estimated scf accuracy < 0.42890869 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.6 total cpu time spent up to now is 146.3 secs total energy = -545.54447492 Ry Harris-Foulkes estimate = -545.58191230 Ry estimated scf accuracy < 0.15272703 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.3 total cpu time spent up to now is 168.9 secs total energy = -545.55831750 Ry Harris-Foulkes estimate = -545.56716220 Ry estimated scf accuracy < 0.03430924 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 8.0 total cpu time spent up to now is 196.0 secs total energy = -545.56207328 Ry Harris-Foulkes estimate = -545.56326267 Ry estimated scf accuracy < 0.00420975 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 7.9 total cpu time spent up to now is 239.0 secs total energy = -545.56415137 Ry Harris-Foulkes estimate = -545.56426030 Ry estimated scf accuracy < 0.00048251 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 257.8 secs total energy = -545.56417254 Ry Harris-Foulkes estimate = -545.56420711 Ry estimated scf accuracy < 0.00010478 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 4.5 total cpu time spent up to now is 286.9 secs total energy = -545.56421931 Ry Harris-Foulkes estimate = -545.56422728 Ry estimated scf accuracy < 0.00004196 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 1.3 total cpu time spent up to now is 305.6 secs total energy = -545.56421455 Ry Harris-Foulkes estimate = -545.56422090 Ry estimated scf accuracy < 0.00001907 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.8 total cpu time spent up to now is 332.6 secs total energy = -545.56421967 Ry Harris-Foulkes estimate = -545.56422066 Ry estimated scf accuracy < 0.00000256 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.7 total cpu time spent up to now is 352.5 secs total energy = -545.56421988 Ry Harris-Foulkes estimate = -545.56422001 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 4.5 total cpu time spent up to now is 391.1 secs total energy = -545.56422026 Ry Harris-Foulkes estimate = -545.56422048 Ry estimated scf accuracy < 0.00000069 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 2.5 total cpu time spent up to now is 412.0 secs total energy = -545.56422026 Ry Harris-Foulkes estimate = -545.56422030 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 443.6 secs total energy = -545.56422033 Ry Harris-Foulkes estimate = -545.56422034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 462.6 secs total energy = -545.56422033 Ry Harris-Foulkes estimate = -545.56422034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.1 total cpu time spent up to now is 481.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26405 PWs) bands (ev): -21.8268 -21.8268 -21.8035 -21.8035 -21.7930 -21.7930 -21.7925 -21.7925 -15.4936 -15.4936 -15.4756 -15.4756 -15.4507 -15.4507 -15.4348 -15.4348 -14.9756 -14.9756 -14.8933 -14.8933 -14.8642 -14.8642 -14.8599 -14.8599 -9.0100 -9.0100 -8.9411 -8.9411 -8.9100 -8.9100 -8.8068 -8.8068 -4.3368 -4.3368 -4.1868 -4.1868 -4.1732 -4.1732 -3.8520 -3.8520 -3.7914 -3.7914 -3.7084 -3.7084 -3.5175 -3.5175 -3.4452 -3.4452 -3.4446 -3.4446 -3.2326 -3.2326 -3.1726 -3.1726 -2.9988 -2.9988 -2.9726 -2.9726 -2.8424 -2.8424 -2.7181 -2.7181 -2.6467 -2.6467 -2.2321 -2.2321 -2.0952 -2.0952 -2.0673 -2.0673 -1.9093 -1.9093 -1.8543 -1.8543 -1.8203 -1.8203 -1.6999 -1.6999 -1.5922 -1.5922 1.6426 1.6426 1.9201 1.9201 1.9378 1.9378 2.0738 2.0738 2.4011 2.4011 2.5271 2.5271 2.5550 2.5550 2.5748 2.5748 2.6976 2.6976 2.7936 2.7936 2.8292 2.8292 2.8367 2.8367 4.5262 4.5262 4.6384 4.6384 4.6642 4.6642 4.7499 4.7499 8.8325 8.8325 8.9943 8.9943 9.0421 9.0421 9.2810 9.2810 9.3902 9.3902 9.6869 9.6869 9.9156 9.9156 10.2919 10.2919 10.3184 10.3184 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 0.9996 0.9996 0.3994 0.3994 0.0906 0.0906 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2695 ( 26358 PWs) bands (ev): -21.8214 -21.8214 -21.8101 -21.8101 -21.7923 -21.7923 -21.7918 -21.7918 -15.5098 -15.5098 -15.4819 -15.4819 -15.4647 -15.4647 -15.4543 -15.4543 -14.9236 -14.9236 -14.8826 -14.8826 -14.8593 -14.8593 -14.8582 -14.8582 -8.9806 -8.9806 -8.9346 -8.9346 -8.9333 -8.9333 -8.8644 -8.8644 -4.2935 -4.2935 -4.2355 -4.2355 -4.0417 -4.0417 -3.9833 -3.9833 -3.7851 -3.7851 -3.6664 -3.6664 -3.5635 -3.5635 -3.4768 -3.4768 -3.3834 -3.3834 -3.2895 -3.2895 -3.1785 -3.1785 -3.0666 -3.0666 -2.9232 -2.9232 -2.8892 -2.8892 -2.6509 -2.6509 -2.5948 -2.5948 -2.2719 -2.2719 -2.1941 -2.1941 -1.9764 -1.9764 -1.9168 -1.9168 -1.7831 -1.7831 -1.7468 -1.7468 -1.6671 -1.6671 -1.6008 -1.6008 1.8029 1.8029 1.9273 1.9273 1.9714 1.9714 2.0704 2.0704 2.3971 2.3971 2.4829 2.4829 2.5244 2.5244 2.5515 2.5515 2.6116 2.6116 2.7228 2.7228 2.7476 2.7476 2.7946 2.7946 4.4913 4.4913 4.5676 4.5676 4.6806 4.6806 4.7288 4.7288 8.9609 8.9609 8.9885 8.9885 9.2623 9.2623 9.4652 9.4652 9.5726 9.5726 9.5921 9.5921 10.0710 10.0710 10.2335 10.2335 10.2892 10.2892 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 0.9918 0.9918 0.0290 0.0290 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327-0.1390 ( 26390 PWs) bands (ev): -21.8221 -21.8221 -21.8090 -21.8090 -21.7965 -21.7965 -21.7873 -21.7873 -15.4988 -15.4988 -15.4774 -15.4774 -15.4760 -15.4760 -15.4470 -15.4470 -14.9401 -14.9401 -14.9045 -14.9045 -14.8626 -14.8626 -14.8429 -14.8429 -8.9987 -8.9987 -8.9403 -8.9403 -8.9055 -8.9055 -8.8148 -8.8148 -4.2566 -4.2566 -4.2278 -4.2278 -4.0459 -4.0459 -3.9317 -3.9317 -3.7253 -3.7253 -3.6463 -3.6463 -3.5523 -3.5523 -3.4404 -3.4404 -3.3925 -3.3925 -3.1975 -3.1975 -3.1524 -3.1524 -3.0678 -3.0678 -2.9232 -2.9232 -2.8479 -2.8479 -2.7228 -2.7228 -2.6461 -2.6461 -2.3575 -2.3575 -2.2575 -2.2575 -2.0064 -2.0064 -1.9641 -1.9641 -1.8901 -1.8901 -1.8130 -1.8130 -1.7782 -1.7782 -1.6738 -1.6738 1.7174 1.7174 1.9714 1.9714 2.0048 2.0048 2.0457 2.0457 2.4350 2.4350 2.5449 2.5449 2.5610 2.5610 2.6016 2.6016 2.6620 2.6620 2.7343 2.7343 2.7611 2.7611 2.8397 2.8397 4.4975 4.4975 4.6624 4.6624 4.6723 4.6723 4.7820 4.7820 8.9438 8.9438 8.9710 8.9710 9.2142 9.2142 9.3104 9.3104 9.5721 9.5721 9.7519 9.7519 10.0682 10.0682 10.0920 10.0920 10.2376 10.2376 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 0.1021 0.1021 0.0521 0.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327 0.1305 ( 26379 PWs) bands (ev): -21.8226 -21.8226 -21.8073 -21.8073 -21.7940 -21.7940 -21.7911 -21.7911 -15.4975 -15.4975 -15.4604 -15.4604 -15.4601 -15.4601 -15.4455 -15.4455 -14.9677 -14.9677 -14.9213 -14.9213 -14.8555 -14.8555 -14.8494 -14.8494 -8.9819 -8.9819 -8.9310 -8.9310 -8.8980 -8.8980 -8.8259 -8.8259 -4.2744 -4.2744 -4.1435 -4.1435 -4.0943 -4.0943 -3.8692 -3.8692 -3.7771 -3.7771 -3.6670 -3.6670 -3.5074 -3.5074 -3.4463 -3.4463 -3.3615 -3.3615 -3.2638 -3.2638 -3.1218 -3.1218 -3.0402 -3.0402 -2.9147 -2.9147 -2.8855 -2.8855 -2.7220 -2.7220 -2.6879 -2.6879 -2.2673 -2.2673 -2.2368 -2.2368 -2.0679 -2.0679 -2.0148 -2.0148 -1.8915 -1.8915 -1.8480 -1.8480 -1.8261 -1.8261 -1.7027 -1.7027 1.7625 1.7625 1.9069 1.9069 1.9245 1.9245 2.0553 2.0553 2.4457 2.4457 2.5360 2.5360 2.6136 2.6136 2.6335 2.6335 2.6814 2.6814 2.7883 2.7883 2.8284 2.8284 2.8423 2.8423 4.5838 4.5838 4.6477 4.6477 4.7010 4.7010 4.7482 4.7482 8.9919 8.9919 9.0479 9.0479 9.3369 9.3369 9.4914 9.4914 9.5736 9.5736 9.7651 9.7651 9.9266 9.9266 10.1992 10.1992 10.2211 10.2211 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 0.9736 0.9736 0.2510 0.2510 0.0067 0.0067 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2327-0.4084 ( 26383 PWs) bands (ev): -21.8158 -21.8158 -21.8137 -21.8137 -21.7987 -21.7987 -21.7866 -21.7866 -15.5063 -15.5063 -15.4967 -15.4967 -15.4682 -15.4682 -15.4579 -15.4579 -14.9133 -14.9133 -14.8921 -14.8921 -14.8666 -14.8666 -14.8406 -14.8406 -8.9745 -8.9745 -8.9291 -8.9291 -8.9166 -8.9166 -8.8661 -8.8661 -4.2467 -4.2467 -4.1655 -4.1655 -4.0178 -4.0178 -3.9436 -3.9436 -3.7917 -3.7917 -3.6568 -3.6568 -3.5693 -3.5693 -3.4503 -3.4503 -3.3469 -3.3469 -3.2732 -3.2732 -3.1412 -3.1412 -3.0740 -3.0740 -2.9507 -2.9507 -2.8378 -2.8378 -2.7015 -2.7015 -2.6356 -2.6356 -2.3632 -2.3632 -2.2110 -2.2110 -2.0328 -2.0328 -1.9479 -1.9479 -1.8384 -1.8384 -1.8142 -1.8142 -1.7773 -1.7773 -1.6632 -1.6632 1.8665 1.8665 1.9517 1.9517 1.9907 1.9907 2.0648 2.0648 2.4409 2.4409 2.4564 2.4564 2.5561 2.5561 2.5734 2.5734 2.6587 2.6587 2.6876 2.6876 2.7374 2.7374 2.7960 2.7960 4.5005 4.5005 4.5960 4.5960 4.6930 4.6930 4.7643 4.7643 8.9372 8.9372 9.0173 9.0173 9.2948 9.2948 9.4281 9.4281 9.8219 9.8219 9.9411 9.9411 10.1573 10.1573 10.2453 10.2453 10.2858 10.2859 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 0.9999 0.9999 0.9378 0.9378 0.0119 0.0119 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4653 0.2780 ( 26388 PWs) bands (ev): -21.8152 -21.8152 -21.8126 -21.8126 -21.8023 -21.8023 -21.7839 -21.7839 -15.5038 -15.5038 -15.5003 -15.5003 -15.4766 -15.4766 -15.4602 -15.4602 -14.9108 -14.9108 -14.8935 -14.8935 -14.8747 -14.8747 -14.8309 -14.8309 -8.9880 -8.9880 -8.9391 -8.9391 -8.8999 -8.8999 -8.8240 -8.8240 -4.1840 -4.1840 -4.1632 -4.1632 -4.0383 -4.0383 -3.8931 -3.8931 -3.6932 -3.6932 -3.6344 -3.6344 -3.6262 -3.6262 -3.4319 -3.4319 -3.2884 -3.2884 -3.1722 -3.1722 -3.0911 -3.0911 -3.0652 -3.0652 -2.9295 -2.9295 -2.8541 -2.8541 -2.7660 -2.7660 -2.7526 -2.7526 -2.4487 -2.4487 -2.3250 -2.3250 -2.0171 -2.0171 -1.9915 -1.9915 -1.9357 -1.9357 -1.8848 -1.8848 -1.8569 -1.8569 -1.6699 -1.6699 1.8548 1.8548 1.9517 1.9517 2.0429 2.0429 2.0819 2.0819 2.4593 2.4593 2.5309 2.5309 2.5409 2.5409 2.6044 2.6044 2.6544 2.6544 2.6793 2.6793 2.7180 2.7180 2.8374 2.8374 4.4810 4.4810 4.6704 4.6704 4.6880 4.6880 4.8105 4.8105 8.8313 8.8313 9.0489 9.0489 9.1765 9.1765 9.4040 9.4040 9.5972 9.5972 10.2047 10.2047 10.2123 10.2123 10.2619 10.2620 10.3416 10.3416 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 0.0596 0.0596 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4653 0.5474 ( 26398 PWs) bands (ev): -21.8158 -21.8158 -21.8141 -21.8141 -21.7966 -21.7966 -21.7878 -21.7878 -15.4897 -15.4897 -15.4777 -15.4777 -15.4698 -15.4698 -15.4460 -15.4460 -14.9453 -14.9453 -14.9416 -14.9416 -14.8530 -14.8530 -14.8416 -14.8416 -8.9729 -8.9729 -8.9277 -8.9277 -8.8831 -8.8831 -8.8262 -8.8262 -4.2328 -4.2328 -4.1287 -4.1287 -3.9873 -3.9873 -3.9173 -3.9173 -3.7296 -3.7296 -3.5887 -3.5887 -3.5441 -3.5441 -3.4291 -3.4291 -3.2998 -3.2998 -3.1606 -3.1606 -3.0838 -3.0838 -3.0322 -3.0322 -2.9821 -2.9821 -2.8748 -2.8748 -2.7810 -2.7810 -2.7359 -2.7359 -2.4312 -2.4312 -2.3208 -2.3208 -2.1052 -2.1052 -2.0415 -2.0415 -1.9775 -1.9775 -1.9234 -1.9234 -1.8301 -1.8301 -1.7557 -1.7557 1.8058 1.8058 1.9417 1.9417 1.9751 1.9751 2.0149 2.0149 2.5029 2.5029 2.5291 2.5291 2.6479 2.6479 2.6610 2.6610 2.7202 2.7202 2.7356 2.7356 2.8044 2.8044 2.8454 2.8454 4.5820 4.5820 4.6761 4.6761 4.7173 4.7173 4.7836 4.7836 8.9666 8.9666 9.1601 9.1601 9.4636 9.4636 9.5441 9.5441 9.7857 9.7857 9.8217 9.8217 9.8747 9.8747 10.1673 10.1673 10.3494 10.3494 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 0.9768 0.9768 0.0401 0.0401 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26382 PWs) bands (ev): -21.8219 -21.8219 -21.8015 -21.8015 -21.7989 -21.7989 -21.7929 -21.7929 -15.4960 -15.4960 -15.4833 -15.4833 -15.4481 -15.4481 -15.4360 -15.4360 -14.9511 -14.9511 -14.8960 -14.8960 -14.8697 -14.8697 -14.8692 -14.8692 -9.0002 -9.0002 -8.9509 -8.9509 -8.9117 -8.9117 -8.8391 -8.8391 -4.2787 -4.2787 -4.2260 -4.2260 -4.1032 -4.1032 -3.9218 -3.9218 -3.7997 -3.7997 -3.6408 -3.6408 -3.5764 -3.5764 -3.4305 -3.4305 -3.3678 -3.3678 -3.2195 -3.2195 -3.0378 -3.0378 -2.9934 -2.9934 -2.9512 -2.9512 -2.8512 -2.8512 -2.7471 -2.7471 -2.6768 -2.6768 -2.2331 -2.2331 -2.1611 -2.1611 -2.0434 -2.0434 -1.9571 -1.9571 -1.8698 -1.8698 -1.7814 -1.7814 -1.7219 -1.7219 -1.5903 -1.5903 1.6865 1.6865 1.8814 1.8814 1.9259 1.9259 2.0159 2.0159 2.4153 2.4153 2.4300 2.4300 2.5101 2.5101 2.6619 2.6619 2.6880 2.6880 2.7604 2.7604 2.8057 2.8057 2.8101 2.8101 4.5232 4.5232 4.6038 4.6038 4.6411 4.6411 4.6988 4.6988 8.7337 8.7337 8.9174 8.9174 9.3316 9.3316 9.4788 9.4788 9.4973 9.4973 9.7870 9.7870 9.9051 9.9051 10.0702 10.0702 10.2991 10.2991 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 0.9997 0.9997 0.8941 0.8941 0.3523 0.3523 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2695 ( 26376 PWs) bands (ev): -21.8173 -21.8173 -21.8076 -21.8076 -21.7964 -21.7964 -21.7937 -21.7937 -15.5102 -15.5102 -15.4932 -15.4932 -15.4595 -15.4595 -15.4549 -15.4549 -14.9115 -14.9115 -14.8834 -14.8834 -14.8689 -14.8689 -14.8541 -14.8541 -8.9793 -8.9793 -8.9479 -8.9479 -8.9329 -8.9329 -8.8875 -8.8875 -4.2641 -4.2641 -4.2079 -4.2079 -4.0439 -4.0439 -3.9579 -3.9579 -3.7694 -3.7694 -3.6618 -3.6618 -3.5325 -3.5325 -3.4839 -3.4839 -3.3581 -3.3581 -3.2704 -3.2704 -3.1404 -3.1404 -3.0209 -3.0209 -2.9652 -2.9652 -2.8816 -2.8816 -2.6705 -2.6705 -2.6396 -2.6396 -2.2359 -2.2359 -2.1815 -2.1815 -1.9829 -1.9829 -1.9263 -1.9263 -1.8174 -1.8174 -1.7514 -1.7514 -1.6867 -1.6867 -1.6050 -1.6050 1.8152 1.8152 1.9071 1.9071 1.9577 1.9577 2.0286 2.0286 2.4426 2.4426 2.4626 2.4626 2.4991 2.4991 2.5602 2.5602 2.6044 2.6044 2.6804 2.6804 2.7198 2.7198 2.7410 2.7410 4.4939 4.4939 4.5630 4.5630 4.6354 4.6354 4.6741 4.6741 8.8588 8.8588 9.0554 9.0554 9.2535 9.2535 9.4683 9.4683 9.7545 9.7545 9.8885 9.8885 10.0288 10.0288 10.2117 10.2117 10.3993 10.3993 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 0.9942 0.9942 0.4544 0.4544 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327-0.1390 ( 26370 PWs) bands (ev): -21.8183 -21.8183 -21.8064 -21.8064 -21.7993 -21.7993 -21.7902 -21.7902 -15.5030 -15.5030 -15.4962 -15.4962 -15.4595 -15.4595 -15.4475 -15.4475 -14.9244 -14.9244 -14.8999 -14.8999 -14.8630 -14.8630 -14.8575 -14.8575 -8.9901 -8.9901 -8.9489 -8.9489 -8.9094 -8.9094 -8.8451 -8.8451 -4.2771 -4.2771 -4.1567 -4.1567 -4.0499 -4.0499 -3.8972 -3.8972 -3.7404 -3.7404 -3.6554 -3.6554 -3.5346 -3.5346 -3.4187 -3.4187 -3.3264 -3.3264 -3.1970 -3.1970 -3.1214 -3.1214 -3.0050 -3.0050 -2.9502 -2.9502 -2.8474 -2.8474 -2.7413 -2.7413 -2.6622 -2.6622 -2.3426 -2.3426 -2.1847 -2.1847 -2.0547 -2.0547 -1.9943 -1.9943 -1.9168 -1.9168 -1.8435 -1.8435 -1.7892 -1.7892 -1.6879 -1.6879 1.7550 1.7550 1.9430 1.9430 1.9676 1.9676 2.0138 2.0138 2.4438 2.4438 2.4617 2.4617 2.5458 2.5458 2.6363 2.6363 2.6792 2.6792 2.7174 2.7174 2.7422 2.7422 2.7892 2.7892 4.4999 4.4999 4.6352 4.6352 4.6536 4.6536 4.7176 4.7176 8.8133 8.8133 8.9537 8.9537 9.2379 9.2379 9.5522 9.5522 9.5867 9.5867 9.8718 9.8718 9.9948 9.9948 10.1725 10.1725 10.3193 10.3193 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 0.9999 0.9999 0.4568 0.4568 0.1784 0.1784 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327 0.1305 ( 26406 PWs) bands (ev): -21.8182 -21.8182 -21.8050 -21.8050 -21.7975 -21.7975 -21.7937 -21.7937 -15.4968 -15.4968 -15.4721 -15.4721 -15.4579 -15.4579 -15.4461 -15.4461 -14.9466 -14.9466 -14.9129 -14.9129 -14.8696 -14.8696 -14.8572 -14.8572 -8.9743 -8.9743 -8.9283 -8.9283 -8.9134 -8.9134 -8.8541 -8.8541 -4.2282 -4.2282 -4.1684 -4.1684 -4.0437 -4.0437 -3.8791 -3.8791 -3.7822 -3.7822 -3.6572 -3.6572 -3.5089 -3.5089 -3.4578 -3.4578 -3.3109 -3.3109 -3.2142 -3.2142 -3.0867 -3.0867 -2.9880 -2.9880 -2.9486 -2.9486 -2.8516 -2.8516 -2.7519 -2.7519 -2.6906 -2.6906 -2.2760 -2.2760 -2.2331 -2.2331 -2.0780 -2.0780 -1.9872 -1.9872 -1.9215 -1.9215 -1.8951 -1.8951 -1.8160 -1.8160 -1.7203 -1.7203 1.7705 1.7705 1.8865 1.8865 1.9074 1.9074 2.0130 2.0130 2.4781 2.4781 2.4972 2.4972 2.5316 2.5316 2.6438 2.6438 2.7119 2.7119 2.7641 2.7641 2.7834 2.7834 2.8100 2.8100 4.5820 4.5820 4.6314 4.6314 4.6604 4.6604 4.7126 4.7126 8.9341 8.9341 9.1491 9.1491 9.3015 9.3015 9.5306 9.5306 9.7412 9.7412 9.8998 9.8998 10.0247 10.0247 10.1821 10.1821 10.2920 10.2920 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 0.9767 0.9767 0.5269 0.5269 0.1168 0.1168 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327-0.4084 ( 26379 PWs) bands (ev): -21.8130 -21.8130 -21.8101 -21.8101 -21.8007 -21.8007 -21.7904 -21.7904 -15.5112 -15.5112 -15.5020 -15.5020 -15.4657 -15.4657 -15.4568 -15.4568 -14.9111 -14.9111 -14.8791 -14.8791 -14.8672 -14.8672 -14.8499 -14.8499 -8.9699 -8.9699 -8.9373 -8.9373 -8.9269 -8.9269 -8.8868 -8.8868 -4.2197 -4.2197 -4.1495 -4.1495 -4.0214 -4.0214 -3.9292 -3.9292 -3.7154 -3.7154 -3.6481 -3.6481 -3.5510 -3.5510 -3.4623 -3.4623 -3.3397 -3.3397 -3.2633 -3.2633 -3.1207 -3.1207 -3.0443 -3.0443 -2.9533 -2.9533 -2.8545 -2.8545 -2.7127 -2.7127 -2.6550 -2.6550 -2.3106 -2.3106 -2.1647 -2.1647 -2.0746 -2.0746 -1.9403 -1.9403 -1.8740 -1.8740 -1.8396 -1.8396 -1.7562 -1.7562 -1.7293 -1.7293 1.8736 1.8736 1.9397 1.9397 1.9673 1.9673 2.0335 2.0335 2.4405 2.4405 2.5059 2.5059 2.5271 2.5271 2.5673 2.5673 2.6349 2.6349 2.6525 2.6525 2.7156 2.7156 2.7373 2.7373 4.5043 4.5043 4.5946 4.5946 4.6574 4.6574 4.7003 4.7003 8.9275 8.9275 9.0554 9.0554 9.2291 9.2291 9.6303 9.6303 9.8023 9.8023 10.0539 10.0539 10.0677 10.0677 10.2678 10.2678 10.3179 10.3179 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 0.9999 0.9999 0.9435 0.9435 0.1412 0.1412 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4653 0.2780 ( 26372 PWs) bands (ev): -21.8135 -21.8135 -21.8078 -21.8078 -21.8041 -21.8041 -21.7879 -21.7879 -15.5130 -15.5130 -15.5102 -15.5102 -15.4649 -15.4649 -15.4583 -15.4583 -14.9119 -14.9119 -14.8817 -14.8817 -14.8627 -14.8627 -14.8496 -14.8496 -8.9800 -8.9800 -8.9468 -8.9468 -8.9067 -8.9067 -8.8517 -8.8517 -4.2177 -4.2177 -4.1205 -4.1205 -3.9931 -3.9931 -3.8757 -3.8757 -3.6864 -3.6864 -3.6445 -3.6445 -3.5260 -3.5260 -3.4485 -3.4485 -3.3035 -3.3035 -3.1342 -3.1342 -3.0850 -3.0850 -3.0448 -3.0448 -2.9381 -2.9381 -2.8603 -2.8603 -2.7826 -2.7826 -2.7100 -2.7100 -2.3994 -2.3994 -2.2688 -2.2688 -2.0963 -2.0963 -2.0216 -2.0216 -1.9709 -1.9709 -1.8951 -1.8951 -1.8226 -1.8226 -1.7523 -1.7523 1.8751 1.8751 1.9424 1.9424 2.0155 2.0155 2.0416 2.0416 2.4621 2.4621 2.4799 2.4799 2.5531 2.5531 2.5848 2.5848 2.6689 2.6689 2.6894 2.6894 2.7073 2.7073 2.7666 2.7666 4.4871 4.4871 4.6572 4.6572 4.6642 4.6642 4.7363 4.7363 8.7852 8.7852 9.0084 9.0084 9.2872 9.2872 9.4633 9.4633 9.9539 9.9539 9.9760 9.9760 10.0096 10.0096 10.1679 10.1679 10.2764 10.2764 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 0.1432 0.1432 0.0911 0.0911 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4653 0.5474 ( 26410 PWs) bands (ev): -21.8130 -21.8130 -21.8103 -21.8103 -21.7990 -21.7990 -21.7913 -21.7913 -15.4947 -15.4947 -15.4825 -15.4825 -15.4662 -15.4662 -15.4485 -15.4485 -14.9365 -14.9365 -14.9201 -14.9201 -14.8624 -14.8624 -14.8556 -14.8556 -8.9633 -8.9633 -8.9261 -8.9261 -8.9004 -8.9004 -8.8532 -8.8532 -4.2132 -4.2132 -4.1284 -4.1284 -3.9621 -3.9621 -3.8914 -3.8914 -3.7108 -3.7108 -3.6278 -3.6278 -3.5272 -3.5272 -3.4058 -3.4058 -3.2450 -3.2450 -3.1277 -3.1277 -3.0954 -3.0954 -3.0591 -3.0591 -2.9412 -2.9412 -2.8449 -2.8449 -2.7997 -2.7997 -2.7095 -2.7095 -2.4136 -2.4136 -2.2703 -2.2703 -2.1267 -2.1267 -2.0709 -2.0709 -1.9999 -1.9999 -1.9436 -1.9436 -1.8457 -1.8457 -1.7998 -1.7998 1.8144 1.8144 1.8984 1.8984 1.9722 1.9722 1.9851 1.9851 2.4957 2.4957 2.5446 2.5446 2.5668 2.5668 2.6540 2.6540 2.7058 2.7058 2.7493 2.7493 2.7749 2.7749 2.8037 2.8037 4.5806 4.5806 4.6647 4.6647 4.6941 4.6941 4.7303 4.7303 8.9806 8.9806 9.1456 9.1456 9.4116 9.4116 9.4984 9.4984 9.8298 9.8298 10.0034 10.0034 10.0692 10.0692 10.2377 10.2377 10.4121 10.4121 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 0.9790 0.9790 0.0877 0.0877 0.0110 0.0110 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26358 PWs) bands (ev): -21.8104 -21.8104 -21.8104 -21.8104 -21.7969 -21.7969 -21.7969 -21.7969 -15.4943 -15.4943 -15.4943 -15.4943 -15.4418 -15.4418 -15.4418 -15.4418 -14.9022 -14.9022 -14.9022 -14.9022 -14.8872 -14.8872 -14.8872 -14.8872 -8.9728 -8.9728 -8.9728 -8.9728 -8.8951 -8.8951 -8.8951 -8.8951 -4.2156 -4.2156 -4.2156 -4.2156 -4.0210 -4.0210 -4.0210 -4.0210 -3.7691 -3.7691 -3.7691 -3.7691 -3.4888 -3.4888 -3.4888 -3.4888 -3.1802 -3.1802 -3.1802 -3.1802 -2.9846 -2.9846 -2.9846 -2.9846 -2.8689 -2.8689 -2.8689 -2.8689 -2.7791 -2.7791 -2.7791 -2.7791 -2.1638 -2.1638 -2.1638 -2.1638 -2.0709 -2.0709 -2.0709 -2.0709 -1.8508 -1.8508 -1.8508 -1.8508 -1.6315 -1.6315 -1.6315 -1.6315 1.7864 1.7864 1.7864 1.7864 1.9204 1.9204 1.9204 1.9204 2.4138 2.4138 2.4138 2.4138 2.5913 2.5913 2.5913 2.5913 2.6877 2.6877 2.6877 2.6877 2.7961 2.7961 2.7961 2.7961 4.5661 4.5661 4.5661 4.5661 4.6119 4.6119 4.6119 4.6119 8.8234 8.8234 8.8234 8.8234 9.4327 9.4327 9.4327 9.4327 9.7878 9.7878 9.7878 9.7878 9.9179 9.9179 9.9179 9.9179 10.4289 10.4289 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 0.9926 0.9926 0.9926 0.9926 0.8238 0.8238 0.8238 0.8238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2695 ( 26370 PWs) bands (ev): -21.8081 -21.8081 -21.8081 -21.8081 -21.7991 -21.7991 -21.7991 -21.7991 -15.5061 -15.5061 -15.5060 -15.5060 -15.4565 -15.4565 -15.4564 -15.4564 -14.8914 -14.8914 -14.8914 -14.8914 -14.8646 -14.8646 -14.8646 -14.8646 -8.9684 -8.9684 -8.9646 -8.9646 -8.9261 -8.9261 -8.9230 -8.9230 -4.2308 -4.2308 -4.1054 -4.1054 -4.0828 -4.0828 -4.0003 -4.0003 -3.7295 -3.7295 -3.6678 -3.6678 -3.5327 -3.5327 -3.5028 -3.5028 -3.3590 -3.3590 -3.1817 -3.1817 -3.0797 -3.0797 -2.9851 -2.9851 -2.8787 -2.8787 -2.8543 -2.8543 -2.8032 -2.8032 -2.7312 -2.7312 -2.1208 -2.1208 -2.0833 -2.0833 -2.0751 -2.0751 -2.0289 -2.0289 -1.8253 -1.8253 -1.7698 -1.7698 -1.7047 -1.7047 -1.6006 -1.6006 1.8786 1.8786 1.8819 1.8819 1.9394 1.9394 1.9451 1.9451 2.4582 2.4582 2.4587 2.4587 2.5427 2.5427 2.5502 2.5502 2.6064 2.6064 2.6203 2.6203 2.6755 2.6755 2.6774 2.6774 4.5517 4.5517 4.5534 4.5534 4.5803 4.5803 4.5812 4.5812 9.0005 9.0005 9.0082 9.0082 9.3469 9.3469 9.3580 9.3580 9.9131 9.9131 9.9160 9.9160 10.0323 10.0323 10.0496 10.0496 10.4222 10.4222 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 0.9974 0.9974 0.9971 0.9971 0.9794 0.9794 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327-0.1390 ( 26402 PWs) bands (ev): -21.8096 -21.8096 -21.8096 -21.8096 -21.7972 -21.7972 -21.7972 -21.7972 -15.5060 -15.5060 -15.5060 -15.5060 -15.4506 -15.4506 -15.4506 -15.4506 -14.8930 -14.8930 -14.8930 -14.8930 -14.8767 -14.8767 -14.8767 -14.8767 -8.9678 -8.9678 -8.9653 -8.9653 -8.8978 -8.8978 -8.8964 -8.8964 -4.2502 -4.2502 -4.1346 -4.1346 -4.0215 -4.0215 -3.9299 -3.9299 -3.7032 -3.7032 -3.6926 -3.6926 -3.5171 -3.5171 -3.4202 -3.4202 -3.2579 -3.2579 -3.1327 -3.1327 -3.0704 -3.0704 -3.0107 -3.0107 -2.8663 -2.8663 -2.8585 -2.8585 -2.7962 -2.7962 -2.7459 -2.7459 -2.2238 -2.2238 -2.1516 -2.1516 -2.0641 -2.0641 -2.0389 -2.0389 -1.9493 -1.9493 -1.9443 -1.9443 -1.7946 -1.7946 -1.6978 -1.6978 1.8453 1.8453 1.8458 1.8458 1.9489 1.9489 1.9511 1.9511 2.4567 2.4567 2.4576 2.4576 2.5961 2.5961 2.6057 2.6057 2.6464 2.6464 2.6561 2.6561 2.7443 2.7443 2.7570 2.7570 4.5736 4.5736 4.5795 4.5795 4.6175 4.6175 4.6283 4.6283 8.8625 8.8625 8.8652 8.8652 9.5492 9.5492 9.5512 9.5512 9.7206 9.7206 9.7249 9.7249 9.9873 9.9873 9.9971 9.9971 10.2802 10.2802 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 0.9874 0.9874 0.9806 0.9806 0.7555 0.7555 0.5838 0.5838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327 0.1305 ( 26388 PWs) bands (ev): -21.8078 -21.8078 -21.8078 -21.8078 -21.7991 -21.7991 -21.7991 -21.7991 -15.4890 -15.4890 -15.4890 -15.4890 -15.4521 -15.4521 -15.4521 -15.4521 -14.9062 -14.9062 -14.9062 -14.9062 -14.8832 -14.8832 -14.8832 -14.8832 -8.9475 -8.9475 -8.9466 -8.9466 -8.9050 -8.9050 -8.9041 -8.9041 -4.1681 -4.1681 -4.1430 -4.1430 -4.0406 -4.0406 -3.9309 -3.9309 -3.7843 -3.7843 -3.6240 -3.6240 -3.5753 -3.5753 -3.4180 -3.4180 -3.2482 -3.2482 -3.1225 -3.1225 -3.0190 -3.0190 -3.0165 -3.0165 -2.8858 -2.8858 -2.8639 -2.8639 -2.7881 -2.7881 -2.7583 -2.7583 -2.2356 -2.2356 -2.1443 -2.1443 -2.1035 -2.1035 -2.0717 -2.0717 -1.9475 -1.9475 -1.9148 -1.9148 -1.7846 -1.7846 -1.7699 -1.7699 1.8153 1.8153 1.8182 1.8182 1.9358 1.9358 1.9381 1.9381 2.4633 2.4633 2.4642 2.4642 2.5728 2.5728 2.5744 2.5744 2.7121 2.7121 2.7330 2.7330 2.7662 2.7662 2.7815 2.7815 4.6027 4.6027 4.6155 4.6155 4.6327 4.6327 4.6439 4.6439 9.0437 9.0437 9.0541 9.0541 9.4309 9.4309 9.4391 9.4391 9.9412 9.9413 9.9473 9.9473 10.1069 10.1069 10.1071 10.1071 10.3570 10.3577 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 0.9017 0.9017 0.7813 0.7813 0.5025 0.5025 0.3082 0.3082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2327-0.4084 ( 26366 PWs) bands (ev): -21.8072 -21.8072 -21.8072 -21.8072 -21.7996 -21.7996 -21.7996 -21.7996 -15.5115 -15.5115 -15.5115 -15.5115 -15.4597 -15.4597 -15.4597 -15.4597 -14.8909 -14.8909 -14.8909 -14.8909 -14.8601 -14.8601 -14.8601 -14.8601 -8.9560 -8.9560 -8.9531 -8.9531 -8.9243 -8.9243 -8.9216 -8.9216 -4.1759 -4.1759 -4.1166 -4.1166 -4.0343 -4.0343 -3.9369 -3.9369 -3.6487 -3.6487 -3.5980 -3.5980 -3.5975 -3.5975 -3.5121 -3.5121 -3.3277 -3.3277 -3.1923 -3.1923 -3.1009 -3.1009 -3.0012 -3.0012 -2.8627 -2.8627 -2.8607 -2.8607 -2.7904 -2.7904 -2.7318 -2.7318 -2.1858 -2.1858 -2.1272 -2.1272 -2.0540 -2.0540 -2.0113 -2.0113 -1.9456 -1.9456 -1.8562 -1.8562 -1.8081 -1.8081 -1.7335 -1.7335 1.9037 1.9037 1.9096 1.9096 1.9686 1.9686 1.9745 1.9745 2.4860 2.4860 2.4938 2.4938 2.5350 2.5350 2.5427 2.5427 2.6266 2.6266 2.6324 2.6324 2.6574 2.6574 2.6800 2.6800 4.5725 4.5725 4.5784 4.5784 4.6048 4.6048 4.6060 4.6060 9.0257 9.0257 9.0327 9.0327 9.3785 9.3785 9.3884 9.3884 9.9146 9.9146 9.9173 9.9173 10.2401 10.2401 10.2577 10.2577 10.4185 10.4195 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 0.9883 0.9883 0.9821 0.9821 0.8874 0.8874 0.8782 0.8782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4653 0.2780 ( 26420 PWs) bands (ev): -21.8087 -21.8087 -21.8087 -21.8087 -21.7976 -21.7976 -21.7976 -21.7976 -15.5189 -15.5189 -15.5189 -15.5189 -15.4572 -15.4572 -15.4572 -15.4572 -14.8890 -14.8890 -14.8890 -14.8890 -14.8619 -14.8619 -14.8619 -14.8619 -8.9605 -8.9605 -8.9605 -8.9605 -8.8991 -8.8991 -8.8991 -8.8991 -4.1709 -4.1709 -4.1709 -4.1709 -3.8956 -3.8956 -3.8956 -3.8956 -3.6544 -3.6544 -3.6544 -3.6544 -3.4906 -3.4906 -3.4906 -3.4906 -3.1614 -3.1614 -3.1614 -3.1614 -3.0846 -3.0846 -3.0846 -3.0846 -2.8661 -2.8661 -2.8661 -2.8661 -2.7653 -2.7653 -2.7653 -2.7653 -2.2438 -2.2438 -2.2438 -2.2438 -2.0957 -2.0957 -2.0957 -2.0957 -1.9861 -1.9861 -1.9861 -1.9861 -1.8264 -1.8264 -1.8264 -1.8264 1.9087 1.9087 1.9087 1.9087 1.9885 1.9885 1.9885 1.9885 2.4874 2.4874 2.4874 2.4874 2.5656 2.5656 2.5656 2.5656 2.6462 2.6462 2.6462 2.6462 2.7118 2.7118 2.7118 2.7118 4.5820 4.5820 4.5820 4.5820 4.6377 4.6377 4.6377 4.6377 8.8628 8.8628 8.8628 8.8628 9.6258 9.6258 9.6258 9.6258 9.6968 9.6968 9.6968 9.6968 9.9030 9.9030 9.9030 9.9030 10.5844 10.5844 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 0.9767 0.9767 0.9767 0.9767 0.4116 0.4116 0.4116 0.4116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4653 0.5474 ( 26390 PWs) bands (ev): -21.8069 -21.8069 -21.8069 -21.8069 -21.7996 -21.7996 -21.7996 -21.7996 -15.4937 -15.4937 -15.4937 -15.4937 -15.4566 -15.4566 -15.4565 -15.4565 -14.9038 -14.9038 -14.9038 -14.9038 -14.8801 -14.8801 -14.8801 -14.8801 -8.9346 -8.9346 -8.9345 -8.9345 -8.9036 -8.9036 -8.9031 -8.9031 -4.1720 -4.1720 -4.0855 -4.0855 -4.0169 -4.0169 -3.9055 -3.9055 -3.6847 -3.6847 -3.5843 -3.5843 -3.5418 -3.5418 -3.3935 -3.3935 -3.1495 -3.1495 -3.1355 -3.1355 -3.0875 -3.0875 -3.0518 -3.0518 -2.8878 -2.8878 -2.8381 -2.8381 -2.7911 -2.7911 -2.7868 -2.7868 -2.3144 -2.3144 -2.1969 -2.1969 -2.1582 -2.1582 -2.1160 -2.1160 -2.0078 -2.0078 -1.9460 -1.9460 -1.9016 -1.9016 -1.8728 -1.8728 1.8403 1.8403 1.8447 1.8447 1.9597 1.9597 1.9619 1.9619 2.5094 2.5094 2.5102 2.5102 2.5678 2.5678 2.5714 2.5714 2.7025 2.7025 2.7209 2.7209 2.7640 2.7640 2.7914 2.7914 4.6246 4.6246 4.6389 4.6389 4.6519 4.6519 4.6677 4.6677 9.0984 9.0984 9.1086 9.1086 9.4390 9.4390 9.4476 9.4476 9.9778 9.9778 9.9801 9.9801 10.0812 10.0812 10.0862 10.0862 10.4831 10.4833 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 0.6480 0.6480 0.3904 0.3904 0.1981 0.1981 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6329 ev ! total energy = -545.56422033 Ry Harris-Foulkes estimate = -545.56422033 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -279.10725604 Ry hartree contribution = 190.23152389 Ry xc contribution = -113.52746324 Ry ewald contribution = -343.15925065 Ry smearing contrib. (-TS) = -0.00177428 Ry convergence has been achieved in 18 iterations Writing output data file CsO3.save init_run : 7.12s CPU 7.27s WALL ( 1 calls) electrons : 465.84s CPU 473.78s WALL ( 1 calls) Called by init_run: wfcinit : 6.48s CPU 6.57s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 406.64s CPU 414.11s WALL ( 18 calls) sum_band : 51.94s CPU 52.37s WALL ( 18 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.16s CPU 0.18s WALL ( 19 calls) newd : 7.02s CPU 7.03s WALL ( 19 calls) mix_rho : 0.21s CPU 0.21s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.22s CPU 1.23s WALL ( 777 calls) cegterg : 384.26s CPU 391.29s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.83s WALL ( 378 calls) addusdens : 0.18s CPU 0.19s WALL ( 18 calls) Called by *egterg: h_psi : 265.32s CPU 268.19s WALL ( 1865 calls) s_psi : 13.49s CPU 13.48s WALL ( 1865 calls) g_psi : 0.44s CPU 0.40s WALL ( 1466 calls) cdiaghg : 64.24s CPU 64.41s WALL ( 1844 calls) cegterg:over : 17.77s CPU 17.80s WALL ( 1466 calls) cegterg:upda : 14.33s CPU 14.44s WALL ( 1466 calls) cegterg:last : 6.52s CPU 6.52s WALL ( 422 calls) cdiaghg:chol : 2.90s CPU 2.85s WALL ( 1844 calls) cdiaghg:inve : 1.92s CPU 2.09s WALL ( 1844 calls) cdiaghg:para : 4.73s CPU 4.56s WALL ( 3688 calls) Called by h_psi: h_psi:vloc : 222.71s CPU 225.31s WALL ( 1865 calls) h_psi:vnl : 41.78s CPU 42.10s WALL ( 1865 calls) add_vuspsi : 22.22s CPU 22.49s WALL ( 1865 calls) General routines calbec : 26.34s CPU 26.40s WALL ( 2243 calls) fft : 0.50s CPU 0.47s WALL ( 573 calls) ffts : 0.13s CPU 0.12s WALL ( 148 calls) fftw : 254.76s CPU 257.62s WALL ( 640700 calls) interpolate : 0.25s CPU 0.26s WALL ( 148 calls) Parallel routines fft_scatter : 141.30s CPU 142.56s WALL ( 641421 calls) PWSCF : 8m 6.07s CPU 8m16.62s WALL This run was terminated on: 15:19: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=