Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 49 28 8 2649 1159 179 Max 50 29 9 2657 1185 182 Sum 3557 2073 599 190903 84371 13005 bravais-lattice index = 14 lattice parameter (alat) = 11.3573 a.u. unit-cell volume = 1938.1411 (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 = 47.0000 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)= 11.357253 celldm(2)= 1.071547 celldm(3)= 1.455907 celldm(4)= 0.529919 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 1.071547 0.000000 ) a(3) = ( 0.000000 0.771513 1.234679 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.933230 -0.583147 ) b(3) = ( 0.000000 0.000000 0.809927 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.3857565 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6173395 ) 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 ) ( -0.3857565 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6173395 ) 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 0.2699757), wk = 0.0416667 k( 3) = ( 0.0000000 0.2333075 -0.1457867), wk = 0.0416667 k( 4) = ( 0.0000000 0.2333075 0.1241890), wk = 0.0416667 k( 5) = ( 0.0000000 0.2333075 -0.4157624), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4666149 0.2915734), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4666149 0.5615491), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2699757), wk = 0.0833333 k( 10) = ( 0.2500000 0.2333075 -0.1457867), wk = 0.0833333 k( 11) = ( 0.2500000 0.2333075 0.1241890), wk = 0.0833333 k( 12) = ( 0.2500000 0.2333075 -0.4157624), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4666149 0.2915734), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4666149 0.5615491), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2699757), wk = 0.0416667 k( 17) = ( -0.5000000 0.2333075 -0.1457867), wk = 0.0416667 k( 18) = ( -0.5000000 0.2333075 0.1241890), wk = 0.0416667 k( 19) = ( -0.5000000 0.2333075 -0.4157624), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4666149 0.2915734), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4666149 0.5615491), 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: 190903 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 84371 G-vectors FFT dimensions: ( 50, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 308, 130) NL pseudopotentials 0.71 Mb ( 154, 304) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2653) G-vector shells 0.02 Mb ( 2613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 308, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.21 Mb ( 304, 2, 130) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.90859, renormalised to 108.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 22.0 secs total energy = -622.36656798 Ry Harris-Foulkes estimate = -624.38219887 Ry estimated scf accuracy < 2.68614722 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.1 secs total energy = -622.20539106 Ry Harris-Foulkes estimate = -627.51124291 Ry estimated scf accuracy < 17.37019514 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.8 total cpu time spent up to now is 60.4 secs total energy = -623.72270310 Ry Harris-Foulkes estimate = -624.38628783 Ry estimated scf accuracy < 2.38631202 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 1.3 total cpu time spent up to now is 72.6 secs total energy = -624.07237015 Ry Harris-Foulkes estimate = -624.18278812 Ry estimated scf accuracy < 0.55637006 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 2.7 total cpu time spent up to now is 86.4 secs total energy = -624.13662381 Ry Harris-Foulkes estimate = -624.14597013 Ry estimated scf accuracy < 0.02545681 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 4.6 total cpu time spent up to now is 109.0 secs total energy = -624.15451091 Ry Harris-Foulkes estimate = -624.16511526 Ry estimated scf accuracy < 0.06682710 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.9 secs total energy = -624.15745153 Ry Harris-Foulkes estimate = -624.15971063 Ry estimated scf accuracy < 0.01114170 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 2.2 total cpu time spent up to now is 135.3 secs total energy = -624.15830184 Ry Harris-Foulkes estimate = -624.15880576 Ry estimated scf accuracy < 0.00175039 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 4.5 total cpu time spent up to now is 152.0 secs total energy = -624.15859342 Ry Harris-Foulkes estimate = -624.15862462 Ry estimated scf accuracy < 0.00024888 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.9 total cpu time spent up to now is 170.2 secs total energy = -624.15860882 Ry Harris-Foulkes estimate = -624.15867748 Ry estimated scf accuracy < 0.00021647 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 182.3 secs total energy = -624.15860383 Ry Harris-Foulkes estimate = -624.15862070 Ry estimated scf accuracy < 0.00006682 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 199.0 secs total energy = -624.15862186 Ry Harris-Foulkes estimate = -624.15862249 Ry estimated scf accuracy < 0.00000617 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 2.6 total cpu time spent up to now is 212.7 secs total energy = -624.15862198 Ry Harris-Foulkes estimate = -624.15862247 Ry estimated scf accuracy < 0.00000101 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 230.5 secs total energy = -624.15862237 Ry Harris-Foulkes estimate = -624.15862239 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 3.3 total cpu time spent up to now is 246.6 secs total energy = -624.15862238 Ry Harris-Foulkes estimate = -624.15862240 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 258.4 secs total energy = -624.15862238 Ry Harris-Foulkes estimate = -624.15862238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 276.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10527 PWs) bands (ev): -21.9711 -21.9711 -21.9280 -21.9280 -21.9031 -21.9031 -21.9012 -21.9012 -19.6828 -19.6828 -19.6674 -19.6674 -19.6282 -19.6282 -19.6083 -19.6083 -13.8784 -13.8784 -13.8614 -13.8614 -13.8005 -13.8005 -13.7903 -13.7903 -11.5793 -11.5793 -11.5119 -11.5119 -11.4024 -11.4024 -11.3068 -11.3068 -6.7761 -6.7761 -6.7040 -6.7040 -6.6365 -6.6365 -6.5756 -6.5756 -6.0166 -6.0166 -5.9274 -5.9274 -5.8625 -5.8625 -5.8452 -5.8452 -5.7579 -5.7579 -5.7390 -5.7390 -5.7120 -5.7120 -5.6495 -5.6495 -3.5024 -3.5024 -3.4537 -3.4537 -3.3508 -3.3508 -3.3177 -3.3177 -3.3002 -3.3002 -3.1048 -3.1048 -2.5145 -2.5145 -2.4681 -2.4681 -1.9856 -1.9856 -1.9467 -1.9467 -1.9119 -1.9119 -1.8992 -1.8992 0.9093 0.9093 0.9276 0.9276 0.9491 0.9491 0.9836 0.9836 1.3930 1.3930 1.6793 1.6793 1.7418 1.7418 1.7464 1.7464 2.4924 2.4924 2.5403 2.5403 2.6035 2.6035 2.6332 2.6332 2.6450 2.6450 2.7216 2.7216 2.7802 2.7802 2.8157 2.8157 4.4111 4.4111 4.5198 4.5198 5.5769 5.5769 5.6251 5.6251 7.2248 7.2248 7.3320 7.3320 7.5606 7.5606 7.6901 7.6901 8.4598 8.4598 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 0.9997 0.9997 0.9976 0.9976 0.9943 0.9943 0.3844 0.3844 0.0083 0.0083 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2700 ( 10578 PWs) bands (ev): -21.9604 -21.9604 -21.9390 -21.9390 -21.9019 -21.9019 -21.9007 -21.9007 -19.6814 -19.6814 -19.6739 -19.6739 -19.6239 -19.6239 -19.6139 -19.6139 -13.8507 -13.8507 -13.8312 -13.8312 -13.8128 -13.8128 -13.7946 -13.7946 -11.5471 -11.5471 -11.4749 -11.4749 -11.4595 -11.4595 -11.3720 -11.3720 -6.7718 -6.7718 -6.7444 -6.7444 -6.6165 -6.6165 -6.5931 -6.5931 -6.0031 -6.0031 -5.9730 -5.9730 -5.8950 -5.8950 -5.8259 -5.8259 -5.7828 -5.7828 -5.7538 -5.7538 -5.6952 -5.6952 -5.6619 -5.6619 -3.4803 -3.4803 -3.3878 -3.3878 -3.3245 -3.3245 -3.2809 -3.2809 -3.0694 -3.0694 -2.9608 -2.9608 -2.6379 -2.6379 -2.6123 -2.6123 -2.0052 -2.0052 -1.9968 -1.9968 -1.8926 -1.8926 -1.8909 -1.8909 0.9357 0.9357 0.9438 0.9438 0.9563 0.9563 0.9896 0.9896 1.5078 1.5078 1.6610 1.6610 1.7531 1.7531 1.7812 1.7812 2.3525 2.3525 2.3858 2.3858 2.5137 2.5137 2.5304 2.5304 2.6355 2.6355 2.6555 2.6555 2.7915 2.7915 2.8121 2.8121 4.7293 4.7293 4.8063 4.8063 5.3090 5.3090 5.3404 5.3404 7.2363 7.2363 7.2817 7.2817 7.6235 7.6235 7.6820 7.6820 8.9440 8.9440 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 0.9972 0.9972 0.9877 0.9877 0.0037 0.0037 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 = 0.0000 0.2333-0.1458 ( 10552 PWs) bands (ev): -21.9587 -21.9587 -21.9354 -21.9354 -21.9063 -21.9063 -21.8966 -21.8966 -19.6915 -19.6915 -19.6734 -19.6734 -19.6384 -19.6384 -19.6002 -19.6002 -13.8680 -13.8680 -13.8548 -13.8548 -13.8052 -13.8052 -13.7785 -13.7785 -11.5871 -11.5871 -11.5021 -11.5021 -11.3906 -11.3906 -11.3029 -11.3029 -6.7837 -6.7837 -6.7216 -6.7216 -6.6316 -6.6316 -6.5952 -6.5952 -5.9889 -5.9889 -5.9664 -5.9664 -5.9254 -5.9254 -5.8277 -5.8277 -5.7738 -5.7738 -5.7445 -5.7445 -5.6881 -5.6881 -5.6683 -5.6683 -3.4815 -3.4815 -3.4211 -3.4211 -3.3312 -3.3312 -3.2848 -3.2848 -3.2463 -3.2463 -3.0844 -3.0844 -2.4897 -2.4897 -2.4453 -2.4453 -2.0722 -2.0722 -2.0048 -2.0048 -1.9733 -1.9733 -1.9086 -1.9086 0.9466 0.9466 0.9648 0.9648 0.9811 0.9811 0.9935 0.9935 1.4494 1.4494 1.6912 1.6912 1.7293 1.7293 1.7708 1.7708 2.4371 2.4371 2.5170 2.5170 2.5726 2.5726 2.5807 2.5807 2.6030 2.6030 2.6380 2.6380 2.8192 2.8192 2.8322 2.8322 4.4143 4.4143 4.4954 4.4954 5.5887 5.5887 5.6330 5.6330 7.1589 7.1589 7.3364 7.3364 7.5853 7.5853 7.6189 7.6189 9.0740 9.0740 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 0.9999 0.9999 0.9997 0.9997 0.9966 0.9966 0.0005 0.0005 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 0.2333 0.1242 ( 10544 PWs) bands (ev): -21.9615 -21.9615 -21.9317 -21.9317 -21.9039 -21.9039 -21.9010 -21.9010 -19.6840 -19.6840 -19.6779 -19.6779 -19.6210 -19.6210 -19.6173 -19.6173 -13.8621 -13.8621 -13.8410 -13.8410 -13.8180 -13.8180 -13.8065 -13.8065 -11.5265 -11.5265 -11.4503 -11.4503 -11.4455 -11.4455 -11.3456 -11.3456 -6.7606 -6.7606 -6.7146 -6.7146 -6.6358 -6.6358 -6.5908 -6.5908 -5.9936 -5.9936 -5.9240 -5.9240 -5.8620 -5.8620 -5.8257 -5.8257 -5.7906 -5.7906 -5.7744 -5.7744 -5.7238 -5.7238 -5.6559 -5.6559 -3.4566 -3.4566 -3.3414 -3.3414 -3.3385 -3.3385 -3.3055 -3.3055 -3.1753 -3.1753 -3.0196 -3.0196 -2.7278 -2.7278 -2.6571 -2.6571 -2.0325 -2.0325 -2.0091 -2.0091 -1.9326 -1.9326 -1.9273 -1.9273 0.9229 0.9229 0.9278 0.9278 0.9386 0.9386 0.9850 0.9850 1.4710 1.4710 1.6424 1.6424 1.7276 1.7276 1.7507 1.7507 2.5102 2.5102 2.5151 2.5151 2.5833 2.5833 2.6532 2.6532 2.6750 2.6750 2.6844 2.6844 2.8430 2.8430 2.8707 2.8707 4.7094 4.7094 4.8121 4.8121 5.2858 5.2858 5.3424 5.3424 7.2175 7.2175 7.3241 7.3241 7.5431 7.5431 7.6358 7.6358 8.9666 8.9666 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 0.9999 0.9999 0.9896 0.9896 0.9503 0.9503 0.9060 0.9060 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2333-0.4158 ( 10559 PWs) bands (ev): -21.9490 -21.9490 -21.9425 -21.9425 -21.9086 -21.9086 -21.8961 -21.8961 -19.6897 -19.6897 -19.6776 -19.6776 -19.6371 -19.6371 -19.6028 -19.6028 -13.8401 -13.8401 -13.8309 -13.8309 -13.8207 -13.8207 -13.7900 -13.7900 -11.5552 -11.5552 -11.4588 -11.4588 -11.4389 -11.4389 -11.3652 -11.3652 -6.7855 -6.7855 -6.7189 -6.7189 -6.6362 -6.6362 -6.6050 -6.6050 -6.0115 -6.0115 -5.9425 -5.9425 -5.8971 -5.8971 -5.8569 -5.8569 -5.7922 -5.7922 -5.7790 -5.7790 -5.7119 -5.7119 -5.6458 -5.6458 -3.4450 -3.4450 -3.3895 -3.3895 -3.3312 -3.3312 -3.2698 -3.2698 -2.9724 -2.9724 -2.9310 -2.9310 -2.6846 -2.6846 -2.6314 -2.6314 -2.0913 -2.0913 -2.0128 -2.0128 -1.9560 -1.9560 -1.9203 -1.9203 0.9584 0.9584 0.9622 0.9622 0.9830 0.9830 1.0002 1.0002 1.6091 1.6091 1.6325 1.6325 1.7035 1.7035 1.8064 1.8064 2.3035 2.3035 2.3998 2.3998 2.5034 2.5034 2.5092 2.5092 2.6343 2.6343 2.6544 2.6544 2.8198 2.8198 2.8370 2.8370 4.7316 4.7316 4.7608 4.7608 5.3108 5.3108 5.3708 5.3708 7.1315 7.1315 7.4089 7.4089 7.5751 7.5751 7.6403 7.6403 9.5703 9.5703 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 0.9887 0.9887 0.0005 0.0005 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 = 0.0000-0.4666 0.2916 ( 10568 PWs) bands (ev): -21.9424 -21.9424 -21.9414 -21.9414 -21.9134 -21.9134 -21.8935 -21.8935 -19.7004 -19.7004 -19.6781 -19.6781 -19.6484 -19.6484 -19.5933 -19.5933 -13.8562 -13.8562 -13.8493 -13.8493 -13.8063 -13.8063 -13.7701 -13.7701 -11.5949 -11.5949 -11.4930 -11.4930 -11.3782 -11.3782 -11.2998 -11.2998 -6.7984 -6.7984 -6.6836 -6.6836 -6.6700 -6.6700 -6.6159 -6.6159 -6.0126 -6.0126 -5.9314 -5.9314 -5.8980 -5.8980 -5.8974 -5.8974 -5.8225 -5.8225 -5.7357 -5.7357 -5.7247 -5.7247 -5.6394 -5.6394 -3.4371 -3.4371 -3.4218 -3.4218 -3.3246 -3.3246 -3.2837 -3.2837 -3.1041 -3.1041 -3.0826 -3.0826 -2.4603 -2.4603 -2.4389 -2.4389 -2.1352 -2.1352 -2.0674 -2.0674 -1.9942 -1.9942 -1.9750 -1.9750 0.9864 0.9864 0.9927 0.9927 1.0070 1.0070 1.0201 1.0201 1.5864 1.5864 1.6467 1.6467 1.7030 1.7030 1.8163 1.8163 2.3100 2.3100 2.4394 2.4394 2.5048 2.5048 2.5440 2.5440 2.5770 2.5770 2.6647 2.6647 2.8341 2.8341 2.8528 2.8528 4.4261 4.4261 4.4608 4.4608 5.5980 5.5980 5.6410 5.6410 7.0964 7.0964 7.4688 7.4688 7.5197 7.5197 7.5922 7.5922 10.0656 10.0656 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 0.9761 0.9761 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4666 0.5615 ( 10552 PWs) bands (ev): -21.9444 -21.9444 -21.9435 -21.9435 -21.9070 -21.9070 -21.8975 -21.8975 -19.6926 -19.6926 -19.6815 -19.6815 -19.6340 -19.6340 -19.6064 -19.6064 -13.8525 -13.8525 -13.8399 -13.8399 -13.8274 -13.8274 -13.8003 -13.8003 -11.5338 -11.5338 -11.4346 -11.4346 -11.4257 -11.4257 -11.3379 -11.3379 -6.7679 -6.7679 -6.7115 -6.7115 -6.6360 -6.6360 -6.6096 -6.6096 -5.9810 -5.9810 -5.9299 -5.9299 -5.8819 -5.8819 -5.8356 -5.8356 -5.7965 -5.7965 -5.7761 -5.7761 -5.7273 -5.7273 -5.6626 -5.6626 -3.4001 -3.4001 -3.3607 -3.3607 -3.3562 -3.3562 -3.2921 -3.2921 -3.0936 -3.0936 -2.9926 -2.9926 -2.7686 -2.7686 -2.6726 -2.6726 -2.0867 -2.0867 -2.0421 -2.0421 -1.9891 -1.9891 -1.9630 -1.9630 0.9308 0.9308 0.9581 0.9581 0.9728 0.9728 0.9908 0.9908 1.5302 1.5302 1.6208 1.6208 1.7036 1.7036 1.7695 1.7695 2.5098 2.5098 2.5288 2.5288 2.5803 2.5803 2.6200 2.6200 2.6515 2.6515 2.6713 2.6713 2.8754 2.8754 2.8911 2.8911 4.7002 4.7002 4.7739 4.7739 5.2946 5.2946 5.3705 5.3705 7.1809 7.1809 7.3611 7.3611 7.5394 7.5394 7.5665 7.5665 9.8469 9.8469 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 0.9991 0.9991 0.9908 0.9908 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10541 PWs) bands (ev): -21.9606 -21.9606 -21.9246 -21.9246 -21.9115 -21.9115 -21.9047 -21.9047 -19.6770 -19.6770 -19.6582 -19.6582 -19.6383 -19.6383 -19.6166 -19.6166 -13.8804 -13.8804 -13.8684 -13.8684 -13.7984 -13.7984 -13.7910 -13.7910 -11.5689 -11.5689 -11.5207 -11.5207 -11.3953 -11.3953 -11.3281 -11.3281 -6.7473 -6.7473 -6.6935 -6.6935 -6.6380 -6.6380 -6.5906 -6.5906 -5.9898 -5.9898 -5.9045 -5.9045 -5.8892 -5.8892 -5.7991 -5.7991 -5.7595 -5.7595 -5.7304 -5.7304 -5.6936 -5.6936 -5.6665 -5.6665 -3.4790 -3.4790 -3.4531 -3.4531 -3.3260 -3.3260 -3.3174 -3.3174 -3.3098 -3.3098 -3.1276 -3.1276 -2.5073 -2.5073 -2.4744 -2.4744 -1.9979 -1.9979 -1.9614 -1.9614 -1.9080 -1.9080 -1.9029 -1.9029 0.8280 0.8280 0.9099 0.9099 0.9473 0.9473 0.9906 0.9906 1.4440 1.4440 1.6642 1.6642 1.6815 1.6815 1.7452 1.7452 2.4887 2.4887 2.5531 2.5531 2.5969 2.5969 2.6121 2.6121 2.6442 2.6442 2.7091 2.7091 2.7172 2.7172 2.7761 2.7761 4.4256 4.4256 4.5011 4.5011 5.5850 5.5850 5.6183 5.6183 7.2751 7.2751 7.3578 7.3578 7.4775 7.4775 7.5675 7.5675 9.0198 9.0198 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 0.9998 0.9998 0.9995 0.9995 0.9946 0.9946 0.6109 0.6109 0.4630 0.4630 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2700 ( 10553 PWs) bands (ev): -21.9513 -21.9513 -21.9334 -21.9334 -21.9093 -21.9093 -21.9056 -21.9056 -19.6745 -19.6745 -19.6652 -19.6652 -19.6338 -19.6338 -19.6229 -19.6229 -13.8519 -13.8519 -13.8392 -13.8392 -13.8084 -13.8084 -13.7967 -13.7967 -11.5384 -11.5384 -11.4892 -11.4892 -11.4492 -11.4492 -11.3897 -11.3897 -6.7498 -6.7498 -6.7253 -6.7253 -6.6298 -6.6298 -6.5972 -6.5972 -5.9852 -5.9852 -5.9488 -5.9488 -5.8781 -5.8781 -5.8160 -5.8160 -5.7794 -5.7794 -5.7531 -5.7531 -5.6871 -5.6871 -5.6643 -5.6643 -3.4560 -3.4560 -3.3794 -3.3794 -3.3410 -3.3410 -3.3011 -3.3011 -3.0500 -3.0500 -2.9660 -2.9660 -2.6348 -2.6348 -2.6134 -2.6134 -2.0111 -2.0111 -1.9935 -1.9935 -1.9071 -1.9071 -1.8978 -1.8978 0.8770 0.8770 0.9315 0.9315 0.9512 0.9512 0.9846 0.9846 1.5427 1.5427 1.6583 1.6583 1.7096 1.7096 1.7526 1.7526 2.3511 2.3511 2.3836 2.3836 2.4784 2.4784 2.5163 2.5163 2.6371 2.6371 2.6581 2.6581 2.7455 2.7455 2.7858 2.7858 4.7387 4.7387 4.7925 4.7925 5.3131 5.3131 5.3365 5.3365 7.2631 7.2631 7.2901 7.2901 7.5799 7.5799 7.6105 7.6105 9.3936 9.3936 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 0.9968 0.9968 0.9852 0.9852 0.0975 0.0975 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333-0.1458 ( 10535 PWs) bands (ev): -21.9504 -21.9504 -21.9300 -21.9300 -21.9125 -21.9125 -21.9018 -21.9018 -19.6858 -19.6858 -19.6623 -19.6623 -19.6482 -19.6482 -19.6106 -19.6106 -13.8700 -13.8700 -13.8607 -13.8607 -13.8009 -13.8009 -13.7822 -13.7822 -11.5738 -11.5738 -11.5145 -11.5145 -11.3847 -11.3847 -11.3224 -11.3224 -6.7573 -6.7573 -6.7106 -6.7106 -6.6390 -6.6390 -6.6074 -6.6074 -5.9818 -5.9818 -5.9327 -5.9327 -5.9043 -5.9043 -5.8202 -5.8202 -5.7884 -5.7884 -5.7349 -5.7349 -5.6769 -5.6769 -5.6556 -5.6556 -3.4658 -3.4658 -3.4244 -3.4244 -3.3270 -3.3270 -3.3046 -3.3046 -3.2192 -3.2192 -3.0918 -3.0918 -2.4837 -2.4837 -2.4510 -2.4510 -2.0815 -2.0815 -2.0270 -2.0270 -1.9678 -1.9678 -1.9175 -1.9175 0.8608 0.8608 0.9186 0.9186 0.9894 0.9894 1.0208 1.0208 1.4943 1.4943 1.6609 1.6609 1.7037 1.7037 1.7548 1.7548 2.4504 2.4504 2.4997 2.4997 2.5560 2.5560 2.5950 2.5950 2.6046 2.6046 2.6357 2.6357 2.7504 2.7504 2.7910 2.7910 4.4230 4.4230 4.4796 4.4796 5.5956 5.5956 5.6265 5.6265 7.1953 7.1953 7.3258 7.3258 7.5532 7.5532 7.6004 7.6004 9.4341 9.4341 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 0.9999 0.9999 0.9997 0.9997 0.9971 0.9971 0.0700 0.0700 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333 0.1242 ( 10545 PWs) bands (ev): -21.9522 -21.9522 -21.9277 -21.9277 -21.9086 -21.9086 -21.9072 -21.9072 -19.6765 -19.6765 -19.6691 -19.6691 -19.6317 -19.6317 -19.6264 -19.6264 -13.8634 -13.8634 -13.8494 -13.8494 -13.8148 -13.8148 -13.8073 -13.8073 -11.5172 -11.5172 -11.4626 -11.4626 -11.4353 -11.4353 -11.3654 -11.3654 -6.7358 -6.7358 -6.6994 -6.6994 -6.6432 -6.6432 -6.6051 -6.6051 -5.9659 -5.9659 -5.9116 -5.9116 -5.8751 -5.8751 -5.8103 -5.8103 -5.7875 -5.7875 -5.7516 -5.7516 -5.6951 -5.6951 -5.6653 -5.6653 -3.4341 -3.4341 -3.3625 -3.3625 -3.3287 -3.3287 -3.3062 -3.3062 -3.1558 -3.1558 -3.0351 -3.0351 -2.7213 -2.7213 -2.6655 -2.6655 -2.0357 -2.0357 -2.0066 -2.0066 -1.9505 -1.9505 -1.9380 -1.9380 0.8676 0.8676 0.9288 0.9288 0.9376 0.9376 0.9591 0.9591 1.4966 1.4966 1.6375 1.6375 1.6770 1.6770 1.7253 1.7253 2.4936 2.4936 2.5202 2.5202 2.5631 2.5631 2.6349 2.6349 2.6760 2.6760 2.6963 2.6963 2.7987 2.7987 2.8393 2.8393 4.7248 4.7248 4.7955 4.7955 5.2965 5.2965 5.3353 5.3353 7.2574 7.2574 7.3533 7.3533 7.4894 7.4894 7.5717 7.5717 9.4115 9.4115 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 0.9973 0.9973 0.9467 0.9467 0.8008 0.8008 0.0022 0.0022 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 = 0.2500 0.2333-0.4158 ( 10551 PWs) bands (ev): -21.9413 -21.9413 -21.9370 -21.9370 -21.9125 -21.9125 -21.9031 -21.9031 -19.6835 -19.6835 -19.6669 -19.6669 -19.6463 -19.6463 -19.6141 -19.6141 -13.8424 -13.8424 -13.8375 -13.8375 -13.8143 -13.8143 -13.7944 -13.7944 -11.5429 -11.5429 -11.4764 -11.4764 -11.4321 -11.4321 -11.3796 -11.3796 -6.7558 -6.7558 -6.7111 -6.7111 -6.6470 -6.6470 -6.6138 -6.6138 -5.9756 -5.9756 -5.9425 -5.9425 -5.8803 -5.8803 -5.8455 -5.8455 -5.8050 -5.8050 -5.7519 -5.7519 -5.6859 -5.6859 -5.6614 -5.6614 -3.4294 -3.4294 -3.3763 -3.3763 -3.3414 -3.3414 -3.2943 -3.2943 -2.9617 -2.9617 -2.9253 -2.9253 -2.6763 -2.6763 -2.6355 -2.6355 -2.0831 -2.0831 -2.0320 -2.0320 -1.9678 -1.9678 -1.9311 -1.9311 0.9036 0.9036 0.9279 0.9279 0.9812 0.9812 1.0095 1.0095 1.6055 1.6055 1.6453 1.6453 1.6869 1.6869 1.7653 1.7653 2.3190 2.3190 2.3942 2.3942 2.4733 2.4733 2.4937 2.4937 2.6297 2.6297 2.6754 2.6754 2.7722 2.7722 2.7998 2.7998 4.7321 4.7321 4.7546 4.7546 5.3203 5.3203 5.3622 5.3622 7.1797 7.1797 7.3847 7.3847 7.5200 7.5200 7.6364 7.6364 9.9480 9.9484 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 0.9981 0.9981 0.9489 0.9489 0.0150 0.0150 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 = 0.2500-0.4666 0.2916 ( 10534 PWs) bands (ev): -21.9375 -21.9375 -21.9346 -21.9346 -21.9161 -21.9161 -21.9000 -21.9000 -19.6949 -19.6949 -19.6654 -19.6654 -19.6581 -19.6581 -19.6055 -19.6055 -13.8586 -13.8586 -13.8536 -13.8536 -13.8012 -13.8012 -13.7757 -13.7757 -11.5792 -11.5792 -11.5084 -11.5084 -11.3739 -11.3739 -11.3170 -11.3170 -6.7631 -6.7631 -6.6893 -6.6893 -6.6739 -6.6739 -6.6299 -6.6299 -5.9734 -5.9734 -5.9236 -5.9236 -5.9096 -5.9096 -5.8764 -5.8764 -5.8158 -5.8158 -5.7255 -5.7255 -5.6837 -5.6837 -5.6556 -5.6556 -3.4375 -3.4375 -3.4155 -3.4155 -3.3171 -3.3171 -3.3072 -3.3072 -3.0912 -3.0912 -3.0632 -3.0632 -2.4573 -2.4573 -2.4417 -2.4417 -2.1412 -2.1412 -2.0948 -2.0948 -2.0013 -2.0013 -1.9826 -1.9826 0.8912 0.8912 0.9313 0.9313 1.0338 1.0338 1.0498 1.0498 1.6017 1.6017 1.6362 1.6362 1.7070 1.7070 1.7805 1.7805 2.3474 2.3474 2.4357 2.4357 2.4790 2.4790 2.5276 2.5276 2.5823 2.5823 2.6831 2.6831 2.7696 2.7696 2.8030 2.8030 4.4254 4.4254 4.4516 4.4516 5.6046 5.6046 5.6348 5.6348 7.1457 7.1457 7.3948 7.3948 7.5050 7.5050 7.6340 7.6340 10.0790 10.0791 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 0.9135 0.9135 0.0179 0.0179 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4666 0.5615 ( 10543 PWs) bands (ev): -21.9385 -21.9385 -21.9367 -21.9367 -21.9113 -21.9113 -21.9035 -21.9035 -19.6855 -19.6855 -19.6708 -19.6708 -19.6440 -19.6440 -19.6177 -19.6177 -13.8546 -13.8546 -13.8472 -13.8472 -13.8216 -13.8216 -13.8040 -13.8040 -11.5206 -11.5206 -11.4515 -11.4515 -11.4174 -11.4174 -11.3550 -11.3550 -6.7405 -6.7405 -6.7006 -6.7006 -6.6475 -6.6475 -6.6231 -6.6231 -5.9525 -5.9525 -5.9201 -5.9201 -5.8768 -5.8768 -5.8407 -5.8407 -5.8052 -5.8052 -5.7520 -5.7520 -5.6849 -5.6849 -5.6612 -5.6612 -3.3929 -3.3929 -3.3739 -3.3739 -3.3339 -3.3339 -3.2992 -3.2992 -3.0825 -3.0825 -2.9992 -2.9992 -2.7562 -2.7562 -2.6833 -2.6833 -2.0941 -2.0941 -2.0590 -2.0590 -1.9960 -1.9960 -1.9716 -1.9716 0.8963 0.8963 0.9204 0.9204 0.9678 0.9678 0.9847 0.9847 1.5412 1.5412 1.6129 1.6129 1.6757 1.6757 1.7339 1.7339 2.5072 2.5072 2.5215 2.5215 2.5707 2.5707 2.5966 2.5966 2.6612 2.6612 2.6955 2.6955 2.8286 2.8286 2.8490 2.8490 4.7112 4.7112 4.7616 4.7616 5.3078 5.3078 5.3600 5.3600 7.2174 7.2174 7.3572 7.3572 7.4992 7.4992 7.5807 7.5807 9.9833 9.9833 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 0.9998 0.9998 0.9815 0.9815 0.8091 0.8091 0.0002 0.0002 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 =-0.5000 0.0000 0.0000 ( 10552 PWs) bands (ev): -21.9364 -21.9364 -21.9364 -21.9364 -21.9131 -21.9131 -21.9131 -21.9131 -19.6597 -19.6597 -19.6597 -19.6597 -19.6370 -19.6370 -19.6370 -19.6370 -13.8787 -13.8787 -13.8787 -13.8787 -13.7941 -13.7941 -13.7941 -13.7941 -11.5436 -11.5436 -11.5436 -11.5436 -11.3693 -11.3693 -11.3693 -11.3693 -6.6968 -6.6968 -6.6968 -6.6968 -6.6264 -6.6264 -6.6264 -6.6264 -5.9388 -5.9388 -5.9388 -5.9388 -5.8264 -5.8264 -5.8264 -5.8264 -5.7372 -5.7372 -5.7372 -5.7372 -5.6750 -5.6750 -5.6750 -5.6750 -3.4547 -3.4547 -3.4547 -3.4547 -3.3207 -3.3207 -3.3207 -3.3207 -3.2239 -3.2239 -3.2239 -3.2239 -2.4902 -2.4902 -2.4902 -2.4902 -1.9879 -1.9879 -1.9879 -1.9879 -1.9083 -1.9083 -1.9083 -1.9083 0.8018 0.8018 0.8018 0.8018 0.9865 0.9865 0.9865 0.9865 1.5543 1.5543 1.5543 1.5543 1.7009 1.7009 1.7009 1.7009 2.5289 2.5289 2.5289 2.5289 2.5994 2.5994 2.5994 2.5994 2.6583 2.6583 2.6583 2.6583 2.6959 2.6959 2.6959 2.6959 4.4619 4.4619 4.4619 4.4619 5.6021 5.6021 5.6021 5.6021 7.3350 7.3350 7.3350 7.3350 7.4906 7.4906 7.4906 7.4906 9.8809 9.8809 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 0.9998 0.9998 0.9998 0.9998 0.9850 0.9850 0.9850 0.9850 0.8047 0.8047 0.8047 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2700 ( 10530 PWs) bands (ev): -21.9313 -21.9313 -21.9313 -21.9313 -21.9174 -21.9174 -21.9174 -21.9174 -19.6556 -19.6556 -19.6556 -19.6556 -19.6443 -19.6443 -19.6443 -19.6443 -13.8496 -13.8496 -13.8496 -13.8496 -13.8021 -13.8021 -13.8020 -13.8020 -11.5168 -11.5168 -11.5138 -11.5138 -11.4257 -11.4257 -11.4233 -11.4233 -6.7243 -6.7243 -6.6855 -6.6855 -6.6624 -6.6624 -6.6067 -6.6067 -5.9675 -5.9675 -5.9032 -5.9032 -5.8949 -5.8949 -5.8219 -5.8219 -5.7311 -5.7311 -5.7266 -5.7266 -5.6951 -5.6951 -5.6928 -5.6928 -3.4002 -3.4002 -3.3999 -3.3999 -3.3430 -3.3430 -3.3365 -3.3365 -3.0086 -3.0086 -2.9955 -2.9955 -2.6268 -2.6268 -2.6184 -2.6184 -1.9970 -1.9970 -1.9935 -1.9935 -1.9283 -1.9283 -1.9146 -1.9146 0.8609 0.8609 0.8647 0.8647 0.9635 0.9635 0.9719 0.9719 1.6109 1.6109 1.6154 1.6154 1.6958 1.6958 1.7001 1.7001 2.3646 2.3646 2.3743 2.3743 2.4650 2.4650 2.4733 2.4733 2.6500 2.6500 2.6591 2.6591 2.7211 2.7211 2.7312 2.7312 4.7637 4.7637 4.7637 4.7637 5.3248 5.3248 5.3248 5.3248 7.3064 7.3064 7.3066 7.3066 7.5418 7.5418 7.5458 7.5458 10.1352 10.1360 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 0.9918 0.9918 0.9840 0.9840 0.3922 0.3922 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333-0.1458 ( 10534 PWs) bands (ev): -21.9319 -21.9319 -21.9319 -21.9319 -21.9143 -21.9143 -21.9143 -21.9143 -19.6691 -19.6691 -19.6690 -19.6690 -19.6362 -19.6362 -19.6361 -19.6361 -13.8693 -13.8693 -13.8691 -13.8691 -13.7915 -13.7915 -13.7913 -13.7913 -11.5443 -11.5443 -11.5422 -11.5422 -11.3613 -11.3613 -11.3602 -11.3602 -6.7258 -6.7258 -6.6753 -6.6753 -6.6733 -6.6733 -6.6223 -6.6223 -5.9694 -5.9694 -5.9058 -5.9058 -5.8848 -5.8848 -5.8503 -5.8503 -5.7251 -5.7251 -5.7180 -5.7180 -5.6931 -5.6931 -5.6601 -5.6601 -3.4404 -3.4404 -3.4381 -3.4381 -3.3262 -3.3262 -3.3107 -3.3107 -3.1581 -3.1581 -3.1434 -3.1434 -2.4691 -2.4691 -2.4647 -2.4647 -2.0680 -2.0680 -2.0642 -2.0642 -1.9521 -1.9521 -1.9437 -1.9437 0.8261 0.8261 0.8270 0.8270 1.0168 1.0168 1.0202 1.0202 1.5817 1.5817 1.5828 1.5828 1.7099 1.7099 1.7111 1.7111 2.4791 2.4791 2.4822 2.4822 2.5819 2.5819 2.5824 2.5824 2.6281 2.6281 2.6352 2.6352 2.6886 2.6886 2.6928 2.6928 4.4482 4.4482 4.4483 4.4483 5.6111 5.6111 5.6113 5.6113 7.2873 7.2873 7.2875 7.2875 7.5406 7.5406 7.5427 7.5427 10.0655 10.0663 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 0.9999 0.9999 0.9999 0.9999 0.9983 0.9983 0.9972 0.9972 0.8759 0.8759 0.8382 0.8382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333 0.1242 ( 10546 PWs) bands (ev): -21.9313 -21.9313 -21.9313 -21.9313 -21.9154 -21.9154 -21.9154 -21.9154 -19.6559 -19.6559 -19.6559 -19.6559 -19.6477 -19.6477 -19.6477 -19.6477 -13.8609 -13.8609 -13.8605 -13.8605 -13.8104 -13.8104 -13.8103 -13.8103 -11.4912 -11.4912 -11.4909 -11.4909 -11.4059 -11.4059 -11.4053 -11.4053 -6.6929 -6.6929 -6.6902 -6.6902 -6.6412 -6.6412 -6.6406 -6.6406 -5.9259 -5.9259 -5.9224 -5.9224 -5.8482 -5.8482 -5.8382 -5.8382 -5.7507 -5.7507 -5.7417 -5.7417 -5.6894 -5.6894 -5.6582 -5.6582 -3.3925 -3.3925 -3.3877 -3.3877 -3.3254 -3.3254 -3.3117 -3.3117 -3.0954 -3.0954 -3.0945 -3.0945 -2.6948 -2.6948 -2.6932 -2.6932 -2.0241 -2.0241 -2.0187 -2.0187 -1.9621 -1.9621 -1.9565 -1.9565 0.8540 0.8540 0.8578 0.8578 0.9476 0.9476 0.9525 0.9525 1.5673 1.5673 1.5689 1.5689 1.6711 1.6711 1.6723 1.6723 2.4917 2.4917 2.4999 2.4999 2.5702 2.5702 2.5802 2.5802 2.7212 2.7212 2.7348 2.7348 2.7506 2.7506 2.7637 2.7637 4.7597 4.7597 4.7600 4.7600 5.3172 5.3172 5.3173 5.3173 7.3235 7.3235 7.3250 7.3250 7.5028 7.5028 7.5046 7.5046 10.1773 10.1790 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 0.3912 0.3912 0.1919 0.1919 0.0690 0.0690 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333-0.4158 ( 10520 PWs) bands (ev): -21.9274 -21.9274 -21.9274 -21.9274 -21.9183 -21.9183 -21.9183 -21.9183 -19.6663 -19.6663 -19.6663 -19.6663 -19.6409 -19.6409 -19.6408 -19.6408 -13.8435 -13.8435 -13.8434 -13.8434 -13.8044 -13.8044 -13.8043 -13.8043 -11.5129 -11.5129 -11.5105 -11.5105 -11.4112 -11.4112 -11.4093 -11.4093 -6.7203 -6.7203 -6.6870 -6.6870 -6.6704 -6.6704 -6.6322 -6.6322 -5.9478 -5.9478 -5.9162 -5.9162 -5.8952 -5.8952 -5.8403 -5.8403 -5.7548 -5.7548 -5.7508 -5.7508 -5.6814 -5.6814 -5.6734 -5.6734 -3.3945 -3.3945 -3.3900 -3.3900 -3.3327 -3.3327 -3.3267 -3.3267 -2.9389 -2.9389 -2.9299 -2.9299 -2.6569 -2.6569 -2.6507 -2.6507 -2.0735 -2.0735 -2.0721 -2.0721 -1.9594 -1.9594 -1.9478 -1.9478 0.8749 0.8749 0.8783 0.8783 0.9898 0.9898 0.9969 0.9969 1.6208 1.6208 1.6247 1.6247 1.7006 1.7006 1.7044 1.7044 2.3685 2.3685 2.3763 2.3763 2.4509 2.4509 2.4590 2.4590 2.6607 2.6607 2.6701 2.6701 2.7318 2.7318 2.7418 2.7418 4.7405 4.7405 4.7407 4.7407 5.3416 5.3416 5.3419 5.3419 7.2822 7.2822 7.2828 7.2828 7.5633 7.5633 7.5666 7.5666 10.2951 10.2972 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 0.9821 0.9821 0.9648 0.9648 0.2272 0.2272 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4666 0.2916 ( 10540 PWs) bands (ev): -21.9278 -21.9278 -21.9278 -21.9278 -21.9151 -21.9151 -21.9151 -21.9151 -19.6785 -19.6785 -19.6785 -19.6785 -19.6353 -19.6353 -19.6353 -19.6353 -13.8594 -13.8594 -13.8594 -13.8594 -13.7889 -13.7889 -13.7889 -13.7889 -11.5433 -11.5433 -11.5433 -11.5433 -11.3522 -11.3522 -11.3522 -11.3522 -6.7035 -6.7035 -6.7035 -6.7035 -6.6685 -6.6685 -6.6685 -6.6685 -5.9297 -5.9297 -5.9297 -5.9297 -5.8891 -5.8891 -5.8891 -5.8891 -5.7518 -5.7518 -5.7518 -5.7518 -5.6626 -5.6626 -5.6626 -5.6626 -3.4296 -3.4296 -3.4296 -3.4296 -3.3103 -3.3103 -3.3103 -3.3103 -3.0605 -3.0605 -3.0605 -3.0605 -2.4489 -2.4489 -2.4489 -2.4489 -2.1534 -2.1534 -2.1534 -2.1534 -1.9853 -1.9853 -1.9853 -1.9853 0.8492 0.8492 0.8492 0.8492 1.0534 1.0534 1.0534 1.0534 1.6228 1.6228 1.6228 1.6228 1.7235 1.7235 1.7235 1.7235 2.4233 2.4233 2.4233 2.4233 2.4847 2.4847 2.4847 2.4847 2.6474 2.6474 2.6474 2.6474 2.7123 2.7123 2.7123 2.7123 4.4338 4.4338 4.4338 4.4338 5.6201 5.6201 5.6201 5.6201 7.2577 7.2577 7.2577 7.2577 7.5788 7.5788 7.5788 7.5788 10.2352 10.2352 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 0.9932 0.9932 0.9932 0.9932 0.5531 0.5531 0.5531 0.5531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4666 0.5615 ( 10536 PWs) bands (ev): -21.9270 -21.9270 -21.9270 -21.9270 -21.9168 -21.9168 -21.9168 -21.9168 -19.6664 -19.6664 -19.6663 -19.6663 -19.6445 -19.6445 -19.6445 -19.6445 -13.8549 -13.8549 -13.8546 -13.8546 -13.8126 -13.8126 -13.8124 -13.8124 -11.4875 -11.4875 -11.4873 -11.4873 -11.3912 -11.3912 -11.3911 -11.3911 -6.6917 -6.6917 -6.6857 -6.6857 -6.6744 -6.6744 -6.6465 -6.6465 -5.9151 -5.9151 -5.9061 -5.9061 -5.8841 -5.8841 -5.8788 -5.8788 -5.7342 -5.7342 -5.7339 -5.7339 -5.6913 -5.6913 -5.6529 -5.6529 -3.3865 -3.3865 -3.3733 -3.3733 -3.3185 -3.3185 -3.3081 -3.3081 -3.0410 -3.0410 -3.0371 -3.0371 -2.7189 -2.7189 -2.7186 -2.7186 -2.0939 -2.0939 -2.0890 -2.0890 -1.9915 -1.9915 -1.9908 -1.9908 0.8693 0.8693 0.8737 0.8737 0.9712 0.9712 0.9747 0.9747 1.5759 1.5759 1.5762 1.5762 1.6731 1.6731 1.6745 1.6745 2.5114 2.5114 2.5209 2.5209 2.5546 2.5546 2.5631 2.5631 2.7228 2.7228 2.7371 2.7371 2.7559 2.7559 2.7706 2.7706 4.7357 4.7357 4.7357 4.7357 5.3350 5.3350 5.3354 5.3354 7.2982 7.2982 7.3000 7.3000 7.5271 7.5271 7.5282 7.5282 10.3495 10.3529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3634 0.3634 0.1670 0.1670 0.0479 0.0479 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7152 ev ! total energy = -624.15862238 Ry Harris-Foulkes estimate = -624.15862238 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -239.71040849 Ry hartree contribution = 169.40027524 Ry xc contribution = -164.27051310 Ry ewald contribution = -389.57666955 Ry smearing contrib. (-TS) = -0.00130647 Ry convergence has been achieved in 17 iterations Writing output data file RbO3.save init_run : 5.46s CPU 5.65s WALL ( 1 calls) electrons : 264.39s CPU 266.87s WALL ( 1 calls) Called by init_run: wfcinit : 5.07s CPU 5.19s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 227.82s CPU 229.84s WALL ( 17 calls) sum_band : 34.69s CPU 35.11s WALL ( 17 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.16s CPU 0.16s WALL ( 18 calls) newd : 1.51s CPU 1.54s WALL ( 18 calls) mix_rho : 0.14s CPU 0.15s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 735 calls) cegterg : 224.21s CPU 226.07s WALL ( 357 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.33s WALL ( 357 calls) addusdens : 0.92s CPU 0.92s WALL ( 17 calls) Called by *egterg: h_psi : 151.58s CPU 153.41s WALL ( 1372 calls) s_psi : 9.03s CPU 9.05s WALL ( 1372 calls) g_psi : 0.14s CPU 0.13s WALL ( 994 calls) cdiaghg : 48.92s CPU 48.99s WALL ( 1351 calls) cegterg:over : 7.72s CPU 7.73s WALL ( 994 calls) cegterg:upda : 4.43s CPU 4.45s WALL ( 994 calls) cegterg:last : 1.96s CPU 1.96s WALL ( 357 calls) cdiaghg:chol : 1.84s CPU 1.85s WALL ( 1351 calls) cdiaghg:inve : 1.40s CPU 1.35s WALL ( 1351 calls) cdiaghg:para : 3.27s CPU 3.29s WALL ( 2702 calls) Called by h_psi: h_psi:vloc : 135.75s CPU 137.48s WALL ( 1372 calls) h_psi:vnl : 15.62s CPU 15.68s WALL ( 1372 calls) add_vuspsi : 7.70s CPU 7.67s WALL ( 1372 calls) General routines calbec : 11.09s CPU 11.19s WALL ( 1729 calls) fft : 0.52s CPU 0.53s WALL ( 542 calls) ffts : 0.09s CPU 0.09s WALL ( 140 calls) fftw : 156.96s CPU 159.16s WALL ( 562024 calls) interpolate : 0.22s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 104.00s CPU 105.74s WALL ( 562706 calls) PWSCF : 4m39.55s CPU 4m46.12s WALL This run was terminated on: 8:38: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=