Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6:17 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 20 2435 2390 350 Max 72 72 21 2441 2407 352 Sum 2587 2575 721 87795 86307 12627 bravais-lattice index = 14 lattice parameter (alat) = 10.8048 a.u. unit-cell volume = 891.9443 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.804821 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Ba 10.00 137.32700 Ba( 1.00) Re 15.00 186.20700 Re( 1.00) O 6.00 15.99940 O( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 86307 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 614, 106) NL pseudopotentials 1.04 Mb ( 307, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2439) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.97 Mb ( 614, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.72 Mb ( 222, 2, 106) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.96531, renormalised to 88.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 18.4 secs total energy = -777.65504143 Ry Harris-Foulkes estimate = -780.88138909 Ry estimated scf accuracy < 4.03079675 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 4.1 total cpu time spent up to now is 31.9 secs total energy = -775.10207629 Ry Harris-Foulkes estimate = -784.95823524 Ry estimated scf accuracy < 37.20507702 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 3.2 total cpu time spent up to now is 42.0 secs total energy = -779.19230712 Ry Harris-Foulkes estimate = -782.68348331 Ry estimated scf accuracy < 12.96693296 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 2.8 total cpu time spent up to now is 50.1 secs total energy = -779.92486994 Ry Harris-Foulkes estimate = -780.02562580 Ry estimated scf accuracy < 0.98023407 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.1 total cpu time spent up to now is 59.5 secs total energy = -780.05772549 Ry Harris-Foulkes estimate = -780.11298014 Ry estimated scf accuracy < 0.24153573 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 67.3 secs total energy = -779.96242575 Ry Harris-Foulkes estimate = -780.16239144 Ry estimated scf accuracy < 3.03282321 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 75.0 secs total energy = -780.09303761 Ry Harris-Foulkes estimate = -780.11325712 Ry estimated scf accuracy < 0.25218407 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.2 secs total energy = -780.09636382 Ry Harris-Foulkes estimate = -780.09884243 Ry estimated scf accuracy < 0.04035998 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 2.7 total cpu time spent up to now is 90.0 secs total energy = -780.09773112 Ry Harris-Foulkes estimate = -780.09775665 Ry estimated scf accuracy < 0.00080583 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 7.1 total cpu time spent up to now is 104.4 secs total energy = -780.09797240 Ry Harris-Foulkes estimate = -780.09799553 Ry estimated scf accuracy < 0.00163254 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -780.09788519 Ry Harris-Foulkes estimate = -780.09797613 Ry estimated scf accuracy < 0.00121137 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.7 secs total energy = -780.09792660 Ry Harris-Foulkes estimate = -780.09792753 Ry estimated scf accuracy < 0.00000446 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-09, avg # of iterations = 4.3 total cpu time spent up to now is 129.7 secs total energy = -780.09792783 Ry Harris-Foulkes estimate = -780.09792825 Ry estimated scf accuracy < 0.00000142 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.3 total cpu time spent up to now is 137.6 secs total energy = -780.09792783 Ry Harris-Foulkes estimate = -780.09792805 Ry estimated scf accuracy < 0.00000192 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 145.7 secs total energy = -780.09792798 Ry Harris-Foulkes estimate = -780.09792799 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 4.1 total cpu time spent up to now is 158.1 secs total energy = -780.09792799 Ry Harris-Foulkes estimate = -780.09792800 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 165.3 secs total energy = -780.09792799 Ry Harris-Foulkes estimate = -780.09792800 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 3.1 total cpu time spent up to now is 175.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10849 PWs) bands (ev): -78.9458 -78.9458 -69.8364 -69.8364 -44.6354 -44.6354 -42.9027 -42.9027 -42.9027 -42.9027 -39.7221 -39.7221 -28.7968 -28.7968 -28.7968 -28.7968 -14.2412 -14.2412 -14.0080 -14.0080 -6.7915 -6.7915 -6.0668 -6.0668 -6.0668 -6.0668 -5.7955 -5.7955 -5.5587 -5.5587 -5.5587 -5.5587 -1.2875 -1.2875 -0.7763 -0.7763 0.4033 0.4033 0.4033 0.4033 1.1627 1.1627 1.1627 1.1627 5.0519 5.0519 5.8361 5.8361 5.8361 5.8361 6.9818 6.9818 7.2322 7.2322 7.2322 7.2322 7.5243 7.5243 8.1183 8.1183 8.1183 8.1183 9.3542 9.3542 9.3542 9.3542 9.3699 9.3699 10.0142 10.0142 10.1777 10.1777 10.1777 10.1777 10.4414 10.4414 10.4598 10.4598 10.4598 10.4598 11.2436 11.2436 11.2436 11.2436 11.4409 11.4409 12.5500 12.5500 12.5500 12.5500 13.5120 13.5120 13.5120 13.5120 13.8178 13.8178 15.6969 15.6969 15.6969 15.6969 17.1649 17.1649 17.2005 17.2028 17.2102 17.2102 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 10816 PWs) bands (ev): -78.9454 -78.9454 -69.8364 -69.8364 -44.6353 -44.6353 -42.9027 -42.9027 -42.9026 -42.9026 -39.7221 -39.7221 -28.7969 -28.7969 -28.7968 -28.7968 -14.2128 -14.2128 -14.0252 -14.0252 -6.8012 -6.8012 -6.1054 -6.1054 -6.1019 -6.1019 -5.8558 -5.8558 -5.6292 -5.6292 -5.5375 -5.5375 -1.1395 -1.1395 -0.7353 -0.7353 0.5328 0.5328 0.6668 0.6668 1.1584 1.1584 1.2657 1.2657 5.3195 5.3195 5.8454 5.8454 5.8522 5.8522 6.8186 6.8186 7.0215 7.0215 7.1280 7.1280 7.3810 7.3810 7.8937 7.8937 8.0801 8.0801 9.0048 9.0048 9.0210 9.0210 9.4431 9.4431 9.4679 9.4679 9.8421 9.8421 9.9223 9.9223 10.2371 10.2371 10.2615 10.2615 10.3511 10.3511 11.5158 11.5158 11.5890 11.5890 11.7409 11.7409 12.8768 12.8768 12.8992 12.8992 13.3659 13.3659 13.3954 13.3954 13.7139 13.7139 16.2093 16.2093 16.2169 16.2169 17.5269 17.5269 17.5502 17.5502 17.6191 17.6191 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 0.9950 0.9950 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 10765 PWs) bands (ev): -78.9449 -78.9449 -69.8363 -69.8363 -44.6351 -44.6351 -42.9026 -42.9026 -42.9025 -42.9025 -39.7220 -39.7220 -28.7970 -28.7970 -28.7968 -28.7968 -14.1454 -14.1454 -14.0743 -14.0743 -6.8028 -6.8028 -6.1596 -6.1596 -6.1531 -6.1531 -6.0498 -6.0498 -5.6531 -5.6531 -5.5087 -5.5087 -0.8721 -0.8721 -0.7112 -0.7112 0.8146 0.8146 1.0872 1.0872 1.1949 1.1949 1.4100 1.4100 5.7636 5.7636 5.8604 5.8604 5.8845 5.8845 6.4944 6.4944 6.8738 6.8738 6.8796 6.8796 6.9431 6.9431 7.7637 7.7637 8.0161 8.0161 8.3900 8.3900 8.5882 8.5882 8.6588 8.6588 9.5720 9.5720 9.6448 9.6448 9.6549 9.6549 9.8898 9.8898 9.9210 9.9210 10.1181 10.1181 11.9998 11.9998 12.0681 12.0681 12.1674 12.1674 12.9866 12.9866 13.1071 13.1071 13.3893 13.3893 13.4544 13.4544 13.4755 13.4755 17.3199 17.3199 17.3986 17.3986 17.7312 17.7312 17.8190 17.8190 18.3107 18.3107 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 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 10816 PWs) bands (ev): -78.9454 -78.9454 -69.8364 -69.8364 -44.6353 -44.6353 -42.9027 -42.9027 -42.9026 -42.9026 -39.7221 -39.7221 -28.7969 -28.7969 -28.7968 -28.7968 -14.2128 -14.2128 -14.0252 -14.0252 -6.8012 -6.8012 -6.1054 -6.1054 -6.1019 -6.1019 -5.8558 -5.8558 -5.6292 -5.6292 -5.5375 -5.5375 -1.1395 -1.1395 -0.7353 -0.7353 0.5328 0.5328 0.6668 0.6668 1.1584 1.1584 1.2657 1.2657 5.3195 5.3195 5.8454 5.8454 5.8522 5.8522 6.8186 6.8186 7.0215 7.0215 7.1280 7.1280 7.3810 7.3810 7.8937 7.8937 8.0801 8.0801 9.0048 9.0048 9.0210 9.0210 9.4431 9.4431 9.4679 9.4679 9.8421 9.8421 9.9223 9.9223 10.2371 10.2371 10.2615 10.2615 10.3511 10.3511 11.5158 11.5158 11.5890 11.5890 11.7409 11.7409 12.8768 12.8768 12.8992 12.8992 13.3659 13.3659 13.3954 13.3954 13.7139 13.7139 16.2093 16.2093 16.2169 16.2169 17.5269 17.5269 17.5502 17.5502 17.6191 17.6191 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 0.9950 0.9950 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 10794 PWs) bands (ev): -78.9452 -78.9452 -69.8364 -69.8364 -44.6352 -44.6352 -42.9027 -42.9027 -42.9026 -42.9026 -39.7221 -39.7221 -28.7969 -28.7969 -28.7968 -28.7968 -14.2057 -14.2057 -14.0282 -14.0282 -6.8222 -6.8222 -6.1758 -6.1758 -6.0574 -6.0574 -5.8303 -5.8303 -5.6194 -5.6194 -5.5862 -5.5862 -1.0875 -1.0875 -0.7165 -0.7165 0.6223 0.6223 0.7012 0.7012 1.2175 1.2175 1.2477 1.2477 5.2391 5.2391 5.8310 5.8310 5.9454 5.9454 6.7418 6.7418 6.9987 6.9987 7.0413 7.0413 7.4215 7.4215 7.8892 7.8892 8.0160 8.0160 9.0862 9.0862 9.1088 9.1088 9.1110 9.1110 9.3799 9.3799 9.8381 9.8381 9.8930 9.8930 10.1122 10.1122 10.1519 10.1519 10.4300 10.4300 11.2875 11.2875 11.8213 11.8213 11.9382 11.9382 12.5536 12.5536 13.1209 13.1209 13.3762 13.3762 13.3771 13.3771 13.7268 13.7268 16.3187 16.3187 16.4012 16.4012 17.0951 17.0951 17.8813 17.8813 18.0206 18.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 10786 PWs) bands (ev): -78.9451 -78.9451 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7968 -28.7968 -14.1580 -14.1580 -14.0592 -14.0592 -6.8450 -6.8450 -6.2880 -6.2880 -6.0987 -6.0987 -5.8860 -5.8860 -5.6765 -5.6765 -5.5485 -5.5485 -0.8643 -0.8643 -0.6702 -0.6702 0.8580 0.8580 1.1142 1.1142 1.2059 1.2059 1.3731 1.3731 5.3184 5.3184 5.8284 5.8284 6.0316 6.0316 6.3938 6.3938 6.8253 6.8253 6.8730 6.8730 7.2709 7.2709 7.7742 7.7742 8.0116 8.0116 8.6242 8.6242 8.6763 8.6763 9.0013 9.0013 9.3384 9.3384 9.4983 9.4983 9.6061 9.6061 9.7699 9.7699 9.8340 9.8340 10.2864 10.2864 11.6195 11.6195 12.1605 12.1605 12.2449 12.2449 12.8696 12.8696 13.1676 13.1676 13.2237 13.2237 13.3420 13.3420 13.6204 13.6204 16.9861 16.9861 17.1249 17.1249 17.4247 17.4247 18.3414 18.3414 18.4073 18.4073 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 10771 PWs) bands (ev): -78.9450 -78.9450 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7969 -28.7969 -14.1132 -14.1132 -14.0979 -14.0979 -6.8226 -6.8226 -6.3539 -6.3539 -6.1587 -6.1587 -5.8968 -5.8968 -5.6622 -5.6622 -5.5419 -5.5419 -0.7443 -0.7443 -0.6915 -0.6915 1.0188 1.0188 1.1265 1.1265 1.3321 1.3321 1.3843 1.3843 5.4122 5.4122 5.8253 5.8253 5.9652 5.9652 6.4875 6.4875 6.6234 6.6234 6.8268 6.8268 7.1165 7.1165 7.7869 7.7869 8.0285 8.0285 8.4570 8.4570 8.5996 8.5996 8.6949 8.6949 9.2514 9.2514 9.4320 9.4320 9.5200 9.5200 9.7658 9.7658 9.8201 9.8201 10.0493 10.0493 12.1025 12.1025 12.1630 12.1630 12.2623 12.2623 12.9506 12.9506 13.0699 13.0699 13.2072 13.2072 13.4089 13.4089 13.5436 13.5436 17.3122 17.3122 17.7834 17.7834 17.8620 17.8620 18.1981 18.1981 18.4206 18.4206 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 0.4693 0.4693 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10793 PWs) bands (ev): -78.9452 -78.9452 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7969 -28.7969 -28.7968 -28.7968 -14.1740 -14.1740 -14.0500 -14.0500 -6.8156 -6.8156 -6.2024 -6.2024 -6.1581 -6.1581 -5.8641 -5.8641 -5.6781 -5.6781 -5.5323 -5.5323 -0.9537 -0.9537 -0.6907 -0.6907 0.7456 0.7456 0.9788 0.9788 1.1896 1.1896 1.3384 1.3384 5.4495 5.4495 5.8599 5.8599 5.9677 5.9677 6.5203 6.5203 6.8820 6.8820 6.9646 6.9646 7.1898 7.1898 7.7897 7.7897 8.0287 8.0287 8.6216 8.6216 8.8724 8.8724 9.0398 9.0398 9.3947 9.3947 9.5303 9.5303 9.6620 9.6620 9.9972 9.9972 10.0467 10.0467 10.1818 10.1818 11.7925 11.7925 11.9182 11.9182 12.0792 12.0792 12.8262 12.8262 13.1528 13.1528 13.2728 13.2728 13.4259 13.4259 13.6121 13.6121 16.8181 16.8181 17.0743 17.0743 17.5735 17.5735 17.8025 17.8025 18.3046 18.3046 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 10765 PWs) bands (ev): -78.9449 -78.9449 -69.8363 -69.8363 -44.6351 -44.6351 -42.9026 -42.9026 -42.9025 -42.9025 -39.7220 -39.7220 -28.7970 -28.7970 -28.7968 -28.7968 -14.1454 -14.1454 -14.0743 -14.0743 -6.8028 -6.8028 -6.1596 -6.1596 -6.1531 -6.1531 -6.0498 -6.0498 -5.6531 -5.6531 -5.5087 -5.5087 -0.8721 -0.8721 -0.7112 -0.7112 0.8146 0.8146 1.0872 1.0872 1.1949 1.1949 1.4100 1.4100 5.7636 5.7636 5.8604 5.8604 5.8845 5.8845 6.4944 6.4944 6.8738 6.8738 6.8796 6.8796 6.9431 6.9431 7.7637 7.7637 8.0161 8.0161 8.3900 8.3900 8.5882 8.5882 8.6588 8.6588 9.5720 9.5720 9.6448 9.6448 9.6549 9.6549 9.8898 9.8898 9.9210 9.9210 10.1181 10.1181 11.9998 11.9998 12.0681 12.0681 12.1674 12.1674 12.9866 12.9866 13.1071 13.1071 13.3893 13.3893 13.4544 13.4544 13.4755 13.4755 17.3199 17.3199 17.3986 17.3986 17.7312 17.7312 17.8190 17.8190 18.3107 18.3107 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 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 10786 PWs) bands (ev): -78.9451 -78.9451 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7968 -28.7968 -14.1580 -14.1580 -14.0592 -14.0592 -6.8450 -6.8450 -6.2880 -6.2880 -6.0987 -6.0987 -5.8860 -5.8860 -5.6765 -5.6765 -5.5485 -5.5485 -0.8643 -0.8643 -0.6702 -0.6702 0.8580 0.8580 1.1142 1.1142 1.2059 1.2059 1.3731 1.3731 5.3184 5.3184 5.8284 5.8284 6.0316 6.0316 6.3938 6.3938 6.8253 6.8253 6.8730 6.8730 7.2709 7.2709 7.7742 7.7742 8.0116 8.0116 8.6242 8.6242 8.6763 8.6763 9.0013 9.0013 9.3384 9.3384 9.4983 9.4983 9.6061 9.6061 9.7699 9.7699 9.8340 9.8340 10.2864 10.2864 11.6195 11.6195 12.1605 12.1605 12.2449 12.2449 12.8696 12.8696 13.1676 13.1676 13.2237 13.2237 13.3420 13.3420 13.6204 13.6204 16.9861 16.9861 17.1249 17.1249 17.4247 17.4247 18.3414 18.3414 18.4073 18.4073 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 10762 PWs) bands (ev): -78.9449 -78.9449 -69.8363 -69.8363 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7220 -39.7220 -28.7970 -28.7970 -28.7969 -28.7969 -14.1468 -14.1468 -14.0605 -14.0605 -6.9257 -6.9257 -6.3417 -6.3417 -6.0421 -6.0421 -5.8803 -5.8803 -5.7115 -5.7115 -5.5599 -5.5599 -0.7504 -0.7504 -0.6217 -0.6217 1.0072 1.0072 1.2772 1.2772 1.3167 1.3167 1.3877 1.3877 4.9728 4.9728 5.7958 5.7958 6.0443 6.0443 6.1449 6.1449 6.6792 6.6792 6.8008 6.8008 7.4390 7.4390 7.7462 7.7462 8.2318 8.2318 8.6062 8.6062 8.7064 8.7064 8.9556 8.9556 9.0067 9.0067 9.5311 9.5311 9.6002 9.6002 9.6387 9.6387 9.7098 9.7098 10.3920 10.3920 11.2873 11.2873 12.3213 12.3213 12.3870 12.3870 12.5563 12.5563 13.0357 13.0357 13.2199 13.2199 13.3573 13.3573 13.7709 13.7709 16.3995 16.3995 17.3664 17.3664 17.7853 17.7853 18.3526 18.3526 18.7427 18.7427 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 10754 PWs) bands (ev): -78.9449 -78.9449 -69.8363 -69.8363 -44.6351 -44.6351 -42.9026 -42.9026 -42.9025 -42.9025 -39.7220 -39.7220 -28.7970 -28.7970 -28.7969 -28.7969 -14.1234 -14.1234 -14.0800 -14.0800 -6.8991 -6.8991 -6.4159 -6.4159 -6.0987 -6.0987 -5.8533 -5.8533 -5.6793 -5.6793 -5.5709 -5.5709 -0.6780 -0.6780 -0.6280 -0.6280 1.1241 1.1241 1.2764 1.2764 1.3679 1.3679 1.4058 1.4058 5.0170 5.0170 5.7907 5.7907 6.0187 6.0187 6.1945 6.1945 6.5207 6.5207 6.7459 6.7459 7.4084 7.4084 7.7343 7.7343 8.1627 8.1627 8.5683 8.5683 8.6171 8.6171 9.1386 9.1386 9.2733 9.2733 9.2838 9.2838 9.3680 9.3680 9.4571 9.4571 9.5113 9.5113 10.2840 10.2840 11.6345 11.6345 12.3061 12.3061 12.3848 12.3848 12.8577 12.8577 12.9037 12.9037 13.1277 13.1277 13.3209 13.3209 13.7253 13.7253 16.5951 16.5951 17.7699 17.7699 18.3224 18.3224 18.3591 18.3591 18.5287 18.5287 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 0.9988 0.9988 0.9652 0.9652 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 10771 PWs) bands (ev): -78.9450 -78.9450 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7969 -28.7969 -14.1132 -14.1132 -14.0979 -14.0979 -6.8226 -6.8226 -6.3539 -6.3539 -6.1587 -6.1587 -5.8968 -5.8968 -5.6622 -5.6622 -5.5419 -5.5419 -0.7443 -0.7443 -0.6915 -0.6915 1.0188 1.0188 1.1265 1.1265 1.3321 1.3321 1.3843 1.3843 5.4122 5.4122 5.8253 5.8253 5.9652 5.9652 6.4875 6.4875 6.6234 6.6234 6.8268 6.8268 7.1165 7.1165 7.7869 7.7869 8.0285 8.0285 8.4570 8.4570 8.5996 8.5996 8.6949 8.6949 9.2514 9.2514 9.4320 9.4320 9.5200 9.5200 9.7658 9.7658 9.8201 9.8201 10.0493 10.0493 12.1025 12.1025 12.1630 12.1630 12.2623 12.2623 12.9506 12.9506 13.0699 13.0699 13.2072 13.2072 13.4089 13.4089 13.5436 13.5436 17.3122 17.3122 17.7834 17.7834 17.8620 17.8620 18.1981 18.1981 18.4206 18.4207 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 0.4693 0.4693 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 10786 PWs) bands (ev): -78.9451 -78.9451 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7968 -28.7968 -14.1580 -14.1580 -14.0592 -14.0592 -6.8450 -6.8450 -6.2880 -6.2880 -6.0987 -6.0987 -5.8860 -5.8860 -5.6765 -5.6765 -5.5485 -5.5485 -0.8643 -0.8643 -0.6702 -0.6702 0.8580 0.8580 1.1142 1.1142 1.2059 1.2059 1.3731 1.3731 5.3184 5.3184 5.8284 5.8284 6.0316 6.0316 6.3938 6.3938 6.8253 6.8253 6.8730 6.8730 7.2709 7.2709 7.7742 7.7742 8.0116 8.0116 8.6242 8.6242 8.6763 8.6763 9.0013 9.0013 9.3384 9.3384 9.4983 9.4983 9.6061 9.6061 9.7699 9.7699 9.8340 9.8340 10.2864 10.2864 11.6195 11.6195 12.1605 12.1605 12.2449 12.2449 12.8696 12.8696 13.1676 13.1676 13.2237 13.2237 13.3420 13.3420 13.6204 13.6204 16.9861 16.9861 17.1249 17.1249 17.4247 17.4247 18.3414 18.3414 18.4073 18.4073 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 10793 PWs) bands (ev): -78.9452 -78.9452 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7969 -28.7969 -28.7968 -28.7968 -14.1740 -14.1740 -14.0500 -14.0500 -6.8156 -6.8156 -6.2024 -6.2024 -6.1581 -6.1581 -5.8641 -5.8641 -5.6781 -5.6781 -5.5323 -5.5323 -0.9537 -0.9537 -0.6907 -0.6907 0.7456 0.7456 0.9788 0.9788 1.1896 1.1896 1.3384 1.3384 5.4495 5.4495 5.8599 5.8599 5.9677 5.9677 6.5203 6.5203 6.8820 6.8820 6.9646 6.9646 7.1898 7.1898 7.7897 7.7897 8.0287 8.0287 8.6216 8.6216 8.8724 8.8724 9.0398 9.0398 9.3947 9.3947 9.5303 9.5303 9.6620 9.6620 9.9972 9.9972 10.0467 10.0467 10.1818 10.1818 11.7925 11.7925 11.9182 11.9182 12.0792 12.0792 12.8262 12.8262 13.1528 13.1528 13.2728 13.2728 13.4259 13.4259 13.6121 13.6121 16.8181 16.8181 17.0743 17.0743 17.5735 17.5735 17.8025 17.8025 18.3046 18.3046 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 10778 PWs) bands (ev): -78.9451 -78.9451 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7969 -28.7969 -14.1215 -14.1215 -14.0848 -14.0848 -6.8580 -6.8580 -6.4293 -6.4293 -6.1145 -6.1145 -5.8410 -5.8410 -5.6663 -5.6663 -5.5773 -5.5773 -0.7082 -0.7082 -0.6432 -0.6432 1.0940 1.0940 1.2455 1.2455 1.3226 1.3226 1.3778 1.3778 5.1453 5.1453 5.8221 5.8221 6.1177 6.1177 6.2029 6.2029 6.5148 6.5148 6.7825 6.7825 7.3734 7.3734 7.7686 7.7686 7.9783 7.9783 8.5937 8.5937 8.8146 8.8146 8.9143 8.9143 9.1504 9.1504 9.3100 9.3100 9.3839 9.3839 9.4345 9.4345 9.8338 9.8338 10.1345 10.1345 11.8691 11.8691 12.2031 12.2031 12.3617 12.3617 12.8378 12.8378 13.0646 13.0646 13.1558 13.1558 13.2669 13.2669 13.6712 13.6712 16.9192 16.9192 17.7317 17.7317 18.1907 18.1907 18.3926 18.3926 18.4836 18.4836 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 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 10771 PWs) bands (ev): -78.9450 -78.9450 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7969 -28.7969 -14.1132 -14.1132 -14.0979 -14.0979 -6.8226 -6.8226 -6.3539 -6.3539 -6.1587 -6.1587 -5.8968 -5.8968 -5.6622 -5.6622 -5.5419 -5.5419 -0.7443 -0.7443 -0.6915 -0.6915 1.0188 1.0188 1.1265 1.1265 1.3321 1.3321 1.3843 1.3843 5.4122 5.4122 5.8253 5.8253 5.9652 5.9652 6.4875 6.4875 6.6234 6.6234 6.8268 6.8268 7.1165 7.1165 7.7869 7.7869 8.0285 8.0285 8.4570 8.4570 8.5996 8.5996 8.6949 8.6949 9.2514 9.2514 9.4320 9.4320 9.5200 9.5200 9.7658 9.7658 9.8201 9.8201 10.0493 10.0493 12.1025 12.1025 12.1630 12.1630 12.2623 12.2623 12.9506 12.9506 13.0699 13.0699 13.2072 13.2072 13.4089 13.4089 13.5436 13.5436 17.3122 17.3122 17.7834 17.7834 17.8620 17.8620 18.1981 18.1981 18.4206 18.4206 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 0.4693 0.4693 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10778 PWs) bands (ev): -78.9451 -78.9451 -69.8364 -69.8364 -44.6352 -44.6352 -42.9026 -42.9026 -42.9026 -42.9026 -39.7221 -39.7221 -28.7970 -28.7970 -28.7969 -28.7969 -14.1215 -14.1215 -14.0848 -14.0848 -6.8580 -6.8580 -6.4293 -6.4293 -6.1145 -6.1145 -5.8410 -5.8410 -5.6663 -5.6663 -5.5773 -5.5773 -0.7082 -0.7082 -0.6432 -0.6432 1.0940 1.0940 1.2455 1.2455 1.3226 1.3226 1.3778 1.3778 5.1453 5.1453 5.8221 5.8221 6.1177 6.1177 6.2029 6.2029 6.5148 6.5148 6.7825 6.7825 7.3734 7.3734 7.7686 7.7686 7.9783 7.9783 8.5937 8.5937 8.8146 8.8146 8.9143 8.9143 9.1504 9.1504 9.3100 9.3100 9.3839 9.3839 9.4345 9.4345 9.8338 9.8338 10.1345 10.1345 11.8691 11.8691 12.2031 12.2031 12.3617 12.3617 12.8378 12.8378 13.0646 13.0646 13.1558 13.1558 13.2669 13.2669 13.6712 13.6712 16.9192 16.9192 17.7317 17.7317 18.1907 18.1907 18.3926 18.3926 18.4836 18.4836 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 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 10754 PWs) bands (ev): -78.9449 -78.9449 -69.8363 -69.8363 -44.6351 -44.6351 -42.9026 -42.9026 -42.9025 -42.9025 -39.7220 -39.7220 -28.7970 -28.7970 -28.7969 -28.7969 -14.1234 -14.1234 -14.0800 -14.0800 -6.8991 -6.8991 -6.4159 -6.4159 -6.0987 -6.0987 -5.8533 -5.8533 -5.6793 -5.6793 -5.5709 -5.5709 -0.6780 -0.6780 -0.6280 -0.6280 1.1241 1.1241 1.2764 1.2764 1.3679 1.3679 1.4058 1.4058 5.0170 5.0170 5.7907 5.7907 6.0187 6.0187 6.1945 6.1945 6.5207 6.5207 6.7459 6.7459 7.4084 7.4084 7.7343 7.7343 8.1627 8.1627 8.5683 8.5683 8.6171 8.6171 9.1386 9.1386 9.2733 9.2733 9.2838 9.2838 9.3680 9.3680 9.4571 9.4571 9.5113 9.5113 10.2840 10.2840 11.6345 11.6345 12.3061 12.3061 12.3848 12.3848 12.8577 12.8577 12.9037 12.9037 13.1277 13.1277 13.3209 13.3209 13.7253 13.7253 16.5951 16.5951 17.7699 17.7699 18.3224 18.3224 18.3591 18.3591 18.5287 18.5287 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 0.9988 0.9988 0.9652 0.9652 0.0000 0.0000 0.0000 0.0000 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 12.9489 ev ! total energy = -780.09792799 Ry Harris-Foulkes estimate = -780.09792800 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.97269241 Ry hartree contribution = 216.39821639 Ry xc contribution = -154.31074812 Ry ewald contribution = -514.21234839 Ry smearing contrib. (-TS) = -0.00035546 Ry convergence has been achieved in 18 iterations Writing output data file Ba2CoReO6.save init_run : 3.42s CPU 3.52s WALL ( 1 calls) electrons : 167.27s CPU 168.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.63s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 143.18s CPU 144.47s WALL ( 18 calls) sum_band : 22.08s CPU 22.25s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.09s CPU 0.10s WALL ( 19 calls) newd : 1.79s CPU 1.82s WALL ( 19 calls) mix_rho : 0.14s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.52s WALL ( 703 calls) cegterg : 137.33s CPU 138.49s WALL ( 342 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.58s WALL ( 342 calls) addusdens : 1.20s CPU 1.21s WALL ( 18 calls) Called by *egterg: h_psi : 93.05s CPU 93.85s WALL ( 1388 calls) s_psi : 5.15s CPU 5.17s WALL ( 1388 calls) g_psi : 0.17s CPU 0.21s WALL ( 1027 calls) cdiaghg : 22.95s CPU 23.31s WALL ( 1369 calls) cegterg:over : 5.70s CPU 5.71s WALL ( 1027 calls) cegterg:upda : 5.15s CPU 5.07s WALL ( 1027 calls) cegterg:last : 1.94s CPU 1.96s WALL ( 342 calls) cdiaghg:chol : 1.36s CPU 1.41s WALL ( 1369 calls) cdiaghg:inve : 1.09s CPU 1.04s WALL ( 1369 calls) cdiaghg:para : 1.85s CPU 1.85s WALL ( 2738 calls) Called by h_psi: h_psi:vloc : 80.70s CPU 81.47s WALL ( 1388 calls) h_psi:vnl : 12.09s CPU 12.10s WALL ( 1388 calls) add_vuspsi : 6.18s CPU 6.14s WALL ( 1388 calls) General routines calbec : 8.26s CPU 8.32s WALL ( 1730 calls) fft : 0.21s CPU 0.21s WALL ( 573 calls) ffts : 0.04s CPU 0.05s WALL ( 148 calls) fftw : 87.15s CPU 87.73s WALL ( 432180 calls) interpolate : 0.12s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 26.10s CPU 26.78s WALL ( 432901 calls) PWSCF : 2m56.31s CPU 2m59.81s WALL This run was terminated on: 14: 9:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=