Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:23 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 77 77 22 3679 3679 560 Max 78 78 23 3685 3685 564 Sum 5605 5605 1599 265187 265187 40479 bravais-lattice index = 14 lattice parameter (alat) = 13.4590 a.u. unit-cell volume = 1876.7906 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.458993 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Sb 5.00 121.76000 Sb( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 265187 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.28 Mb ( 956, 156) NL pseudopotentials 3.09 Mb ( 478, 424) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3685) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.10 Mb ( 956, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.02 Mb ( 424, 2, 156) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 129.92547, renormalised to 130.00000 Starting wfc are 170 randomized atomic wfcs total cpu time spent up to now is 21.3 secs per-process dynamical memory: 140.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 81.8 secs total energy = -713.06228800 Ry Harris-Foulkes estimate = -717.31752978 Ry estimated scf accuracy < 5.61080908 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 4.2 total cpu time spent up to now is 144.2 secs total energy = -713.95383369 Ry Harris-Foulkes estimate = -718.39627331 Ry estimated scf accuracy < 10.04861738 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 6.7 total cpu time spent up to now is 197.0 secs total energy = -715.54309010 Ry Harris-Foulkes estimate = -715.79041287 Ry estimated scf accuracy < 0.72984326 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 4.1 negative rho (up, down): 5.651E-04 0.000E+00 total cpu time spent up to now is 252.8 secs total energy = -716.00335552 Ry Harris-Foulkes estimate = -716.01934435 Ry estimated scf accuracy < 0.05819483 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.48E-05, avg # of iterations = 14.0 negative rho (up, down): 5.132E-02 0.000E+00 total cpu time spent up to now is 332.4 secs total energy = -716.04176787 Ry Harris-Foulkes estimate = -716.01975340 Ry estimated scf accuracy < 0.00923324 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 7.4 total cpu time spent up to now is 403.7 secs total energy = -715.92985079 Ry Harris-Foulkes estimate = -716.08256337 Ry estimated scf accuracy < 0.06895452 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 4.1 total cpu time spent up to now is 464.4 secs total energy = -716.00854504 Ry Harris-Foulkes estimate = -716.01229743 Ry estimated scf accuracy < 0.00246762 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 2.9 total cpu time spent up to now is 511.0 secs total energy = -716.00886914 Ry Harris-Foulkes estimate = -716.00967868 Ry estimated scf accuracy < 0.00075358 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 2.2 total cpu time spent up to now is 554.6 secs total energy = -716.00844710 Ry Harris-Foulkes estimate = -716.00904952 Ry estimated scf accuracy < 0.00032888 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.4 total cpu time spent up to now is 601.1 secs total energy = -716.00864287 Ry Harris-Foulkes estimate = -716.00865168 Ry estimated scf accuracy < 0.00011319 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 641.2 secs total energy = -716.00836087 Ry Harris-Foulkes estimate = -716.00865559 Ry estimated scf accuracy < 0.00011326 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-08, avg # of iterations = 2.2 total cpu time spent up to now is 686.6 secs total energy = -716.00841957 Ry Harris-Foulkes estimate = -716.00847802 Ry estimated scf accuracy < 0.00002568 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.5 total cpu time spent up to now is 731.9 secs total energy = -716.00843408 Ry Harris-Foulkes estimate = -716.00844333 Ry estimated scf accuracy < 0.00000560 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 780.2 secs total energy = -716.00844219 Ry Harris-Foulkes estimate = -716.00844081 Ry estimated scf accuracy < 0.00000282 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 826.2 secs total energy = -716.00843989 Ry Harris-Foulkes estimate = -716.00844326 Ry estimated scf accuracy < 0.00000392 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 870.5 secs total energy = -716.00842867 Ry Harris-Foulkes estimate = -716.00844057 Ry estimated scf accuracy < 0.00000340 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 920.4 secs total energy = -716.00843505 Ry Harris-Foulkes estimate = -716.00843496 Ry estimated scf accuracy < 0.00000031 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 970.6 secs total energy = -716.00843517 Ry Harris-Foulkes estimate = -716.00843554 Ry estimated scf accuracy < 0.00000036 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1013.4 secs total energy = -716.00843470 Ry Harris-Foulkes estimate = -716.00843524 Ry estimated scf accuracy < 0.00000034 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1062.4 secs total energy = -716.00843522 Ry Harris-Foulkes estimate = -716.00843518 Ry estimated scf accuracy < 0.00000039 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1100.0 secs total energy = -716.00843476 Ry Harris-Foulkes estimate = -716.00843522 Ry estimated scf accuracy < 0.00000041 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1145.7 secs total energy = -716.00843433 Ry Harris-Foulkes estimate = -716.00843488 Ry estimated scf accuracy < 0.00000027 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1194.4 secs total energy = -716.00843485 Ry Harris-Foulkes estimate = -716.00843471 Ry estimated scf accuracy < 0.00000022 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1236.5 secs total energy = -716.00843414 Ry Harris-Foulkes estimate = -716.00843489 Ry estimated scf accuracy < 0.00000030 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1283.1 secs total energy = -716.00843460 Ry Harris-Foulkes estimate = -716.00843460 Ry estimated scf accuracy < 0.00000014 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.3 total cpu time spent up to now is 1319.1 secs total energy = -716.00843463 Ry Harris-Foulkes estimate = -716.00843460 Ry estimated scf accuracy < 0.00000014 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1360.9 secs total energy = -716.00843471 Ry Harris-Foulkes estimate = -716.00843464 Ry estimated scf accuracy < 0.00000015 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1402.2 secs total energy = -716.00843471 Ry Harris-Foulkes estimate = -716.00843473 Ry estimated scf accuracy < 0.00000018 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1445.4 secs total energy = -716.00843473 Ry Harris-Foulkes estimate = -716.00843473 Ry estimated scf accuracy < 0.00000020 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1481.4 secs total energy = -716.00843484 Ry Harris-Foulkes estimate = -716.00843473 Ry estimated scf accuracy < 0.00000020 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1528.7 secs total energy = -716.00843486 Ry Harris-Foulkes estimate = -716.00843501 Ry estimated scf accuracy < 0.00000035 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1571.0 secs total energy = -716.00843412 Ry Harris-Foulkes estimate = -716.00843488 Ry estimated scf accuracy < 0.00000032 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1620.4 secs total energy = -716.00843462 Ry Harris-Foulkes estimate = -716.00843463 Ry estimated scf accuracy < 0.00000017 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1661.9 secs total energy = -716.00843437 Ry Harris-Foulkes estimate = -716.00843464 Ry estimated scf accuracy < 0.00000016 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1707.8 secs total energy = -716.00843465 Ry Harris-Foulkes estimate = -716.00843453 Ry estimated scf accuracy < 0.00000013 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1755.4 secs total energy = -716.00843447 Ry Harris-Foulkes estimate = -716.00843477 Ry estimated scf accuracy < 0.00000017 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1802.0 secs total energy = -716.00843404 Ry Harris-Foulkes estimate = -716.00843459 Ry estimated scf accuracy < 0.00000015 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1853.6 secs total energy = -716.00843404 Ry Harris-Foulkes estimate = -716.00843447 Ry estimated scf accuracy < 0.00000011 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1901.4 secs total energy = -716.00843412 Ry Harris-Foulkes estimate = -716.00843423 Ry estimated scf accuracy < 0.00000002 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1954.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33309 PWs) bands (ev): -35.0769 -35.0769 -16.4796 -16.4796 -16.3280 -16.3280 -16.3280 -16.3280 -16.3280 -16.3280 -10.1261 -10.1261 -9.1123 -9.1123 -9.1122 -9.1122 -8.8414 -8.8414 -8.8413 -8.8413 -8.8276 -8.8276 -8.3033 -8.3033 -8.3033 -8.3033 -8.2895 -8.2895 -7.4587 -7.4587 -7.4586 -7.4586 -7.3713 -7.3713 -3.0493 -3.0493 -2.9806 -2.9806 -2.9703 -2.9703 -2.9703 -2.9703 -1.2039 -1.2039 -1.2039 -1.2039 -1.1400 -1.1400 -1.1399 -1.1399 -1.1134 -1.1134 -0.8951 -0.8951 -0.8951 -0.8951 -0.8081 -0.8081 0.0965 0.0965 0.0965 0.0965 2.5051 2.5051 2.8060 2.8060 2.8061 2.8061 3.0337 3.0337 4.7969 4.7969 4.8035 4.8035 4.8035 4.8035 5.1328 5.1328 5.1403 5.1403 5.1403 5.1403 6.2028 6.2028 6.2033 6.2033 6.2034 6.2034 6.4951 6.4951 6.8306 6.8306 6.8802 6.8802 6.8803 6.8803 7.0622 7.0622 7.0622 7.0622 7.0675 7.0675 7.3540 7.3540 7.3540 7.3540 7.4023 7.4023 7.4060 7.4060 7.4060 7.4060 7.4152 7.4152 7.4175 7.4175 7.4175 7.4175 7.9005 7.9005 8.0180 8.0180 8.0180 8.0180 8.3329 8.3329 8.3347 8.3347 8.3347 8.3347 10.4642 10.4642 13.4571 13.4571 13.4571 13.4571 14.6987 14.6987 14.6988 14.6988 15.2400 15.2400 15.2401 15.2401 15.6231 15.6231 15.6243 15.6243 15.6243 15.6243 15.7031 15.7031 15.7195 15.7195 15.9184 15.9184 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 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 0.3062 ( 33158 PWs) bands (ev): -35.0769 -35.0769 -16.4548 -16.4548 -16.3474 -16.3474 -16.3308 -16.3308 -16.3300 -16.3300 -10.0990 -10.0990 -9.5312 -9.5312 -9.3005 -9.3005 -8.8017 -8.8017 -8.5715 -8.5715 -8.4139 -8.4139 -8.2928 -8.2928 -8.2640 -8.2640 -8.2260 -8.2260 -7.6070 -7.6070 -7.5077 -7.5077 -7.3600 -7.3600 -3.0330 -3.0330 -3.0127 -3.0127 -2.9968 -2.9968 -2.9536 -2.9536 -1.2543 -1.2543 -1.1975 -1.1975 -1.1039 -1.1039 -1.0866 -1.0866 -1.0431 -1.0431 -0.9922 -0.9922 -0.9611 -0.9611 -0.8596 -0.8596 -0.0898 -0.0898 0.1757 0.1757 1.7816 1.7816 2.6170 2.6170 3.2244 3.2244 4.0431 4.0431 4.6833 4.6833 4.7395 4.7395 4.9439 4.9439 5.3868 5.3868 5.3881 5.3881 5.4647 5.4647 5.7413 5.7413 6.3125 6.3125 6.3610 6.3610 6.3766 6.3766 6.3980 6.3980 6.7067 6.7067 6.8864 6.8864 7.0173 7.0173 7.0924 7.0924 7.1676 7.1676 7.1901 7.1901 7.2786 7.2786 7.3015 7.3015 7.3175 7.3175 7.3839 7.3839 7.4262 7.4262 7.4747 7.4747 7.6125 7.6125 7.7273 7.7273 7.8642 7.8642 7.9754 7.9754 8.2017 8.2017 8.2148 8.2148 8.2813 8.2813 11.0662 11.0662 13.5013 13.5013 13.9307 13.9307 13.9735 13.9735 14.1236 14.1236 15.1272 15.1272 15.5140 15.5140 15.6551 15.6551 15.7038 15.7038 15.8737 15.8737 15.8990 15.8990 15.9989 15.9989 16.2061 16.2061 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 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 0.0000-0.6124 ( 33108 PWs) bands (ev): -35.0769 -35.0769 -16.3998 -16.3998 -16.3968 -16.3968 -16.3335 -16.3335 -16.3321 -16.3321 -10.0254 -10.0254 -9.8073 -9.8073 -9.4053 -9.4053 -8.7656 -8.7656 -8.3359 -8.3359 -8.3055 -8.3055 -8.2351 -8.2351 -8.1510 -8.1510 -8.1244 -8.1244 -7.8159 -7.8159 -7.5910 -7.5910 -7.3386 -7.3386 -3.0951 -3.0951 -3.0540 -3.0540 -2.9471 -2.9471 -2.9318 -2.9318 -1.3410 -1.3410 -1.2207 -1.2207 -1.0952 -1.0952 -1.0576 -1.0576 -1.0484 -1.0484 -1.0057 -1.0057 -0.9009 -0.9009 -0.8913 -0.8913 -0.2329 -0.2329 0.2277 0.2277 1.3700 1.3700 2.5536 2.5536 4.0951 4.0951 4.2689 4.2689 4.5530 4.5530 4.7420 4.7420 5.1011 5.1011 5.1902 5.1902 5.6349 5.6349 5.7410 5.7410 5.8431 5.8431 6.0999 6.0999 6.1846 6.1846 6.2875 6.2875 6.4908 6.4908 6.5301 6.5301 6.7801 6.7801 6.7894 6.7894 6.9365 6.9365 7.0541 7.0541 7.0754 7.0754 7.1269 7.1269 7.2705 7.2705 7.3377 7.3377 7.4899 7.4899 7.5670 7.5670 7.6134 7.6134 7.7269 7.7269 7.8597 7.8597 7.8659 7.8659 7.9603 7.9603 7.9996 7.9996 8.0986 8.0986 8.1287 8.1287 11.9357 11.9357 12.4725 12.4725 13.6919 13.6919 14.6325 14.6325 14.8674 14.8674 14.9095 14.9095 15.3835 15.3835 15.3847 15.3847 15.6265 15.6265 15.7128 15.7128 15.7542 15.7542 15.8525 15.8525 16.2209 16.2209 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 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 0.2652 0.1531 ( 33158 PWs) bands (ev): -35.0769 -35.0769 -16.4548 -16.4548 -16.3474 -16.3474 -16.3308 -16.3308 -16.3300 -16.3300 -10.0990 -10.0990 -9.5312 -9.5312 -9.3006 -9.3006 -8.8015 -8.8015 -8.5716 -8.5716 -8.4140 -8.4140 -8.2928 -8.2928 -8.2639 -8.2639 -8.2260 -8.2260 -7.6071 -7.6071 -7.5077 -7.5077 -7.3599 -7.3599 -3.0330 -3.0330 -3.0127 -3.0127 -2.9968 -2.9968 -2.9536 -2.9536 -1.2543 -1.2543 -1.1975 -1.1975 -1.1039 -1.1039 -1.0866 -1.0866 -1.0431 -1.0431 -0.9922 -0.9922 -0.9611 -0.9611 -0.8596 -0.8596 -0.0898 -0.0898 0.1757 0.1757 1.7816 1.7816 2.6171 2.6171 3.2243 3.2243 4.0430 4.0430 4.6833 4.6833 4.7395 4.7395 4.9439 4.9439 5.3868 5.3868 5.3881 5.3881 5.4647 5.4647 5.7413 5.7413 6.3125 6.3125 6.3610 6.3610 6.3766 6.3766 6.3980 6.3980 6.7067 6.7067 6.8864 6.8864 7.0174 7.0174 7.0925 7.0925 7.1676 7.1676 7.1901 7.1901 7.2785 7.2785 7.3014 7.3014 7.3175 7.3175 7.3840 7.3840 7.4262 7.4262 7.4747 7.4747 7.6125 7.6125 7.7273 7.7273 7.8642 7.8642 7.9754 7.9754 8.2017 8.2017 8.2148 8.2148 8.2813 8.2813 11.0662 11.0662 13.5013 13.5013 13.9307 13.9307 13.9736 13.9736 14.1236 14.1236 15.1273 15.1273 15.5140 15.5140 15.6551 15.6551 15.7038 15.7038 15.8737 15.8737 15.8990 15.8990 15.9989 15.9989 16.2061 16.2061 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 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 0.2652 0.4593 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9644 -2.9644 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2934 -0.2934 0.4141 0.4141 1.0910 1.0910 3.0735 3.0735 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6193 6.6193 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2233 8.2233 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1522 15.1522 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2852 16.2852 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 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 = 0.0000-0.5303-0.3062 ( 33108 PWs) bands (ev): -35.0769 -35.0769 -16.3998 -16.3998 -16.3968 -16.3968 -16.3335 -16.3335 -16.3321 -16.3321 -10.0253 -10.0253 -9.8074 -9.8074 -9.4054 -9.4054 -8.7654 -8.7654 -8.3360 -8.3360 -8.3055 -8.3055 -8.2351 -8.2351 -8.1510 -8.1510 -8.1244 -8.1244 -7.8159 -7.8159 -7.5910 -7.5910 -7.3385 -7.3385 -3.0951 -3.0951 -3.0540 -3.0540 -2.9471 -2.9471 -2.9318 -2.9318 -1.3410 -1.3410 -1.2207 -1.2207 -1.0952 -1.0952 -1.0576 -1.0576 -1.0484 -1.0484 -1.0057 -1.0057 -0.9009 -0.9009 -0.8913 -0.8913 -0.2329 -0.2329 0.2277 0.2277 1.3700 1.3700 2.5537 2.5537 4.0950 4.0950 4.2689 4.2689 4.5530 4.5530 4.7420 4.7420 5.1011 5.1011 5.1902 5.1902 5.6350 5.6350 5.7410 5.7410 5.8431 5.8431 6.0998 6.0998 6.1845 6.1845 6.2876 6.2876 6.4907 6.4907 6.5300 6.5300 6.7802 6.7802 6.7894 6.7894 6.9365 6.9365 7.0541 7.0541 7.0753 7.0753 7.1270 7.1270 7.2704 7.2704 7.3376 7.3376 7.4899 7.4899 7.5670 7.5670 7.6134 7.6134 7.7269 7.7269 7.8597 7.8597 7.8658 7.8658 7.9604 7.9604 7.9997 7.9997 8.0987 8.0987 8.1287 8.1287 11.9357 11.9357 12.4725 12.4725 13.6920 13.6920 14.6325 14.6325 14.8675 14.8675 14.9095 14.9095 15.3835 15.3835 15.3847 15.3847 15.6265 15.6265 15.7128 15.7128 15.7542 15.7542 15.8525 15.8525 16.2209 16.2210 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 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 = 0.0000-0.5303 0.0000 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9644 -2.9644 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2933 -0.2933 0.4141 0.4141 1.0910 1.0910 3.0736 3.0736 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6194 6.6194 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2234 8.2234 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1523 15.1523 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2851 16.2854 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 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 = 0.2500 0.0884 0.1531 ( 33158 PWs) bands (ev): -35.0769 -35.0769 -16.4548 -16.4548 -16.3474 -16.3474 -16.3308 -16.3308 -16.3300 -16.3300 -10.0990 -10.0990 -9.5312 -9.5312 -9.3006 -9.3006 -8.8015 -8.8015 -8.5716 -8.5716 -8.4140 -8.4140 -8.2928 -8.2928 -8.2639 -8.2639 -8.2260 -8.2260 -7.6071 -7.6071 -7.5077 -7.5077 -7.3599 -7.3599 -3.0330 -3.0330 -3.0127 -3.0127 -2.9968 -2.9968 -2.9536 -2.9536 -1.2543 -1.2543 -1.1975 -1.1975 -1.1039 -1.1039 -1.0866 -1.0866 -1.0431 -1.0431 -0.9922 -0.9922 -0.9611 -0.9611 -0.8596 -0.8596 -0.0898 -0.0898 0.1757 0.1757 1.7816 1.7816 2.6171 2.6171 3.2243 3.2243 4.0430 4.0430 4.6833 4.6833 4.7395 4.7395 4.9439 4.9439 5.3868 5.3868 5.3881 5.3881 5.4647 5.4647 5.7413 5.7413 6.3125 6.3125 6.3610 6.3610 6.3766 6.3766 6.3980 6.3980 6.7067 6.7067 6.8864 6.8864 7.0174 7.0174 7.0925 7.0925 7.1676 7.1676 7.1901 7.1901 7.2785 7.2785 7.3014 7.3014 7.3175 7.3175 7.3840 7.3840 7.4262 7.4262 7.4747 7.4747 7.6125 7.6125 7.7273 7.7273 7.8642 7.8642 7.9754 7.9754 8.2017 8.2017 8.2148 8.2148 8.2813 8.2813 11.0662 11.0662 13.5013 13.5013 13.9307 13.9307 13.9736 13.9736 14.1236 14.1236 15.1273 15.1273 15.5140 15.5140 15.6551 15.6551 15.7038 15.7038 15.8737 15.8737 15.8990 15.8990 15.9989 15.9989 16.2061 16.2061 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 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 = 0.2500 0.0884 0.4593 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9644 -2.9644 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2934 -0.2934 0.4141 0.4141 1.0910 1.0910 3.0735 3.0735 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6193 6.6193 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2233 8.2233 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1522 15.1522 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2852 16.2852 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 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 = 0.2500 0.3536 0.3062 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9645 -2.9645 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2933 -0.2933 0.4141 0.4141 1.0910 1.0910 3.0736 3.0736 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6194 6.6194 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2234 8.2234 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1523 15.1523 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2851 16.2852 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 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 = 0.2500 0.3536 0.6124 ( 33116 PWs) bands (ev): -35.0769 -35.0769 -16.3670 -16.3670 -16.3670 -16.3670 -16.3669 -16.3669 -16.3625 -16.3625 -9.8079 -9.8079 -9.8079 -9.8079 -9.8037 -9.8037 -8.3629 -8.3629 -8.3232 -8.3232 -8.3123 -8.3123 -8.3122 -8.3122 -8.1632 -8.1632 -8.1632 -8.1632 -7.6186 -7.6186 -7.6185 -7.6185 -7.6161 -7.6161 -3.0345 -3.0345 -3.0116 -3.0116 -3.0116 -3.0116 -2.9814 -2.9814 -1.2624 -1.2624 -1.2624 -1.2624 -1.1209 -1.1209 -1.1209 -1.1209 -0.9658 -0.9658 -0.9658 -0.9658 -0.8943 -0.8943 -0.8802 -0.8802 0.2042 0.2042 0.2042 0.2042 0.2450 0.2450 3.8921 3.8921 4.1326 4.1326 4.1860 4.1860 4.1860 4.1860 5.0905 5.0905 5.0905 5.0905 5.3561 5.3561 5.3561 5.3561 5.3799 5.3799 6.0520 6.0520 6.2255 6.2255 6.2255 6.2255 6.2349 6.2349 6.3173 6.3173 6.3173 6.3173 6.4456 6.4456 6.5238 6.5238 6.5238 6.5238 7.0445 7.0445 7.0872 7.0872 7.0872 7.0872 7.4932 7.4932 7.6146 7.6146 7.6146 7.6146 7.6964 7.6964 7.7375 7.7375 7.7375 7.7375 7.9827 7.9827 7.9827 7.9827 7.9855 7.9855 8.0864 8.0864 8.1451 8.1451 8.1451 8.1451 12.3206 12.3206 12.3206 12.3206 12.4230 12.4230 15.1337 15.1337 15.1337 15.1337 15.1707 15.1707 15.3514 15.3514 15.3514 15.3514 15.5135 15.5135 15.5135 15.5135 15.5844 15.5844 15.8553 15.8553 16.1508 16.1508 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 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 = 0.2500 0.3536-0.0000 ( 33025 PWs) bands (ev): -35.0769 -35.0769 -16.4360 -16.4360 -16.3599 -16.3599 -16.3598 -16.3598 -16.3054 -16.3054 -10.0972 -10.0972 -9.7919 -9.7919 -9.0953 -9.0953 -8.7741 -8.7741 -8.7590 -8.7590 -8.2443 -8.2443 -8.2371 -8.2371 -8.2276 -8.2276 -8.0600 -8.0600 -7.9064 -7.9064 -7.3903 -7.3903 -7.3101 -7.3101 -3.1973 -3.1973 -2.9603 -2.9603 -2.9337 -2.9337 -2.9291 -2.9291 -1.4106 -1.4106 -1.2902 -1.2902 -1.0816 -1.0816 -1.0722 -1.0722 -0.9979 -0.9979 -0.9839 -0.9839 -0.9323 -0.9323 -0.8423 -0.8423 -0.4565 -0.4565 0.6548 0.6548 2.0717 2.0717 2.4731 2.4731 2.6288 2.6288 4.4679 4.4679 4.5991 4.5991 4.6289 4.6289 4.8265 4.8265 5.4191 5.4191 5.5699 5.5699 5.5722 5.5722 5.8295 5.8295 6.3703 6.3703 6.4761 6.4761 6.5506 6.5506 6.6609 6.6609 6.6649 6.6649 6.7742 6.7742 6.9372 6.9372 7.0164 7.0164 7.0262 7.0262 7.0908 7.0908 7.0991 7.0991 7.2421 7.2421 7.2655 7.2655 7.3935 7.3935 7.5060 7.5060 7.5846 7.5846 7.5970 7.5970 7.6533 7.6533 7.8465 7.8465 7.8625 7.8625 8.0589 8.0589 8.0669 8.0669 8.3703 8.3703 11.5671 11.5671 13.1913 13.1913 14.2040 14.2040 14.3091 14.3091 14.4455 14.4455 14.5423 14.5423 14.7650 14.7650 15.2624 15.2624 15.5694 15.5694 15.5728 15.5728 15.9669 15.9669 16.4152 16.4153 16.4487 16.4487 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 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 = 0.2500-0.4419-0.1531 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9644 -2.9644 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2934 -0.2934 0.4141 0.4141 1.0910 1.0910 3.0735 3.0735 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6193 6.6193 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2233 8.2233 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1522 15.1522 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2852 16.2852 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 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 = 0.2500-0.4419-0.7655 ( 33150 PWs) bands (ev): -35.0769 -35.0769 -16.3955 -16.3955 -16.3940 -16.3940 -16.3733 -16.3733 -16.2963 -16.2963 -10.0568 -10.0568 -9.9813 -9.9813 -9.1348 -9.1348 -8.7317 -8.7317 -8.5700 -8.5700 -8.3108 -8.3108 -8.2010 -8.2010 -8.1677 -8.1677 -8.1417 -8.1417 -7.8757 -7.8757 -7.3475 -7.3475 -7.2899 -7.2899 -3.2981 -3.2981 -2.9413 -2.9413 -2.9100 -2.9100 -2.9020 -2.9020 -1.5286 -1.5286 -1.4364 -1.4364 -1.1353 -1.1353 -1.0270 -1.0270 -0.9482 -0.9482 -0.9295 -0.9295 -0.8795 -0.8795 -0.8585 -0.8585 -0.5453 -0.5453 1.0490 1.0490 1.6279 1.6279 2.4677 2.4677 3.2509 3.2509 3.6719 3.6719 4.3754 4.3754 4.5524 4.5524 4.7515 4.7515 5.8425 5.8425 5.8910 5.8910 6.0468 6.0468 6.1306 6.1306 6.3414 6.3414 6.3766 6.3766 6.4639 6.4639 6.5297 6.5297 6.6047 6.6047 6.7209 6.7209 6.7802 6.7802 6.8802 6.8802 6.9480 6.9480 7.0077 7.0077 7.1390 7.1390 7.2776 7.2776 7.3226 7.3226 7.3536 7.3536 7.4396 7.4396 7.5096 7.5096 7.5393 7.5393 7.6689 7.6689 7.7941 7.7941 7.8964 7.8964 8.1413 8.1413 8.1824 8.1824 8.3187 8.3187 12.3109 12.3109 12.6390 12.6390 13.7033 13.7033 14.2055 14.2055 14.4538 14.4538 14.9680 14.9680 15.0524 15.0524 15.1331 15.1331 15.4529 15.4529 15.5128 15.5128 15.5188 15.5188 15.8340 15.8340 16.2488 16.2489 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 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 = 0.2500-0.1768 0.0000 ( 33158 PWs) bands (ev): -35.0769 -35.0769 -16.4548 -16.4548 -16.3474 -16.3474 -16.3308 -16.3308 -16.3300 -16.3300 -10.0990 -10.0990 -9.5312 -9.5312 -9.3005 -9.3005 -8.8017 -8.8017 -8.5715 -8.5715 -8.4139 -8.4139 -8.2928 -8.2928 -8.2640 -8.2640 -8.2260 -8.2260 -7.6070 -7.6070 -7.5077 -7.5077 -7.3600 -7.3600 -3.0330 -3.0330 -3.0127 -3.0127 -2.9968 -2.9968 -2.9536 -2.9536 -1.2543 -1.2543 -1.1975 -1.1975 -1.1039 -1.1039 -1.0866 -1.0866 -1.0431 -1.0431 -0.9922 -0.9922 -0.9611 -0.9611 -0.8596 -0.8596 -0.0898 -0.0898 0.1757 0.1757 1.7816 1.7816 2.6170 2.6170 3.2244 3.2244 4.0431 4.0431 4.6833 4.6833 4.7395 4.7395 4.9439 4.9439 5.3868 5.3868 5.3881 5.3881 5.4647 5.4647 5.7413 5.7413 6.3125 6.3125 6.3610 6.3610 6.3766 6.3766 6.3980 6.3980 6.7067 6.7067 6.8864 6.8864 7.0173 7.0173 7.0924 7.0924 7.1676 7.1676 7.1901 7.1901 7.2786 7.2786 7.3015 7.3015 7.3175 7.3175 7.3839 7.3839 7.4262 7.4262 7.4747 7.4747 7.6125 7.6125 7.7273 7.7273 7.8642 7.8642 7.9754 7.9754 8.2017 8.2017 8.2148 8.2148 8.2813 8.2813 11.0662 11.0662 13.5013 13.5013 13.9307 13.9307 13.9735 13.9735 14.1236 14.1236 15.1272 15.1272 15.5140 15.5140 15.6551 15.6551 15.7038 15.7038 15.8737 15.8737 15.8990 15.8990 15.9990 15.9990 16.2061 16.2061 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 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 = 0.2500-0.1768 0.3062 ( 33025 PWs) bands (ev): -35.0769 -35.0769 -16.4360 -16.4360 -16.3599 -16.3599 -16.3598 -16.3598 -16.3054 -16.3054 -10.0972 -10.0972 -9.7918 -9.7918 -9.0952 -9.0952 -8.7742 -8.7742 -8.7591 -8.7591 -8.2442 -8.2442 -8.2371 -8.2371 -8.2277 -8.2277 -8.0600 -8.0600 -7.9063 -7.9063 -7.3903 -7.3903 -7.3101 -7.3101 -3.1973 -3.1973 -2.9603 -2.9603 -2.9337 -2.9337 -2.9291 -2.9291 -1.4106 -1.4106 -1.2902 -1.2902 -1.0816 -1.0816 -1.0722 -1.0722 -0.9979 -0.9979 -0.9839 -0.9839 -0.9323 -0.9323 -0.8423 -0.8423 -0.4565 -0.4565 0.6549 0.6549 2.0717 2.0717 2.4731 2.4731 2.6287 2.6287 4.4679 4.4679 4.5991 4.5991 4.6289 4.6289 4.8266 4.8266 5.4192 5.4192 5.5699 5.5699 5.5723 5.5723 5.8294 5.8294 6.3704 6.3704 6.4761 6.4761 6.5506 6.5506 6.6609 6.6609 6.6649 6.6649 6.7741 6.7741 6.9371 6.9371 7.0164 7.0164 7.0261 7.0261 7.0909 7.0909 7.0992 7.0992 7.2421 7.2421 7.2655 7.2655 7.3935 7.3935 7.5060 7.5060 7.5846 7.5846 7.5970 7.5970 7.6534 7.6534 7.8465 7.8465 7.8625 7.8625 8.0589 8.0589 8.0669 8.0669 8.3702 8.3702 11.5672 11.5672 13.1912 13.1912 14.2040 14.2040 14.3091 14.3091 14.4455 14.4455 14.5423 14.5423 14.7650 14.7650 15.2624 15.2624 15.5694 15.5694 15.5728 15.5728 15.9669 15.9669 16.4152 16.4152 16.4487 16.4488 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 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 = 0.2500-0.1768-0.6124 ( 33150 PWs) bands (ev): -35.0769 -35.0769 -16.3955 -16.3955 -16.3940 -16.3940 -16.3733 -16.3733 -16.2963 -16.2963 -10.0568 -10.0568 -9.9813 -9.9813 -9.1347 -9.1347 -8.7319 -8.7319 -8.5699 -8.5699 -8.3108 -8.3108 -8.2010 -8.2010 -8.1676 -8.1676 -8.1417 -8.1417 -7.8757 -7.8757 -7.3475 -7.3475 -7.2899 -7.2899 -3.2981 -3.2981 -2.9413 -2.9413 -2.9100 -2.9100 -2.9020 -2.9020 -1.5286 -1.5286 -1.4364 -1.4364 -1.1353 -1.1353 -1.0270 -1.0270 -0.9482 -0.9482 -0.9295 -0.9295 -0.8795 -0.8795 -0.8585 -0.8585 -0.5453 -0.5453 1.0490 1.0490 1.6279 1.6279 2.4676 2.4676 3.2510 3.2510 3.6719 3.6719 4.3754 4.3754 4.5524 4.5524 4.7515 4.7515 5.8424 5.8424 5.8910 5.8910 6.0468 6.0468 6.1306 6.1306 6.3414 6.3414 6.3766 6.3766 6.4639 6.4639 6.5298 6.5298 6.6048 6.6048 6.7208 6.7208 6.7801 6.7801 6.8802 6.8802 6.9479 6.9479 7.0077 7.0077 7.1390 7.1390 7.2777 7.2777 7.3226 7.3226 7.3536 7.3536 7.4396 7.4396 7.5095 7.5095 7.5393 7.5393 7.6689 7.6689 7.7940 7.7940 7.8965 7.8965 8.1413 8.1413 8.1824 8.1824 8.3187 8.3187 12.3109 12.3109 12.6390 12.6390 13.7033 13.7033 14.2055 14.2055 14.4538 14.4538 14.9680 14.9680 15.0524 15.0524 15.1331 15.1331 15.4530 15.4530 15.5128 15.5128 15.5188 15.5188 15.8340 15.8340 16.2488 16.2488 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 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 =-0.5000-0.1768-0.3062 ( 33108 PWs) bands (ev): -35.0769 -35.0769 -16.3998 -16.3998 -16.3968 -16.3968 -16.3335 -16.3335 -16.3321 -16.3321 -10.0253 -10.0253 -9.8074 -9.8074 -9.4054 -9.4054 -8.7654 -8.7654 -8.3360 -8.3360 -8.3055 -8.3055 -8.2351 -8.2351 -8.1510 -8.1510 -8.1244 -8.1244 -7.8159 -7.8159 -7.5910 -7.5910 -7.3385 -7.3385 -3.0951 -3.0951 -3.0540 -3.0540 -2.9471 -2.9471 -2.9318 -2.9318 -1.3410 -1.3410 -1.2207 -1.2207 -1.0952 -1.0952 -1.0576 -1.0576 -1.0484 -1.0484 -1.0057 -1.0057 -0.9009 -0.9009 -0.8913 -0.8913 -0.2329 -0.2329 0.2277 0.2277 1.3700 1.3700 2.5537 2.5537 4.0950 4.0950 4.2689 4.2689 4.5530 4.5530 4.7420 4.7420 5.1011 5.1011 5.1902 5.1902 5.6350 5.6350 5.7410 5.7410 5.8431 5.8431 6.0998 6.0998 6.1845 6.1845 6.2876 6.2876 6.4907 6.4907 6.5300 6.5300 6.7802 6.7802 6.7894 6.7894 6.9365 6.9365 7.0541 7.0541 7.0753 7.0753 7.1270 7.1270 7.2704 7.2704 7.3376 7.3376 7.4899 7.4899 7.5670 7.5670 7.6134 7.6134 7.7269 7.7269 7.8597 7.8597 7.8658 7.8658 7.9604 7.9604 7.9997 7.9997 8.0987 8.0987 8.1287 8.1287 11.9357 11.9357 12.4725 12.4725 13.6920 13.6920 14.6325 14.6325 14.8675 14.8675 14.9095 14.9095 15.3835 15.3835 15.3847 15.3847 15.6265 15.6265 15.7128 15.7128 15.7542 15.7542 15.8525 15.8525 16.2209 16.2209 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 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 =-0.5000-0.1768 0.0000 ( 33118 PWs) bands (ev): -35.0769 -35.0769 -16.4146 -16.4146 -16.3634 -16.3634 -16.3623 -16.3623 -16.3220 -16.3220 -10.0257 -10.0257 -9.7992 -9.7992 -9.4402 -9.4402 -8.6262 -8.6262 -8.4724 -8.4724 -8.3186 -8.3186 -8.2088 -8.2088 -8.1763 -8.1763 -8.1019 -8.1019 -7.8436 -7.8436 -7.4986 -7.4986 -7.3897 -7.3897 -3.1348 -3.1348 -2.9816 -2.9816 -2.9645 -2.9645 -2.9482 -2.9482 -1.3632 -1.3632 -1.1755 -1.1755 -1.1584 -1.1584 -1.0779 -1.0779 -1.0456 -1.0456 -0.9488 -0.9488 -0.9001 -0.9001 -0.8826 -0.8826 -0.2933 -0.2933 0.4141 0.4141 1.0910 1.0910 3.0736 3.0736 3.5707 3.5707 4.1646 4.1646 4.6737 4.6737 4.8860 4.8860 4.9113 4.9113 5.2847 5.2847 5.6397 5.6397 5.7579 5.7579 5.7713 5.7713 6.2096 6.2096 6.2976 6.2976 6.4532 6.4532 6.4872 6.4872 6.5365 6.5365 6.6025 6.6025 6.6194 6.6194 6.7035 6.7035 7.1100 7.1100 7.1365 7.1365 7.2530 7.2530 7.2669 7.2669 7.3528 7.3528 7.4578 7.4578 7.6315 7.6315 7.6530 7.6530 7.6855 7.6855 7.8455 7.8455 7.9052 7.9052 7.9195 7.9195 8.0628 8.0628 8.0800 8.0800 8.2234 8.2234 11.8009 11.8009 12.7520 12.7520 13.3025 13.3025 14.5769 14.5769 14.7874 14.7874 15.1523 15.1523 15.2359 15.2359 15.3616 15.3616 15.4879 15.4879 15.5512 15.5512 15.9146 15.9146 15.9835 15.9835 16.2852 16.2854 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 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7.5393 7.5393 7.6689 7.6689 7.7941 7.7941 7.8964 7.8964 8.1413 8.1413 8.1824 8.1824 8.3187 8.3187 12.3109 12.3109 12.6390 12.6390 13.7033 13.7033 14.2055 14.2055 14.4538 14.4538 14.9680 14.9680 15.0524 15.0524 15.1331 15.1331 15.4529 15.4529 15.5128 15.5128 15.5188 15.5188 15.8340 15.8340 16.2488 16.2488 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 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2.5536 4.0951 4.0951 4.2689 4.2689 4.5530 4.5530 4.7420 4.7420 5.1011 5.1011 5.1902 5.1902 5.6349 5.6349 5.7410 5.7410 5.8431 5.8431 6.0999 6.0999 6.1846 6.1846 6.2875 6.2875 6.4908 6.4908 6.5301 6.5301 6.7801 6.7801 6.7894 6.7894 6.9365 6.9365 7.0541 7.0541 7.0754 7.0754 7.1269 7.1269 7.2705 7.2705 7.3377 7.3377 7.4899 7.4899 7.5670 7.5670 7.6134 7.6134 7.7269 7.7269 7.8597 7.8597 7.8659 7.8659 7.9603 7.9603 7.9996 7.9996 8.0986 8.0986 8.1287 8.1287 11.9357 11.9357 12.4725 12.4725 13.6919 13.6919 14.6325 14.6325 14.8674 14.8674 14.9095 14.9095 15.3835 15.3835 15.3847 15.3847 15.6265 15.6265 15.7128 15.7128 15.7542 15.7542 15.8525 15.8525 16.2210 16.2210 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 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 =-0.5000-0.7071-0.3062 ( 33150 PWs) bands (ev): -35.0769 -35.0769 -16.3955 -16.3955 -16.3940 -16.3940 -16.3733 -16.3733 -16.2963 -16.2963 -10.0568 -10.0568 -9.9813 -9.9813 -9.1347 -9.1347 -8.7319 -8.7319 -8.5699 -8.5699 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15.8340 16.2488 16.2488 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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7.0894 7.2684 7.2684 7.2685 7.2685 7.2738 7.2738 7.2969 7.2969 7.2969 7.2969 7.3053 7.3053 7.7437 7.7437 7.7437 7.7437 7.7550 7.7550 8.3963 8.3963 8.4163 8.4163 8.4163 8.4163 12.6920 12.6920 12.6921 12.6921 13.5185 13.5185 13.7951 13.7951 13.7951 13.7951 15.1634 15.1634 15.1903 15.1903 15.1903 15.1903 15.1991 15.1991 15.6274 15.6274 15.6274 15.6274 15.6293 15.6293 16.1071 16.1071 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 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 10.0285 ev ! total energy = -716.00843421 Ry Harris-Foulkes estimate = -716.00843419 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.49882990 Ry hartree contribution = 130.59550028 Ry xc contribution = -213.12088800 Ry ewald contribution = -545.98421658 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 40 iterations Writing output data file Ba4LixSbO4x3.save init_run : 15.74s CPU 16.00s WALL ( 1 calls) electrons : 1917.20s CPU 1932.95s WALL ( 1 calls) Called by init_run: wfcinit : 15.04s CPU 15.18s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1662.15s CPU 1671.34s WALL ( 40 calls) sum_band : 247.41s CPU 251.13s WALL ( 40 calls) v_of_rho : 0.62s CPU 0.64s WALL ( 41 calls) v_h : 0.05s CPU 0.05s WALL ( 41 calls) v_xc : 0.57s CPU 0.58s WALL ( 41 calls) newd : 6.48s CPU 9.32s WALL ( 41 calls) mix_rho : 0.56s CPU 0.56s WALL ( 40 calls) Called by c_bands: init_us_2 : 4.09s CPU 4.06s WALL ( 1944 calls) cegterg : 1605.67s CPU 1614.19s WALL ( 960 calls) Called by sum_band: sum_band:bec : 10.63s CPU 10.59s WALL ( 960 calls) addusdens : 3.10s CPU 5.39s WALL ( 40 calls) Called by *egterg: h_psi : 1174.93s CPU 1183.08s WALL ( 4029 calls) s_psi : 69.79s CPU 69.55s WALL ( 4029 calls) g_psi : 1.44s CPU 1.51s WALL ( 3045 calls) cdiaghg : 196.28s CPU 196.81s WALL ( 4005 calls) cegterg:over : 64.12s CPU 64.19s WALL ( 3045 calls) cegterg:upda : 53.04s CPU 52.93s WALL ( 3045 calls) cegterg:last : 20.44s CPU 20.45s WALL ( 960 calls) cdiaghg:chol : 8.75s CPU 8.75s WALL ( 4005 calls) cdiaghg:inve : 7.03s CPU 7.03s WALL ( 4005 calls) cdiaghg:para : 15.16s CPU 15.18s WALL ( 8010 calls) Called by h_psi: h_psi:vloc : 1041.31s CPU 1049.33s WALL ( 4029 calls) h_psi:vnl : 129.24s CPU 129.35s WALL ( 4029 calls) add_vuspsi : 61.61s CPU 61.76s WALL ( 4029 calls) General routines calbec : 92.64s CPU 92.63s WALL ( 4989 calls) fft : 1.17s CPU 1.21s WALL ( 775 calls) fftw : 1197.88s CPU 1207.69s WALL ( 1858012 calls) Parallel routines fft_scatter : 653.12s CPU 659.05s WALL ( 1858787 calls) PWSCF : 32m38.48s CPU 33m 3.52s WALL This run was terminated on: 23:19:26 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=