Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:52:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 24 6 2785 1197 170 Max 44 25 7 2794 1227 183 Sum 3133 1795 501 200757 87531 12855 bravais-lattice index = 14 lattice parameter (alat) = 9.9778 a.u. unit-cell volume = 2010.4441 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.977753 celldm(2)= 1.210227 celldm(3)= 1.672348 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.210227 0.000000 ) a(3) = ( 0.000000 0.000000 1.672348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.826291 -0.000000 ) b(3) = ( 0.000000 0.000000 0.597961 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6051136 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8361742 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6051136 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8361742 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6051136 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8361742 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6051136 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8361742 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1993205), wk = 0.0333333 k( 3) = ( 0.0000000 0.2065728 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2065728 0.1993205), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4131455 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4131455 0.1993205), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1993205), wk = 0.0666667 k( 9) = ( 0.2000000 0.2065728 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2065728 0.1993205), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4131455 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4131455 0.1993205), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1993205), wk = 0.0666667 k( 15) = ( 0.4000000 0.2065728 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2065728 0.1993205), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4131455 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4131455 0.1993205), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 200757 G-vectors FFT dimensions: ( 60, 72, 100) Smooth grid: 87531 G-vectors FFT dimensions: ( 45, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 314, 154) NL pseudopotentials 0.87 Mb ( 157, 364) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2787) G-vector shells 0.01 Mb ( 1415) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 314, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.71 Mb ( 364, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.93166, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 30.1 secs total energy = -688.21737020 Ry Harris-Foulkes estimate = -691.29021160 Ry estimated scf accuracy < 4.31217644 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 46.4 secs total energy = -689.17669190 Ry Harris-Foulkes estimate = -690.98240089 Ry estimated scf accuracy < 3.57771831 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 1.2 total cpu time spent up to now is 55.8 secs total energy = -689.36837652 Ry Harris-Foulkes estimate = -689.56297755 Ry estimated scf accuracy < 0.35049896 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 4.5 total cpu time spent up to now is 77.0 secs total energy = -690.00002936 Ry Harris-Foulkes estimate = -690.20708696 Ry estimated scf accuracy < 0.77377104 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.1 total cpu time spent up to now is 86.6 secs total energy = -689.91040062 Ry Harris-Foulkes estimate = -690.01768111 Ry estimated scf accuracy < 0.35434250 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 99.3 secs total energy = -689.97279353 Ry Harris-Foulkes estimate = -689.97968690 Ry estimated scf accuracy < 0.01857972 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 7.2 total cpu time spent up to now is 115.3 secs total energy = -689.97556950 Ry Harris-Foulkes estimate = -689.97588466 Ry estimated scf accuracy < 0.00273560 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 7.4 total cpu time spent up to now is 137.1 secs total energy = -689.97636487 Ry Harris-Foulkes estimate = -689.97673381 Ry estimated scf accuracy < 0.00109839 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 147.8 secs total energy = -689.97638922 Ry Harris-Foulkes estimate = -689.97644864 Ry estimated scf accuracy < 0.00026809 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 160.8 secs total energy = -689.97643107 Ry Harris-Foulkes estimate = -689.97643729 Ry estimated scf accuracy < 0.00006916 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 2.7 total cpu time spent up to now is 172.5 secs total energy = -689.97641998 Ry Harris-Foulkes estimate = -689.97643511 Ry estimated scf accuracy < 0.00004712 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.7 total cpu time spent up to now is 184.1 secs total energy = -689.97642385 Ry Harris-Foulkes estimate = -689.97642555 Ry estimated scf accuracy < 0.00000939 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-09, avg # of iterations = 3.3 total cpu time spent up to now is 198.8 secs total energy = -689.97642563 Ry Harris-Foulkes estimate = -689.97642628 Ry estimated scf accuracy < 0.00000171 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.7 total cpu time spent up to now is 210.4 secs total energy = -689.97642579 Ry Harris-Foulkes estimate = -689.97642587 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 4.2 total cpu time spent up to now is 230.1 secs total energy = -689.97642594 Ry Harris-Foulkes estimate = -689.97642595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 239.7 secs total energy = -689.97642593 Ry Harris-Foulkes estimate = -689.97642594 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 257.5 secs total energy = -689.97642594 Ry Harris-Foulkes estimate = -689.97642594 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 267.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10931 PWs) bands (ev): -20.4692 -20.4692 -20.3890 -20.3890 -19.4613 -19.4613 -19.4097 -19.4097 -17.3675 -17.3675 -17.2580 -17.2580 -17.0928 -17.0928 -17.0925 -17.0925 -14.6917 -14.6917 -14.5934 -14.5934 -14.5484 -14.5484 -14.4681 -14.4681 -13.5092 -13.5092 -13.4497 -13.4497 -13.3296 -13.3296 -13.3229 -13.3229 -7.8362 -7.8362 -7.6985 -7.6985 -6.9410 -6.9410 -6.7257 -6.7257 -6.4223 -6.4223 -6.3397 -6.3397 -5.4537 -5.4537 -5.3509 -5.3509 -4.8382 -4.8382 -4.7234 -4.7234 -4.7034 -4.7034 -4.6313 -4.6313 -1.6769 -1.6769 -1.1978 -1.1978 -0.9942 -0.9942 -0.7884 -0.7884 -0.5947 -0.5947 -0.4215 -0.4215 -0.3888 -0.3888 -0.3509 -0.3509 -0.0511 -0.0511 -0.0275 -0.0275 0.0595 0.0595 0.1757 0.1757 0.5621 0.5621 0.5710 0.5710 0.6170 0.6170 0.7704 0.7704 2.7324 2.7324 2.9188 2.9188 3.0572 3.0572 3.0823 3.0823 3.1469 3.1469 3.1627 3.1627 3.3752 3.3752 3.3842 3.3842 3.5623 3.5623 3.5916 3.5916 3.6596 3.6596 3.7757 3.7757 3.9048 3.9048 4.1611 4.1611 4.2276 4.2276 4.4437 4.4437 5.1808 5.1808 5.5883 5.5883 5.6235 5.6235 5.6780 5.6780 10.1409 10.1409 10.1899 10.1899 11.1415 11.1415 11.1658 11.1658 11.2870 11.2870 11.3539 11.3539 11.5173 11.5173 12.0822 12.0822 12.1209 12.1209 12.2952 12.2952 12.7928 12.7928 13.0441 13.0441 13.0618 13.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1993 ( 10928 PWs) bands (ev): -20.4502 -20.4502 -20.4102 -20.4102 -19.4473 -19.4473 -19.4216 -19.4216 -17.3409 -17.3409 -17.2863 -17.2863 -17.0921 -17.0921 -17.0921 -17.0921 -14.6752 -14.6752 -14.6324 -14.6324 -14.5139 -14.5139 -14.4801 -14.4801 -13.4953 -13.4953 -13.4661 -13.4661 -13.3259 -13.3259 -13.3230 -13.3230 -7.8037 -7.8037 -7.7351 -7.7351 -6.8880 -6.8880 -6.7809 -6.7809 -6.4010 -6.4010 -6.3599 -6.3599 -5.4240 -5.4240 -5.3707 -5.3707 -4.8398 -4.8398 -4.7879 -4.7879 -4.6673 -4.6673 -4.6255 -4.6255 -1.5621 -1.5621 -1.3258 -1.3258 -0.8978 -0.8978 -0.7989 -0.7989 -0.6040 -0.6040 -0.5269 -0.5269 -0.3236 -0.3236 -0.2933 -0.2933 -0.0452 -0.0452 -0.0336 -0.0336 0.0913 0.0913 0.1545 0.1545 0.4854 0.4854 0.5600 0.5600 0.6853 0.6853 0.7445 0.7445 2.7895 2.7895 2.8197 2.8197 2.8366 2.8366 3.0020 3.0020 3.1857 3.1857 3.2927 3.2927 3.3553 3.3553 3.4331 3.4331 3.5393 3.5393 3.5869 3.5869 3.7081 3.7081 3.7702 3.7702 4.0003 4.0003 4.1171 4.1171 4.3093 4.3093 4.4154 4.4154 5.2544 5.2544 5.4499 5.4499 5.6436 5.6436 5.7140 5.7140 10.3570 10.3570 10.3747 10.3747 10.7581 10.7581 10.9578 10.9578 11.5325 11.5325 11.5824 11.5824 11.6907 11.6907 11.9171 11.9171 12.0479 12.0479 12.1139 12.1139 12.3661 12.3661 12.5446 12.5446 13.2834 13.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066-0.0000 ( 10918 PWs) bands (ev): -20.4574 -20.4574 -20.4007 -20.4007 -19.4537 -19.4537 -19.4172 -19.4172 -17.3515 -17.3515 -17.2739 -17.2739 -17.0935 -17.0935 -17.0935 -17.0935 -14.6776 -14.6776 -14.6081 -14.6081 -14.5367 -14.5367 -14.4799 -14.4799 -13.4981 -13.4981 -13.4554 -13.4554 -13.3314 -13.3314 -13.3272 -13.3272 -7.8166 -7.8166 -7.7193 -7.7193 -6.9116 -6.9116 -6.7593 -6.7593 -6.4100 -6.4100 -6.3521 -6.3521 -5.4311 -5.4311 -5.3590 -5.3590 -4.8344 -4.8344 -4.7504 -4.7504 -4.6916 -4.6916 -4.6232 -4.6232 -1.5094 -1.5094 -1.1817 -1.1817 -0.9112 -0.9112 -0.7960 -0.7960 -0.7225 -0.7225 -0.6412 -0.6412 -0.3346 -0.3346 -0.2931 -0.2931 -0.0470 -0.0470 -0.0339 -0.0339 0.0638 0.0638 0.1487 0.1487 0.5057 0.5057 0.5337 0.5337 0.6537 0.6537 0.7609 0.7609 2.7949 2.7949 2.8782 2.8782 2.9783 2.9783 3.0417 3.0417 3.1808 3.1808 3.2431 3.2431 3.3578 3.3578 3.3796 3.3796 3.5497 3.5497 3.5771 3.5771 3.7651 3.7651 3.8500 3.8500 3.9550 3.9550 4.1167 4.1167 4.1427 4.1427 4.3622 4.3622 5.2373 5.2373 5.5149 5.5149 5.6425 5.6425 5.6714 5.6714 10.3458 10.3458 10.3932 10.3932 11.0633 11.0633 11.1591 11.1591 11.3351 11.3351 11.4085 11.4085 11.6227 11.6227 12.0879 12.0879 12.1755 12.1755 12.2632 12.2632 12.6841 12.6841 12.9013 12.9013 13.1067 13.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2066 0.1993 ( 10915 PWs) bands (ev): -20.4437 -20.4437 -20.4154 -20.4154 -19.4441 -19.4441 -19.4259 -19.4259 -17.3331 -17.3331 -17.2945 -17.2945 -17.0927 -17.0927 -17.0920 -17.0920 -14.6645 -14.6645 -14.6322 -14.6322 -14.5158 -14.5158 -14.4898 -14.4898 -13.4930 -13.4930 -13.4719 -13.4719 -13.3258 -13.3258 -13.3208 -13.3208 -7.7929 -7.7929 -7.7443 -7.7443 -6.8758 -6.8758 -6.8001 -6.8001 -6.3958 -6.3958 -6.3666 -6.3666 -5.4129 -5.4129 -5.3754 -5.3754 -4.8207 -4.8207 -4.7772 -4.7772 -4.6736 -4.6736 -4.6326 -4.6326 -1.4193 -1.4193 -1.2458 -1.2458 -0.9031 -0.9031 -0.8333 -0.8333 -0.6724 -0.6724 -0.6205 -0.6205 -0.3948 -0.3948 -0.3100 -0.3100 -0.0491 -0.0491 -0.0222 -0.0222 0.0910 0.0910 0.1339 0.1339 0.4981 0.4981 0.5606 0.5606 0.6848 0.6848 0.7328 0.7328 2.7978 2.7978 2.8673 2.8673 2.8775 2.8775 2.9984 2.9984 3.2106 3.2106 3.2897 3.2897 3.3244 3.3244 3.4064 3.4064 3.5447 3.5447 3.5768 3.5768 3.7901 3.7901 3.8419 3.8419 3.9933 3.9933 4.0772 4.0772 4.2206 4.2206 4.3201 4.3201 5.2692 5.2692 5.4000 5.4000 5.6696 5.6696 5.7179 5.7179 10.3673 10.3673 10.6166 10.6166 10.8052 10.8052 11.1878 11.1878 11.5477 11.5477 11.6159 11.6159 11.7535 11.7535 11.9807 11.9807 12.0564 12.0564 12.2124 12.2124 12.3873 12.3873 12.6711 12.6711 12.9499 12.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4131 0.0000 ( 10942 PWs) bands (ev): -20.4291 -20.4291 -20.4291 -20.4291 -19.4354 -19.4354 -19.4354 -19.4354 -17.3127 -17.3127 -17.3127 -17.3127 -17.0943 -17.0943 -17.0943 -17.0943 -14.6431 -14.6431 -14.6431 -14.6431 -14.5084 -14.5084 -14.5084 -14.5084 -13.4741 -13.4741 -13.4741 -13.4741 -13.3324 -13.3324 -13.3324 -13.3324 -7.7685 -7.7685 -7.7685 -7.7685 -6.8376 -6.8376 -6.8376 -6.8376 -6.3810 -6.3810 -6.3810 -6.3810 -5.3880 -5.3880 -5.3880 -5.3880 -4.8062 -4.8062 -4.8062 -4.8062 -4.6451 -4.6451 -4.6451 -4.6451 -1.0981 -1.0981 -1.0981 -1.0981 -1.0187 -1.0187 -1.0187 -1.0187 -0.7871 -0.7871 -0.7871 -0.7871 -0.2792 -0.2792 -0.2792 -0.2792 -0.0440 -0.0440 -0.0440 -0.0440 0.0952 0.0952 0.0952 0.0952 0.4873 0.4873 0.4873 0.4873 0.7088 0.7088 0.7088 0.7088 2.8781 2.8781 2.8781 2.8781 2.9363 2.9363 2.9363 2.9363 3.2732 3.2732 3.2732 3.2732 3.3374 3.3374 3.3374 3.3374 3.5536 3.5536 3.5536 3.5536 3.9268 3.9268 3.9268 3.9268 4.0356 4.0356 4.0356 4.0356 4.1393 4.1393 4.1393 4.1393 5.3731 5.3731 5.3731 5.3731 5.6576 5.6576 5.6576 5.6576 10.6583 10.6583 10.6583 10.6583 10.9408 10.9408 10.9408 10.9408 11.6499 11.6499 11.6499 11.6499 11.8566 11.8566 11.8566 11.8566 11.9582 11.9582 11.9582 11.9582 12.7167 12.7167 12.7167 12.7167 13.3439 13.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4131 0.1993 ( 10954 PWs) bands (ev): -20.4290 -20.4290 -20.4290 -20.4290 -19.4356 -19.4356 -19.4356 -19.4356 -17.3141 -17.3141 -17.3141 -17.3141 -17.0926 -17.0926 -17.0926 -17.0926 -14.6429 -14.6429 -14.6429 -14.6429 -14.5086 -14.5086 -14.5086 -14.5086 -13.4843 -13.4843 -13.4843 -13.4843 -13.3221 -13.3221 -13.3221 -13.3221 -7.7678 -7.7678 -7.7678 -7.7678 -6.8414 -6.8414 -6.8414 -6.8414 -6.3819 -6.3819 -6.3819 -6.3819 -5.3911 -5.3911 -5.3911 -5.3911 -4.7839 -4.7839 -4.7839 -4.7839 -4.6597 -4.6597 -4.6597 -4.6597 -1.1303 -1.1303 -1.1303 -1.1303 -0.9441 -0.9441 -0.9441 -0.9441 -0.7857 -0.7857 -0.7857 -0.7857 -0.3766 -0.3766 -0.3766 -0.3766 -0.0330 -0.0330 -0.0330 -0.0330 0.1048 0.1048 0.1048 0.1048 0.5299 0.5299 0.5299 0.5299 0.7115 0.7115 0.7115 0.7115 2.8579 2.8579 2.8579 2.8579 2.9583 2.9583 2.9583 2.9583 3.2639 3.2639 3.2639 3.2639 3.3385 3.3385 3.3385 3.3385 3.5580 3.5580 3.5580 3.5580 3.9458 3.9458 3.9458 3.9458 4.0025 4.0025 4.0025 4.0025 4.1318 4.1318 4.1318 4.1318 5.3197 5.3197 5.3197 5.3197 5.7059 5.7059 5.7059 5.7059 10.5345 10.5345 10.5345 10.5345 11.2269 11.2269 11.2269 11.2269 11.7408 11.7408 11.7408 11.7408 11.8855 11.8855 11.8855 11.8855 11.9988 11.9988 11.9988 11.9988 12.6318 12.6318 12.6318 12.6318 13.0968 13.0968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10912 PWs) bands (ev): -20.3627 -20.3627 -20.2877 -20.2877 -19.5158 -19.5158 -19.4713 -19.4713 -17.5226 -17.5226 -17.3877 -17.3877 -17.2308 -17.2308 -17.1928 -17.1928 -14.4487 -14.4487 -14.4177 -14.4177 -14.3875 -14.3875 -14.3677 -14.3677 -13.5498 -13.5498 -13.4770 -13.4770 -13.3647 -13.3647 -13.3489 -13.3489 -7.8958 -7.8958 -7.8336 -7.8336 -6.8255 -6.8255 -6.7111 -6.7111 -6.2208 -6.2208 -6.1950 -6.1950 -5.6696 -5.6696 -5.5736 -5.5736 -4.7500 -4.7500 -4.6883 -4.6883 -4.6021 -4.6021 -4.5786 -4.5786 -1.7094 -1.7094 -1.3326 -1.3326 -0.8976 -0.8976 -0.8058 -0.8058 -0.7243 -0.7243 -0.4859 -0.4859 -0.3634 -0.3634 -0.3511 -0.3511 -0.3080 -0.3080 -0.1162 -0.1162 0.1232 0.1232 0.1778 0.1778 0.5486 0.5486 0.5913 0.5913 0.6652 0.6652 0.7754 0.7754 2.6864 2.6864 2.7319 2.7319 2.7602 2.7602 3.0492 3.0492 3.1968 3.1968 3.2624 3.2624 3.2640 3.2640 3.4186 3.4186 3.5953 3.5953 3.6965 3.6965 3.7584 3.7584 3.8287 3.8287 3.9155 3.9155 4.2271 4.2271 4.3629 4.3629 4.5094 4.5094 5.2305 5.2305 5.5252 5.5252 5.5281 5.5281 5.6446 5.6446 10.3250 10.3250 10.6368 10.6368 10.8966 10.8966 11.3768 11.3768 11.4626 11.4626 11.5912 11.5912 11.6318 11.6318 11.6845 11.6845 11.8780 11.8780 12.3307 12.3307 12.5385 12.5385 12.8962 12.8962 12.9910 12.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1993 ( 10944 PWs) bands (ev): -20.3449 -20.3449 -20.3074 -20.3074 -19.5038 -19.5038 -19.4816 -19.4816 -17.4924 -17.4924 -17.4265 -17.4265 -17.2163 -17.2163 -17.1987 -17.1987 -14.4451 -14.4451 -14.4245 -14.4245 -14.3860 -14.3860 -14.3669 -14.3669 -13.5333 -13.5333 -13.4977 -13.4977 -13.3576 -13.3576 -13.3502 -13.3502 -7.8804 -7.8804 -7.8487 -7.8487 -6.7973 -6.7973 -6.7397 -6.7397 -6.2418 -6.2418 -6.1762 -6.1762 -5.6515 -5.6515 -5.5911 -5.5911 -4.7335 -4.7335 -4.6882 -4.6882 -4.6237 -4.6237 -4.5881 -4.5881 -1.6134 -1.6134 -1.4234 -1.4234 -0.8984 -0.8984 -0.7902 -0.7902 -0.7255 -0.7255 -0.5479 -0.5479 -0.3496 -0.3496 -0.2793 -0.2793 -0.2371 -0.2371 -0.1570 -0.1570 0.1321 0.1321 0.1786 0.1786 0.5053 0.5053 0.5342 0.5342 0.7263 0.7263 0.8254 0.8254 2.5540 2.5540 2.5662 2.5662 2.8326 2.8326 2.9691 2.9691 3.1570 3.1570 3.1787 3.1787 3.3897 3.3897 3.5433 3.5433 3.5973 3.5973 3.6368 3.6368 3.7919 3.7919 3.8267 3.8267 4.0736 4.0736 4.2236 4.2236 4.4017 4.4017 4.4783 4.4783 5.2861 5.2861 5.4262 5.4262 5.5528 5.5528 5.6203 5.6203 10.5284 10.5284 10.7408 10.7408 10.9155 10.9155 11.0908 11.0908 11.3621 11.3621 11.4739 11.4739 11.7566 11.7566 11.8121 11.8121 12.0527 12.0527 12.2040 12.2040 12.3641 12.3641 12.6134 12.6134 13.0509 13.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2066-0.0000 ( 10925 PWs) bands (ev): -20.3517 -20.3517 -20.2986 -20.2986 -19.5092 -19.5092 -19.4778 -19.4778 -17.5029 -17.5029 -17.4074 -17.4074 -17.2259 -17.2259 -17.1992 -17.1992 -14.4406 -14.4406 -14.4145 -14.4145 -14.3930 -14.3930 -14.3748 -14.3748 -13.5376 -13.5376 -13.4855 -13.4855 -13.3640 -13.3640 -13.3535 -13.3535 -7.8875 -7.8875 -7.8388 -7.8388 -6.8117 -6.8117 -6.7279 -6.7279 -6.2240 -6.2240 -6.1957 -6.1957 -5.6521 -5.6521 -5.5838 -5.5838 -4.7376 -4.7376 -4.6801 -4.6801 -4.6215 -4.6215 -4.5768 -4.5768 -1.5595 -1.5595 -1.2667 -1.2667 -0.9614 -0.9614 -0.8018 -0.8018 -0.7629 -0.7629 -0.5315 -0.5315 -0.4674 -0.4674 -0.3116 -0.3116 -0.2831 -0.2831 -0.1921 -0.1921 0.1310 0.1310 0.1638 0.1638 0.5385 0.5385 0.6034 0.6034 0.6866 0.6866 0.7654 0.7654 2.6247 2.6247 2.6798 2.6798 2.8234 2.8234 3.0044 3.0044 3.1837 3.1837 3.2499 3.2499 3.3287 3.3287 3.4769 3.4769 3.5852 3.5852 3.6390 3.6390 3.8583 3.8583 3.8913 3.8913 3.9596 3.9596 4.2019 4.2019 4.2782 4.2782 4.4239 4.4239 5.2746 5.2746 5.4671 5.4671 5.5630 5.5630 5.6310 5.6310 10.5591 10.5591 10.7782 10.7782 10.9239 10.9239 11.4193 11.4193 11.4770 11.4770 11.6150 11.6150 11.6900 11.6900 11.7781 11.7781 11.9215 11.9215 12.4046 12.4046 12.4858 12.4858 12.8335 12.8335 12.8841 12.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2066 0.1993 ( 10934 PWs) bands (ev): -20.3388 -20.3388 -20.3123 -20.3123 -19.5010 -19.5010 -19.4853 -19.4853 -17.4815 -17.4815 -17.4344 -17.4344 -17.2160 -17.2160 -17.2033 -17.2033 -14.4378 -14.4378 -14.4199 -14.4199 -14.3911 -14.3911 -14.3742 -14.3742 -13.5290 -13.5290 -13.5037 -13.5037 -13.3564 -13.3564 -13.3509 -13.3509 -7.8773 -7.8773 -7.8526 -7.8526 -6.7900 -6.7900 -6.7482 -6.7482 -6.2326 -6.2326 -6.1848 -6.1848 -5.6415 -5.6415 -5.5984 -5.5984 -4.7162 -4.7162 -4.6805 -4.6805 -4.6277 -4.6277 -4.5949 -4.5949 -1.4874 -1.4874 -1.3371 -1.3371 -0.9567 -0.9567 -0.8297 -0.8297 -0.7202 -0.7202 -0.5554 -0.5554 -0.4151 -0.4151 -0.3753 -0.3753 -0.2495 -0.2495 -0.2058 -0.2058 0.1390 0.1390 0.1748 0.1748 0.5359 0.5359 0.5675 0.5675 0.7269 0.7269 0.8015 0.8015 2.5455 2.5455 2.6182 2.6182 2.8422 2.8422 2.9363 2.9363 3.1771 3.1771 3.2404 3.2404 3.4131 3.4131 3.5004 3.5004 3.5712 3.5712 3.6031 3.6031 3.8331 3.8331 3.8471 3.8471 4.1080 4.1080 4.1870 4.1870 4.3521 4.3521 4.4099 4.4099 5.2954 5.2954 5.3878 5.3878 5.5804 5.5804 5.6274 5.6274 10.6454 10.6454 10.8519 10.8519 10.9685 10.9685 11.3018 11.3018 11.4387 11.4387 11.5983 11.5983 11.7568 11.7568 11.8466 11.8466 11.9988 11.9988 12.2601 12.2601 12.4342 12.4342 12.6862 12.6862 12.7846 12.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4131 0.0000 ( 10938 PWs) bands (ev): -20.3251 -20.3251 -20.3251 -20.3251 -19.4935 -19.4935 -19.4935 -19.4935 -17.4556 -17.4556 -17.4548 -17.4548 -17.2133 -17.2133 -17.2132 -17.2132 -14.4244 -14.4244 -14.4201 -14.4201 -14.3917 -14.3917 -14.3881 -14.3881 -13.5113 -13.5113 -13.5081 -13.5081 -13.3609 -13.3609 -13.3604 -13.3604 -7.8761 -7.8761 -7.8470 -7.8470 -6.7858 -6.7858 -6.7570 -6.7570 -6.2265 -6.2265 -6.1967 -6.1967 -5.6226 -5.6226 -5.6062 -5.6062 -4.7201 -4.7201 -4.6834 -4.6834 -4.6240 -4.6240 -4.5856 -4.5856 -1.2313 -1.2313 -1.1941 -1.1941 -1.0604 -1.0604 -1.0513 -1.0513 -0.7015 -0.7015 -0.6498 -0.6498 -0.4202 -0.4202 -0.4032 -0.4032 -0.2382 -0.2382 -0.2351 -0.2351 0.1378 0.1378 0.1593 0.1593 0.5297 0.5297 0.6150 0.6150 0.7193 0.7193 0.7399 0.7399 2.6054 2.6054 2.6078 2.6078 2.9013 2.9013 2.9239 2.9239 3.2087 3.2087 3.2223 3.2223 3.4503 3.4503 3.4583 3.4583 3.5769 3.5769 3.5928 3.5928 3.9475 3.9475 3.9715 3.9715 4.0861 4.0861 4.1364 4.1364 4.2109 4.2109 4.2550 4.2550 5.3628 5.3628 5.3822 5.3822 5.5941 5.5941 5.6034 5.6034 10.8405 10.8405 10.8450 10.8450 11.2337 11.2337 11.2493 11.2493 11.5244 11.5244 11.5565 11.5565 11.8312 11.8312 11.8801 11.8801 12.1024 12.1024 12.1044 12.1044 12.5650 12.5650 12.5755 12.5755 12.8690 12.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4131 0.1993 ( 10964 PWs) bands (ev): -20.3250 -20.3250 -20.3250 -20.3250 -19.4936 -19.4936 -19.4936 -19.4936 -17.4566 -17.4566 -17.4562 -17.4562 -17.2119 -17.2119 -17.2118 -17.2118 -14.4233 -14.4233 -14.4212 -14.4212 -14.3904 -14.3904 -14.3886 -14.3886 -13.5179 -13.5179 -13.5165 -13.5165 -13.3535 -13.3535 -13.3532 -13.3532 -7.8726 -7.8726 -7.8581 -7.8581 -6.7771 -6.7771 -6.7625 -6.7625 -6.2160 -6.2160 -6.2009 -6.2009 -5.6227 -5.6227 -5.6144 -5.6144 -4.6941 -4.6941 -4.6743 -4.6743 -4.6272 -4.6272 -4.6094 -4.6094 -1.2344 -1.2344 -1.2162 -1.2162 -1.0406 -1.0406 -1.0344 -1.0344 -0.6578 -0.6578 -0.6339 -0.6339 -0.4556 -0.4556 -0.4529 -0.4529 -0.2587 -0.2587 -0.2542 -0.2542 0.1513 0.1513 0.1609 0.1609 0.5652 0.5652 0.6009 0.6009 0.7459 0.7459 0.7610 0.7610 2.6029 2.6029 2.6039 2.6039 2.8708 2.8708 2.8832 2.8832 3.2571 3.2571 3.2648 3.2648 3.4425 3.4425 3.4513 3.4513 3.5476 3.5476 3.5617 3.5617 3.8570 3.8570 3.8615 3.8615 4.1801 4.1801 4.1955 4.1955 4.2744 4.2744 4.2953 4.2953 5.3264 5.3264 5.3333 5.3333 5.6174 5.6174 5.6195 5.6195 10.8223 10.8223 10.8231 10.8231 11.2963 11.2963 11.3034 11.3034 11.5998 11.5998 11.6352 11.6352 11.7689 11.7689 11.8144 11.8144 12.1680 12.1680 12.1725 12.1725 12.5463 12.5463 12.5481 12.5481 12.9564 12.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10992 PWs) bands (ev): -20.0772 -20.0772 -20.0170 -20.0170 -19.7336 -19.7336 -19.6901 -19.6901 -17.6507 -17.6507 -17.5038 -17.5038 -17.5018 -17.5018 -17.3965 -17.3965 -14.1783 -14.1783 -14.1644 -14.1644 -14.1044 -14.1044 -14.0977 -14.0977 -13.5990 -13.5990 -13.5166 -13.5166 -13.4776 -13.4776 -13.4340 -13.4340 -7.7538 -7.7538 -7.7083 -7.7083 -7.1921 -7.1921 -7.1564 -7.1564 -5.8988 -5.8988 -5.8466 -5.8466 -5.7201 -5.7201 -5.6794 -5.6794 -4.6624 -4.6624 -4.6045 -4.6045 -4.5864 -4.5864 -4.4664 -4.4664 -1.7587 -1.7587 -1.5931 -1.5931 -1.0624 -1.0624 -0.8798 -0.8798 -0.7931 -0.7931 -0.4922 -0.4922 -0.3065 -0.3065 -0.2890 -0.2890 -0.2010 -0.2010 -0.1739 -0.1739 -0.1165 -0.1165 0.0577 0.0577 0.5474 0.5474 0.6189 0.6189 0.6402 0.6402 0.7263 0.7263 2.5580 2.5580 2.6024 2.6024 2.6892 2.6892 2.8254 2.8254 2.8824 2.8824 3.1023 3.1023 3.1896 3.1896 3.3257 3.3257 3.8662 3.8662 3.8999 3.8999 3.9764 3.9764 4.0151 4.0151 4.1934 4.1934 4.2379 4.2379 4.4842 4.4842 4.5666 4.5666 5.4068 5.4068 5.4304 5.4304 5.4356 5.4356 5.5620 5.5620 10.6312 10.6312 10.6599 10.6599 10.9351 10.9351 10.9428 10.9428 11.6471 11.6471 11.6909 11.6909 11.7333 11.7333 11.8799 11.8799 12.3132 12.3132 12.4259 12.4259 12.6022 12.6022 12.6932 12.6932 12.8033 12.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1993 ( 10946 PWs) bands (ev): -20.0631 -20.0631 -20.0331 -20.0331 -19.7219 -19.7219 -19.7003 -19.7003 -17.6274 -17.6274 -17.5699 -17.5699 -17.4456 -17.4456 -17.4089 -17.4089 -14.1776 -14.1776 -14.1707 -14.1707 -14.1025 -14.1025 -14.0983 -14.0983 -13.5823 -13.5823 -13.5447 -13.5447 -13.4572 -13.4572 -13.4387 -13.4387 -7.7504 -7.7504 -7.7112 -7.7112 -7.2032 -7.2032 -7.1466 -7.1466 -5.8975 -5.8975 -5.8532 -5.8532 -5.7230 -5.7230 -5.6723 -5.6723 -4.6516 -4.6516 -4.6177 -4.6177 -4.5592 -4.5592 -4.4985 -4.4985 -1.7149 -1.7149 -1.6283 -1.6283 -1.0582 -1.0582 -0.9709 -0.9709 -0.6148 -0.6148 -0.4630 -0.4630 -0.3810 -0.3810 -0.3105 -0.3105 -0.2317 -0.2317 -0.1762 -0.1762 -0.0773 -0.0773 0.0180 0.0180 0.4980 0.4980 0.5595 0.5595 0.7419 0.7419 0.8211 0.8211 2.5338 2.5338 2.5593 2.5593 2.6249 2.6249 2.7539 2.7539 2.8296 2.8296 2.9088 2.9088 3.3731 3.3731 3.4074 3.4074 3.8547 3.8547 3.8874 3.8874 4.0685 4.0685 4.1413 4.1413 4.2385 4.2385 4.2854 4.2854 4.4520 4.4520 4.5047 4.5047 5.3686 5.3686 5.3778 5.3778 5.4517 5.4517 5.5176 5.5176 10.7359 10.7359 10.8179 10.8179 10.9082 10.9082 10.9600 10.9600 11.5776 11.5776 11.6380 11.6380 11.8250 11.8250 11.9563 11.9563 12.0809 12.0809 12.3379 12.3379 12.5964 12.5964 12.6393 12.6393 12.8376 12.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2066-0.0000 ( 10954 PWs) bands (ev): -20.0683 -20.0683 -20.0257 -20.0257 -19.7272 -19.7272 -19.6964 -19.6964 -17.6295 -17.6295 -17.5254 -17.5254 -17.4870 -17.4870 -17.4125 -17.4125 -14.1777 -14.1777 -14.1678 -14.1678 -14.1035 -14.1035 -14.0988 -14.0988 -13.5865 -13.5865 -13.5279 -13.5279 -13.4711 -13.4711 -13.4405 -13.4405 -7.7482 -7.7482 -7.7086 -7.7086 -7.1881 -7.1881 -7.1587 -7.1587 -5.8978 -5.8978 -5.8531 -5.8531 -5.7233 -5.7233 -5.6721 -5.6721 -4.6591 -4.6591 -4.6176 -4.6176 -4.5685 -4.5685 -4.4782 -4.4782 -1.6297 -1.6297 -1.4935 -1.4935 -1.1254 -1.1254 -0.9683 -0.9683 -0.7641 -0.7641 -0.4640 -0.4640 -0.3626 -0.3626 -0.2860 -0.2860 -0.2593 -0.2593 -0.2021 -0.2021 -0.1302 -0.1302 -0.0143 -0.0143 0.5738 0.5738 0.6332 0.6332 0.6625 0.6625 0.7314 0.7314 2.5812 2.5812 2.6030 2.6030 2.6204 2.6204 2.8017 2.8017 2.8872 2.8872 3.1168 3.1168 3.1981 3.1981 3.3090 3.3090 3.9076 3.9076 3.9409 3.9409 4.0209 4.0209 4.0597 4.0597 4.1935 4.1935 4.2313 4.2313 4.3920 4.3920 4.4859 4.4859 5.4107 5.4107 5.4271 5.4271 5.4575 5.4575 5.5437 5.5437 10.7356 10.7356 10.8595 10.8595 11.0346 11.0346 11.0871 11.0871 11.6635 11.6635 11.6914 11.6914 11.8189 11.8189 11.9679 11.9679 12.2472 12.2472 12.4275 12.4275 12.5845 12.5845 12.6992 12.6992 12.7719 12.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2066 0.1993 ( 10951 PWs) bands (ev): -20.0581 -20.0581 -20.0369 -20.0369 -19.7191 -19.7191 -19.7038 -19.7038 -17.6114 -17.6114 -17.5661 -17.5661 -17.4537 -17.4537 -17.4231 -17.4231 -14.1757 -14.1757 -14.1704 -14.1704 -14.1022 -14.1022 -14.0991 -14.0991 -13.5756 -13.5756 -13.5477 -13.5477 -13.4583 -13.4583 -13.4443 -13.4443 -7.7456 -7.7456 -7.7156 -7.7156 -7.1929 -7.1929 -7.1523 -7.1523 -5.8955 -5.8955 -5.8624 -5.8624 -5.7144 -5.7144 -5.6735 -5.6735 -4.6469 -4.6469 -4.6225 -4.6225 -4.5495 -4.5495 -4.5029 -4.5029 -1.5958 -1.5958 -1.5216 -1.5216 -1.1184 -1.1184 -1.0313 -1.0313 -0.6438 -0.6438 -0.4660 -0.4660 -0.4197 -0.4197 -0.3158 -0.3158 -0.2457 -0.2457 -0.1994 -0.1994 -0.0992 -0.0992 -0.0352 -0.0352 0.5333 0.5333 0.5927 0.5927 0.7134 0.7134 0.7840 0.7840 2.5309 2.5309 2.6042 2.6042 2.6425 2.6425 2.7122 2.7122 2.8805 2.8805 3.0094 3.0094 3.2897 3.2897 3.3546 3.3546 3.8724 3.8724 3.9114 3.9114 4.0631 4.0631 4.0914 4.0914 4.2632 4.2632 4.3028 4.3028 4.4222 4.4222 4.4668 4.4668 5.3752 5.3752 5.3847 5.3847 5.4566 5.4566 5.5046 5.5046 10.8347 10.8347 10.8864 10.8864 11.0084 11.0084 11.0726 11.0726 11.6298 11.6298 11.7654 11.7654 11.8133 11.8133 11.8741 11.8741 12.1746 12.1746 12.3761 12.3761 12.6184 12.6184 12.7071 12.7071 12.8188 12.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4131 0.0000 ( 10918 PWs) bands (ev): -20.0470 -20.0470 -20.0470 -20.0470 -19.7118 -19.7118 -19.7118 -19.7118 -17.5781 -17.5781 -17.5774 -17.5774 -17.4505 -17.4505 -17.4501 -17.4501 -14.1751 -14.1751 -14.1730 -14.1730 -14.1016 -14.1016 -14.1007 -14.1007 -13.5587 -13.5587 -13.5546 -13.5546 -13.4566 -13.4566 -13.4550 -13.4550 -7.7421 -7.7421 -7.7094 -7.7094 -7.1831 -7.1831 -7.1622 -7.1622 -5.8961 -5.8961 -5.8602 -5.8602 -5.7252 -5.7252 -5.6660 -5.6660 -4.6524 -4.6524 -4.6316 -4.6316 -4.5471 -4.5471 -4.4958 -4.4958 -1.3657 -1.3657 -1.3043 -1.3043 -1.2491 -1.2491 -1.2269 -1.2269 -0.6290 -0.6290 -0.6171 -0.6171 -0.4017 -0.4017 -0.3550 -0.3550 -0.2328 -0.2328 -0.1895 -0.1895 -0.1253 -0.1253 -0.0859 -0.0859 0.6080 0.6080 0.6376 0.6376 0.6906 0.6906 0.7275 0.7275 2.5616 2.5616 2.5626 2.5626 2.7006 2.7006 2.7043 2.7043 2.9815 2.9815 2.9925 2.9925 3.2555 3.2555 3.2989 3.2989 3.9703 3.9703 4.0287 4.0287 4.0462 4.0462 4.1048 4.1048 4.2180 4.2180 4.2279 4.2279 4.2934 4.2934 4.3355 4.3355 5.4153 5.4153 5.4261 5.4261 5.4983 5.4983 5.5028 5.5028 10.9444 10.9444 10.9550 10.9550 11.1986 11.1986 11.2083 11.2083 11.7427 11.7427 11.7616 11.7616 11.9072 11.9072 11.9239 11.9239 12.2943 12.2943 12.3093 12.3093 12.5511 12.5511 12.5859 12.5859 12.9907 12.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4131 0.1993 ( 10942 PWs) bands (ev): -20.0469 -20.0469 -20.0469 -20.0469 -19.7118 -19.7118 -19.7118 -19.7118 -17.5785 -17.5785 -17.5782 -17.5782 -17.4500 -17.4500 -17.4498 -17.4498 -14.1725 -14.1725 -14.1714 -14.1714 -14.1012 -14.1012 -14.1007 -14.1007 -13.5608 -13.5608 -13.5588 -13.5588 -13.4551 -13.4551 -13.4542 -13.4542 -7.7386 -7.7386 -7.7223 -7.7223 -7.1756 -7.1756 -7.1651 -7.1651 -5.8907 -5.8907 -5.8739 -5.8739 -5.7047 -5.7047 -5.6763 -5.6763 -4.6397 -4.6397 -4.6295 -4.6295 -4.5368 -4.5368 -4.5107 -4.5107 -1.3463 -1.3463 -1.3116 -1.3116 -1.2572 -1.2572 -1.2508 -1.2508 -0.6152 -0.6152 -0.6111 -0.6111 -0.3728 -0.3728 -0.3425 -0.3425 -0.2529 -0.2529 -0.2227 -0.2227 -0.1035 -0.1035 -0.0875 -0.0875 0.6082 0.6082 0.6221 0.6221 0.6888 0.6888 0.7068 0.7068 2.5865 2.5865 2.5869 2.5869 2.6720 2.6720 2.6747 2.6747 3.0332 3.0332 3.0380 3.0380 3.2234 3.2234 3.2465 3.2465 3.9341 3.9341 3.9599 3.9599 3.9964 3.9964 4.0184 4.0184 4.3312 4.3312 4.3322 4.3322 4.3829 4.3829 4.3965 4.3965 5.3843 5.3843 5.3888 5.3888 5.4762 5.4762 5.4775 5.4775 10.9657 10.9657 10.9730 10.9730 11.0884 11.0884 11.0898 11.0898 11.7444 11.7444 11.7488 11.7488 11.8608 11.8608 11.8695 11.8695 12.3650 12.3650 12.3729 12.3729 12.6863 12.6863 12.6955 12.6955 13.0967 13.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1379 ev ! total energy = -689.97642593 Ry Harris-Foulkes estimate = -689.97642594 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.65764163 Ry hartree contribution = 233.75621390 Ry xc contribution = -192.78361667 Ry ewald contribution = -403.29138153 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file BaCO3.save init_run : 4.50s CPU 4.63s WALL ( 1 calls) electrons : 257.27s CPU 260.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.86s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 225.36s CPU 227.81s WALL ( 18 calls) sum_band : 29.88s CPU 30.22s WALL ( 18 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.14s CPU 0.14s WALL ( 19 calls) newd : 1.76s CPU 1.79s WALL ( 19 calls) mix_rho : 0.11s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.31s WALL ( 666 calls) cegterg : 221.43s CPU 223.65s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.49s WALL ( 324 calls) addusdens : 0.96s CPU 0.98s WALL ( 18 calls) Called by *egterg: h_psi : 133.29s CPU 135.39s WALL ( 1396 calls) s_psi : 11.52s CPU 11.60s WALL ( 1396 calls) g_psi : 0.12s CPU 0.16s WALL ( 1054 calls) cdiaghg : 56.04s CPU 56.19s WALL ( 1378 calls) cegterg:over : 9.85s CPU 9.79s WALL ( 1054 calls) cegterg:upda : 6.20s CPU 6.16s WALL ( 1054 calls) cegterg:last : 2.37s CPU 2.38s WALL ( 324 calls) cdiaghg:chol : 2.93s CPU 2.85s WALL ( 1378 calls) cdiaghg:inve : 2.04s CPU 2.19s WALL ( 1378 calls) cdiaghg:para : 4.49s CPU 4.35s WALL ( 2756 calls) Called by h_psi: h_psi:vloc : 111.72s CPU 113.69s WALL ( 1396 calls) h_psi:vnl : 21.29s CPU 21.41s WALL ( 1396 calls) add_vuspsi : 10.44s CPU 10.52s WALL ( 1396 calls) General routines calbec : 14.79s CPU 14.84s WALL ( 1720 calls) fft : 0.35s CPU 0.35s WALL ( 573 calls) ffts : 0.06s CPU 0.06s WALL ( 148 calls) fftw : 127.89s CPU 129.79s WALL ( 640676 calls) interpolate : 0.16s CPU 0.15s WALL ( 148 calls) Parallel routines fft_scatter : 75.27s CPU 75.92s WALL ( 641397 calls) PWSCF : 4m29.54s CPU 4m35.84s WALL This run was terminated on: 5:57:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=