Program PWSCF v.5.4.0 starts on 22Mar2017 at 3: 6:21 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 35 9 3115 3115 433 Max 36 36 10 3136 3136 450 Sum 2587 2587 703 225245 225245 31693 bravais-lattice index = 14 lattice parameter (alat) = 10.8489 a.u. unit-cell volume = 2330.1287 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.848917 celldm(2)= 1.000000 celldm(3)= 2.107124 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.107124 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.474580 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 1.00) S 6.00 32.06500 S( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1581935), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1581935), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1581935), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1581935), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1581935), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1581935), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1581935), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 225245 G-vectors FFT dimensions: ( 64, 64, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.61 Mb ( 800, 214) NL pseudopotentials 4.15 Mb ( 400, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3126) G-vector shells 0.01 Mb ( 1523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.45 Mb ( 800, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 177.98882, renormalised to 178.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 44.7 secs total energy = -1290.97013422 Ry Harris-Foulkes estimate = -1305.23893256 Ry estimated scf accuracy < 16.52862862 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-03, avg # of iterations = 5.0 total cpu time spent up to now is 91.7 secs total energy = -1292.33250985 Ry Harris-Foulkes estimate = -1349.57067219 Ry estimated scf accuracy < 215.69881361 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-03, avg # of iterations = 4.6 total cpu time spent up to now is 129.3 secs total energy = -1302.85650071 Ry Harris-Foulkes estimate = -1305.91866117 Ry estimated scf accuracy < 29.65322036 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 150.2 secs total energy = -1303.42610961 Ry Harris-Foulkes estimate = -1303.84816402 Ry estimated scf accuracy < 4.23128172 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.8 total cpu time spent up to now is 171.6 secs total energy = -1303.65035584 Ry Harris-Foulkes estimate = -1303.66874922 Ry estimated scf accuracy < 0.05822052 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 7.2 total cpu time spent up to now is 221.9 secs total energy = -1303.72052948 Ry Harris-Foulkes estimate = -1303.85007732 Ry estimated scf accuracy < 4.20906544 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 7.7 total cpu time spent up to now is 263.4 secs total energy = -1303.57694226 Ry Harris-Foulkes estimate = -1303.80359971 Ry estimated scf accuracy < 2.91436737 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 6.5 total cpu time spent up to now is 303.1 secs total energy = -1303.67723095 Ry Harris-Foulkes estimate = -1303.68146461 Ry estimated scf accuracy < 0.02797178 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.9 total cpu time spent up to now is 326.2 secs total energy = -1303.67790942 Ry Harris-Foulkes estimate = -1303.68036146 Ry estimated scf accuracy < 0.00896022 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 3.1 total cpu time spent up to now is 350.4 secs total energy = -1303.67912652 Ry Harris-Foulkes estimate = -1303.67925510 Ry estimated scf accuracy < 0.00067457 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 3.6 total cpu time spent up to now is 377.5 secs total energy = -1303.67921487 Ry Harris-Foulkes estimate = -1303.67925783 Ry estimated scf accuracy < 0.00010602 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 4.2 total cpu time spent up to now is 408.4 secs total energy = -1303.67922786 Ry Harris-Foulkes estimate = -1303.67926496 Ry estimated scf accuracy < 0.00015782 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 432.7 secs total energy = -1303.67924364 Ry Harris-Foulkes estimate = -1303.67924527 Ry estimated scf accuracy < 0.00000540 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 462.9 secs total energy = -1303.67924524 Ry Harris-Foulkes estimate = -1303.67924569 Ry estimated scf accuracy < 0.00000187 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.4 total cpu time spent up to now is 487.2 secs total energy = -1303.67924540 Ry Harris-Foulkes estimate = -1303.67924548 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 513.1 secs total energy = -1303.67924543 Ry Harris-Foulkes estimate = -1303.67924549 Ry estimated scf accuracy < 0.00000048 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.9 total cpu time spent up to now is 533.7 secs total energy = -1303.67924546 Ry Harris-Foulkes estimate = -1303.67924547 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 3.8 total cpu time spent up to now is 562.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28169 PWs) bands (ev): -59.3079 -59.3079 -59.3074 -59.3074 -43.3893 -43.3893 -43.3892 -43.3892 -43.3546 -43.3546 -43.3545 -43.3545 -43.3129 -43.3129 -43.3128 -43.3128 -31.4200 -31.4200 -31.4199 -31.4199 -30.5013 -30.5013 -30.5011 -30.5011 -30.3067 -30.3067 -30.3067 -30.3067 -21.0007 -21.0007 -21.0004 -21.0004 -20.9605 -20.9605 -20.9603 -20.9603 -20.8487 -20.8487 -20.8483 -20.8483 -18.9681 -18.9681 -18.9680 -18.9680 -18.9025 -18.9025 -18.9024 -18.9024 -18.8851 -18.8851 -18.8841 -18.8841 -18.8611 -18.8611 -18.8600 -18.8600 -18.8047 -18.8047 -18.8044 -18.8044 -18.6358 -18.6358 -18.6356 -18.6356 -2.9980 -2.9980 -2.4710 -2.4710 -2.0528 -2.0528 -1.2828 -1.2828 -1.0500 -1.0500 -1.0324 -1.0324 -1.0124 -1.0124 -1.0070 -1.0070 -0.9677 -0.9677 -0.9468 -0.9468 -0.9328 -0.9328 -0.9304 -0.9304 4.8614 4.8614 5.9208 5.9208 5.9369 5.9369 5.9700 5.9700 5.9926 5.9926 6.0061 6.0061 6.3866 6.3866 6.4304 6.4304 6.7146 6.7146 6.7573 6.7573 6.7596 6.7596 6.8007 6.8007 6.8374 6.8374 7.0707 7.0707 7.1384 7.1384 7.1738 7.1738 7.5065 7.5065 7.5209 7.5209 7.5536 7.5536 7.6455 7.6455 7.9111 7.9111 8.2763 8.2763 8.3017 8.3017 8.4135 8.4135 8.5774 8.5774 8.6016 8.6016 8.6491 8.6491 9.0061 9.0061 9.0127 9.0127 9.0193 9.0193 9.0298 9.0298 9.5520 9.5520 9.6105 9.6105 9.8120 9.8120 9.8816 9.8816 10.3325 10.3325 10.5950 10.5950 11.3906 11.3906 11.4213 11.4213 11.4720 11.4720 11.4877 11.4877 11.9537 11.9537 11.9894 11.9894 12.0262 12.0262 12.0427 12.0427 12.0959 12.0959 12.2253 12.2253 12.2758 12.2758 12.3923 12.3923 13.0357 13.0357 13.0926 13.0926 13.0935 13.0935 13.5819 13.5819 13.6628 13.6628 13.7403 13.7403 13.7457 13.7457 14.0607 14.0607 14.0974 14.0974 14.1330 14.1330 14.2204 14.2204 14.4083 14.4083 14.4345 14.4345 14.7059 14.7059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8242 0.8242 0.2548 0.2548 0.0222 0.0222 0.0067 0.0067 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1582 ( 28271 PWs) bands (ev): -59.3095 -59.3095 -59.3086 -59.3086 -43.3893 -43.3893 -43.3892 -43.3892 -43.3546 -43.3546 -43.3545 -43.3545 -43.3129 -43.3129 -43.3128 -43.3128 -31.4203 -31.4203 -31.4201 -31.4201 -30.5015 -30.5015 -30.5014 -30.5014 -30.3069 -30.3069 -30.3068 -30.3068 -21.0008 -21.0006 -21.0005 -21.0003 -20.9606 -20.9605 -20.9603 -20.9602 -20.8486 -20.8486 -20.8484 -20.8484 -18.9681 -18.9681 -18.9680 -18.9680 -18.9025 -18.9025 -18.9024 -18.9024 -18.8851 -18.8847 -18.8845 -18.8840 -18.8611 -18.8606 -18.8605 -18.8600 -18.8046 -18.8046 -18.8044 -18.8044 -18.6358 -18.6358 -18.6356 -18.6356 -2.9156 -2.9156 -2.6879 -2.6879 -1.7791 -1.7791 -1.4302 -1.4302 -1.0563 -1.0498 -1.0326 -1.0168 -1.0150 -1.0125 -1.0070 -1.0042 -0.9852 -0.9677 -0.9466 -0.9384 -0.9339 -0.9325 -0.9306 -0.9295 5.1266 5.1270 5.7793 5.7826 5.8971 5.9158 5.9303 5.9479 5.9566 5.9658 5.9918 5.9989 6.1380 6.1427 6.3127 6.3362 6.6758 6.7113 6.7800 6.7933 6.8175 6.8359 6.8381 6.8635 6.8719 6.8816 6.9306 6.9686 6.9699 7.0085 7.2162 7.2509 7.3188 7.3503 7.6391 7.6763 7.7822 7.7963 7.9573 7.9675 8.0491 8.0829 8.2087 8.2115 8.2245 8.2431 8.4646 8.4694 8.4863 8.4900 8.6539 8.6713 8.8054 8.8240 9.0047 9.0055 9.0224 9.0225 9.0295 9.0320 9.0394 9.0404 9.5186 9.5191 9.5854 9.6418 9.6700 9.7303 9.7356 9.7718 9.8005 9.8383 11.1481 11.1484 11.3635 11.3753 11.3963 11.4014 11.4733 11.4940 11.5852 11.5967 11.6479 11.6551 11.8587 11.8916 11.9590 11.9679 12.0611 12.0913 12.1078 12.1348 12.1461 12.1702 12.5584 12.5694 12.6404 12.6404 12.7075 12.7429 12.9178 12.9192 13.1787 13.1980 13.6089 13.6108 13.6459 13.6489 13.7524 13.7533 13.7554 13.7565 14.1441 14.1478 14.1575 14.1589 14.1741 14.1778 14.2119 14.2277 14.2770 14.2834 14.4489 14.4634 14.4951 14.5010 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9978 0.7615 0.6232 0.0018 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 28161 PWs) bands (ev): -59.3082 -59.3082 -59.3069 -59.3069 -43.3854 -43.3854 -43.3853 -43.3853 -43.3570 -43.3570 -43.3569 -43.3569 -43.3145 -43.3145 -43.3144 -43.3144 -31.4200 -31.4200 -31.4198 -31.4198 -30.5013 -30.5013 -30.5010 -30.5010 -30.3067 -30.3067 -30.3065 -30.3065 -20.9942 -20.9941 -20.9917 -20.9916 -20.9586 -20.9584 -20.9554 -20.9553 -20.8609 -20.8608 -20.8602 -20.8601 -18.9707 -18.9706 -18.9582 -18.9581 -18.9374 -18.9373 -18.9232 -18.9230 -18.8538 -18.8537 -18.8518 -18.8517 -18.8424 -18.8423 -18.8409 -18.8408 -18.7987 -18.7986 -18.7984 -18.7983 -18.6693 -18.6692 -18.6676 -18.6675 -2.8254 -2.8254 -2.3165 -2.3165 -1.9662 -1.9661 -1.2491 -1.2491 -1.2105 -1.2104 -1.1238 -1.1234 -1.1161 -1.1130 -1.0883 -1.0835 -1.0428 -1.0422 -1.0328 -1.0310 -0.9798 -0.9796 -0.9597 -0.9593 5.0497 5.0512 5.6835 5.6966 5.9135 5.9321 5.9990 6.0005 6.0776 6.0830 6.1571 6.1597 6.1812 6.1900 6.2249 6.2347 6.3661 6.3662 6.6342 6.6344 6.8917 6.8924 7.0913 7.0923 7.1397 7.1407 7.2583 7.2622 7.4261 7.4297 7.5311 7.5413 7.6798 7.6808 7.7094 7.7281 7.8285 7.8426 7.8530 7.8563 7.8693 7.8887 8.1447 8.1743 8.3585 8.3692 8.4917 8.4965 8.5019 8.5084 8.5721 8.5981 8.6905 8.6913 8.7581 8.7829 9.0298 9.0351 9.1192 9.1319 9.1653 9.1836 9.2478 9.2625 9.3802 9.3924 9.4661 9.4672 9.5309 9.5339 10.3383 10.3394 10.4071 10.4183 11.1648 11.1689 11.2005 11.2085 11.2779 11.2782 11.3010 11.3059 11.5723 11.5760 11.7372 11.7658 11.8774 11.8906 11.9109 11.9127 12.1252 12.1278 12.2007 12.2066 12.3543 12.3560 12.8789 12.8803 12.9317 12.9411 13.0896 13.1021 13.2072 13.2147 13.7389 13.7432 13.9161 13.9181 13.9762 13.9773 14.0392 14.0393 14.0688 14.0725 14.1033 14.1068 14.1569 14.1609 14.3969 14.4057 14.5281 14.5353 14.5802 14.5993 14.6546 14.6693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.9909 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1582 ( 28185 PWs) bands (ev): -59.3083 -59.3083 -59.3074 -59.3074 -43.3854 -43.3854 -43.3853 -43.3853 -43.3570 -43.3570 -43.3569 -43.3569 -43.3145 -43.3145 -43.3144 -43.3144 -31.4201 -31.4201 -31.4199 -31.4199 -30.5013 -30.5013 -30.5012 -30.5012 -30.3067 -30.3067 -30.3066 -30.3066 -20.9942 -20.9941 -20.9918 -20.9916 -20.9585 -20.9584 -20.9554 -20.9553 -20.8609 -20.8608 -20.8602 -20.8601 -18.9707 -18.9706 -18.9582 -18.9581 -18.9374 -18.9373 -18.9232 -18.9230 -18.8537 -18.8535 -18.8520 -18.8518 -18.8423 -18.8422 -18.8409 -18.8408 -18.7987 -18.7986 -18.7984 -18.7983 -18.6693 -18.6692 -18.6676 -18.6675 -2.7472 -2.7471 -2.5300 -2.5300 -1.7038 -1.7037 -1.3829 -1.3828 -1.2002 -1.2000 -1.1514 -1.1508 -1.1167 -1.1141 -1.0818 -1.0800 -1.0379 -1.0291 -1.0033 -0.9993 -0.9957 -0.9932 -0.9711 -0.9702 5.2833 5.2849 5.6837 5.6928 5.8929 5.9093 6.0189 6.0251 6.0322 6.0417 6.1073 6.1111 6.1340 6.1348 6.1732 6.1817 6.2388 6.2492 6.3361 6.3399 6.8743 6.8917 6.9384 6.9561 7.2362 7.2400 7.3324 7.3375 7.5384 7.5513 7.6316 7.6455 7.7518 7.7706 7.8132 7.8139 7.8871 7.9029 7.9379 7.9516 8.0778 8.0995 8.1945 8.2116 8.2884 8.3038 8.3633 8.3743 8.4216 8.4285 8.5855 8.5893 8.6344 8.6407 8.9444 8.9500 9.0317 9.0353 9.0682 9.0789 9.1548 9.1696 9.2314 9.2393 9.3686 9.3819 9.4042 9.4185 9.5597 9.5658 9.7819 9.7910 10.8843 10.8905 11.1294 11.1387 11.1803 11.1912 11.2348 11.2575 11.3478 11.3887 11.5017 11.5576 11.6534 11.6661 11.7697 11.7948 12.0016 12.0315 12.0611 12.0928 12.3346 12.3570 12.5383 12.5503 12.6833 12.6942 12.8374 12.8459 13.0002 13.0034 13.1864 13.2044 13.8742 13.8826 13.9552 13.9670 14.0218 14.0261 14.0566 14.0717 14.0772 14.0863 14.0964 14.1062 14.2007 14.2136 14.4071 14.4151 14.4353 14.4462 14.5559 14.5682 14.6196 14.6288 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1223 0.0152 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 28156 PWs) bands (ev): -59.3082 -59.3082 -59.3069 -59.3069 -43.3765 -43.3765 -43.3763 -43.3763 -43.3631 -43.3631 -43.3630 -43.3630 -43.3173 -43.3173 -43.3172 -43.3172 -31.4201 -31.4201 -31.4199 -31.4199 -30.5013 -30.5013 -30.5011 -30.5011 -30.3067 -30.3067 -30.3064 -30.3064 -20.9817 -20.9815 -20.9756 -20.9755 -20.9489 -20.9488 -20.9400 -20.9399 -20.8903 -20.8901 -20.8874 -20.8873 -18.9764 -18.9763 -18.9671 -18.9670 -18.9166 -18.9164 -18.9089 -18.9087 -18.8628 -18.8627 -18.8593 -18.8591 -18.8039 -18.8038 -18.7947 -18.7946 -18.7776 -18.7775 -18.7748 -18.7747 -18.7390 -18.7389 -18.7307 -18.7306 -2.3598 -2.3597 -1.9128 -1.9128 -1.7989 -1.7980 -1.6542 -1.6531 -1.4268 -1.4266 -1.3820 -1.3819 -1.2233 -1.2231 -1.1577 -1.1573 -1.1562 -1.1561 -1.1283 -1.1281 -1.0403 -1.0401 -1.0302 -1.0301 5.3809 5.3898 5.4829 5.4959 5.5337 5.5341 5.8616 5.8688 6.0965 6.1012 6.4905 6.4914 6.5481 6.5495 6.6373 6.6383 6.8223 6.8243 6.9161 6.9217 7.0055 7.0060 7.0627 7.0723 7.1733 7.1761 7.1922 7.1923 7.2723 7.2731 7.4052 7.4067 7.5336 7.5418 7.6498 7.6502 8.0252 8.0296 8.0559 8.0576 8.0702 8.0763 8.1322 8.1333 8.2999 8.3033 8.3713 8.3784 8.5489 8.5510 8.6022 8.6196 8.7647 8.7716 8.8009 8.8071 8.9782 8.9937 9.0053 9.0173 9.1335 9.1369 9.3402 9.3529 9.3875 9.4000 9.5405 9.5457 9.8022 9.8139 10.0673 10.0775 10.4035 10.4190 10.7693 10.7782 10.8305 10.8352 10.8963 10.8998 10.9341 10.9395 11.0076 11.0144 11.6326 11.6490 11.7780 11.7877 11.8636 11.8680 12.0531 12.0553 12.2940 12.2944 12.4770 12.4782 12.6599 12.6632 12.9831 12.9908 13.1801 13.1810 13.6335 13.6376 13.6936 13.7011 13.8954 13.9011 13.9121 13.9140 14.0778 14.0782 14.2992 14.3096 14.3792 14.3923 14.4232 14.4262 14.4873 14.4930 14.4970 14.4991 14.5612 14.5727 14.6020 14.6203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.0032 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1582 ( 28154 PWs) bands (ev): -59.3076 -59.3076 -59.3073 -59.3073 -43.3765 -43.3765 -43.3763 -43.3763 -43.3631 -43.3631 -43.3630 -43.3630 -43.3173 -43.3173 -43.3172 -43.3172 -31.4200 -31.4200 -31.4199 -31.4199 -30.5012 -30.5012 -30.5012 -30.5012 -30.3066 -30.3066 -30.3066 -30.3066 -20.9816 -20.9815 -20.9757 -20.9755 -20.9489 -20.9488 -20.9400 -20.9399 -20.8902 -20.8901 -20.8874 -20.8873 -18.9764 -18.9763 -18.9671 -18.9670 -18.9165 -18.9164 -18.9089 -18.9087 -18.8628 -18.8627 -18.8593 -18.8592 -18.8039 -18.8038 -18.7947 -18.7946 -18.7776 -18.7775 -18.7748 -18.7747 -18.7390 -18.7389 -18.7307 -18.7306 -2.2954 -2.2953 -2.1154 -2.1151 -1.6926 -1.6915 -1.5769 -1.5734 -1.4824 -1.4800 -1.2713 -1.2710 -1.2231 -1.2194 -1.2127 -1.2070 -1.1836 -1.1812 -1.0938 -1.0925 -1.0880 -1.0869 -1.0469 -1.0469 5.4224 5.4276 5.4619 5.4687 5.6900 5.6917 5.9402 5.9511 6.1476 6.1524 6.2409 6.2542 6.3930 6.3973 6.4921 6.4982 6.7179 6.7198 6.7950 6.7995 6.8688 6.8736 6.9779 6.9805 7.2689 7.2751 7.3455 7.3468 7.4260 7.4308 7.5512 7.5556 7.7589 7.7677 7.8561 7.8625 8.0067 8.0113 8.0431 8.0478 8.1190 8.1215 8.1795 8.1797 8.2640 8.2680 8.3295 8.3327 8.5058 8.5166 8.6070 8.6150 8.6401 8.6500 8.7218 8.7457 8.9167 8.9358 8.9868 9.0035 9.1648 9.1769 9.3729 9.3888 9.4777 9.4915 9.5371 9.5456 9.7648 9.7706 9.8634 9.8736 10.4808 10.5028 10.6758 10.7012 10.7858 10.8110 10.8169 10.8376 11.0112 11.0209 11.0683 11.0908 11.7057 11.7080 11.7506 11.7623 11.9106 11.9228 11.9828 11.9964 12.4059 12.4170 12.4941 12.4958 12.6844 12.6886 12.8509 12.8569 13.2848 13.2873 13.4955 13.5026 13.6642 13.6848 13.7971 13.8246 14.0295 14.0517 14.0863 14.1050 14.1629 14.1768 14.3646 14.3773 14.4110 14.4168 14.4467 14.4668 14.4953 14.4994 14.5212 14.5256 14.6525 14.6595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9784 0.3563 0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28155 PWs) bands (ev): -59.3077 -59.3077 -59.3073 -59.3073 -43.3788 -43.3788 -43.3787 -43.3787 -43.3613 -43.3613 -43.3611 -43.3611 -43.3168 -43.3168 -43.3167 -43.3167 -31.4200 -31.4200 -31.4199 -31.4199 -30.5013 -30.5013 -30.5011 -30.5011 -30.3066 -30.3066 -30.3066 -30.3066 -20.9795 -20.9794 -20.9790 -20.9790 -20.9513 -20.9511 -20.9510 -20.9508 -20.8813 -20.8813 -20.8810 -20.8810 -18.9550 -18.9547 -18.9547 -18.9544 -18.9387 -18.9384 -18.9383 -18.9380 -18.8583 -18.8583 -18.8573 -18.8572 -18.8076 -18.8074 -18.8070 -18.8068 -18.7819 -18.7817 -18.7817 -18.7816 -18.7159 -18.7159 -18.7158 -18.7158 -2.5064 -2.5063 -2.0383 -2.0383 -1.8116 -1.8111 -1.4026 -1.4009 -1.3949 -1.3921 -1.2362 -1.2299 -1.2283 -1.2199 -1.2113 -1.2015 -1.1980 -1.1916 -1.1802 -1.1798 -1.0105 -1.0097 -1.0057 -1.0053 5.3384 5.3429 5.5769 5.5875 5.7985 5.8022 5.9382 5.9396 6.0067 6.0138 6.1913 6.2042 6.2777 6.2889 6.5810 6.5856 6.6044 6.6124 6.7641 6.7673 6.9672 6.9698 7.0286 7.0395 7.1909 7.1967 7.2810 7.2845 7.3086 7.3087 7.4762 7.4789 7.7523 7.7576 7.7787 7.7811 7.8044 7.8069 8.0572 8.0683 8.1731 8.1902 8.2616 8.2808 8.3570 8.3810 8.3839 8.4213 8.5517 8.5577 8.6152 8.6217 8.8264 8.8496 8.9238 8.9365 8.9399 8.9648 9.0468 9.0507 9.1093 9.1200 9.1816 9.1835 9.2975 9.2991 9.4530 9.4933 9.6188 9.6259 10.0555 10.0595 10.3996 10.4176 10.8536 10.8566 10.8988 10.9108 10.9395 10.9422 11.0274 11.0297 11.1334 11.1337 11.7312 11.7429 11.7925 11.7984 11.8036 11.8105 12.0770 12.0829 12.2929 12.2936 12.5416 12.5445 12.5842 12.5869 12.9652 12.9866 13.2620 13.2773 13.3718 13.4029 13.6803 13.6876 13.8535 13.8584 14.0489 14.0519 14.0930 14.1024 14.1827 14.1892 14.3792 14.3845 14.3883 14.4054 14.4753 14.4928 14.6113 14.6268 14.6763 14.6814 14.6902 14.6941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1582 ( 28146 PWs) bands (ev): -59.3075 -59.3075 -59.3073 -59.3073 -43.3788 -43.3788 -43.3787 -43.3787 -43.3612 -43.3612 -43.3611 -43.3611 -43.3168 -43.3168 -43.3167 -43.3167 -31.4199 -31.4199 -31.4199 -31.4199 -30.5012 -30.5012 -30.5011 -30.5011 -30.3066 -30.3066 -30.3065 -30.3065 -20.9794 -20.9793 -20.9792 -20.9790 -20.9513 -20.9511 -20.9510 -20.9508 -20.8813 -20.8813 -20.8811 -20.8811 -18.9550 -18.9549 -18.9546 -18.9544 -18.9387 -18.9386 -18.9381 -18.9380 -18.8581 -18.8580 -18.8576 -18.8575 -18.8075 -18.8073 -18.8071 -18.8069 -18.7819 -18.7817 -18.7817 -18.7816 -18.7159 -18.7159 -18.7158 -18.7158 -2.4370 -2.4369 -2.2432 -2.2432 -1.5741 -1.5733 -1.3822 -1.3802 -1.3749 -1.3701 -1.3268 -1.3159 -1.3011 -1.2969 -1.2852 -1.2820 -1.1216 -1.1213 -1.1030 -1.1023 -1.0424 -1.0420 -1.0307 -1.0304 5.4911 5.4959 5.6084 5.6152 5.8757 5.8780 5.8872 5.8891 5.9707 5.9753 6.2052 6.2080 6.2973 6.2991 6.3484 6.3503 6.4412 6.4439 6.5927 6.5968 6.8528 6.8571 6.9695 6.9746 7.2785 7.2840 7.3839 7.3900 7.4861 7.4868 7.5905 7.5945 7.8526 7.8620 7.9049 7.9133 7.9880 8.0014 8.0873 8.0882 8.1390 8.1495 8.2003 8.2127 8.3302 8.3449 8.3802 8.3940 8.4415 8.4610 8.5148 8.5185 8.8228 8.8329 8.9615 8.9654 9.0475 9.0488 9.1045 9.1202 9.1915 9.2024 9.2590 9.2619 9.2982 9.3014 9.3243 9.3507 9.5347 9.5428 9.7215 9.7285 10.5738 10.5893 10.7565 10.7846 10.8569 10.8717 10.9324 10.9398 11.0790 11.1062 11.1600 11.1813 11.7267 11.7315 11.7662 11.7708 11.8971 11.9155 12.0031 12.0223 12.3668 12.3797 12.5206 12.5248 12.6555 12.6613 12.8815 12.8851 13.2385 13.2452 13.2677 13.2718 13.7609 13.7629 13.9776 13.9851 14.0402 14.0512 14.1156 14.1248 14.2279 14.2336 14.2499 14.2616 14.3644 14.3782 14.4679 14.4801 14.5756 14.5839 14.6416 14.6536 14.6798 14.6839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9874 0.1105 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 28172 PWs) bands (ev): -59.3080 -59.3080 -59.3076 -59.3076 -43.3720 -43.3720 -43.3719 -43.3719 -43.3664 -43.3664 -43.3663 -43.3663 -43.3185 -43.3185 -43.3184 -43.3184 -31.4200 -31.4200 -31.4200 -31.4200 -30.5013 -30.5013 -30.5012 -30.5012 -30.3066 -30.3066 -30.3065 -30.3065 -20.9669 -20.9669 -20.9664 -20.9663 -20.9449 -20.9448 -20.9443 -20.9442 -20.9010 -20.9010 -20.9009 -20.9009 -18.9543 -18.9543 -18.9537 -18.9537 -18.9123 -18.9122 -18.9113 -18.9112 -18.8881 -18.8881 -18.8877 -18.8877 -18.7863 -18.7860 -18.7858 -18.7855 -18.7644 -18.7643 -18.7641 -18.7640 -18.7519 -18.7517 -18.7517 -18.7515 -2.0110 -2.0095 -1.9374 -1.9354 -1.6057 -1.6046 -1.5967 -1.5966 -1.5676 -1.5667 -1.4720 -1.4701 -1.4541 -1.4532 -1.2819 -1.2819 -1.2619 -1.2618 -1.1040 -1.1031 -1.0752 -1.0743 -1.0354 -1.0353 5.5083 5.5087 5.5749 5.5753 5.7274 5.7286 5.9054 5.9071 6.2290 6.2292 6.4890 6.4952 6.4981 6.5033 6.6439 6.6455 6.7198 6.7304 6.8518 6.8521 6.8762 6.8764 6.8883 6.8895 6.9977 6.9983 7.1220 7.1266 7.3179 7.3191 7.4266 7.4273 7.6242 7.6349 7.6784 7.6827 8.0570 8.0622 8.1242 8.1312 8.2103 8.2140 8.2448 8.2458 8.2827 8.2926 8.3655 8.3669 8.4250 8.4280 8.4821 8.4886 8.7518 8.7564 8.7641 8.7671 9.0561 9.0589 9.2626 9.2752 9.3403 9.3468 9.3835 9.3885 9.6216 9.6295 9.7818 9.8110 9.8270 9.8457 9.9714 9.9833 10.3607 10.3651 10.4638 10.4668 10.6754 10.6765 10.7693 10.7780 10.7858 10.7877 10.8352 10.8384 11.6883 11.6943 11.7225 11.7254 11.8897 11.8944 11.9889 11.9907 12.3024 12.3057 12.3337 12.3373 12.8959 12.8966 12.9556 12.9571 13.1385 13.1479 13.3978 13.4065 13.8408 13.8471 13.9310 13.9344 13.9860 14.0079 14.0260 14.0336 14.2049 14.2071 14.3483 14.3519 14.4112 14.4262 14.4421 14.4505 14.4988 14.5220 14.5253 14.5513 14.6088 14.6290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9973 0.2607 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1582 ( 28130 PWs) bands (ev): -59.3073 -59.3073 -59.3072 -59.3072 -43.3720 -43.3720 -43.3719 -43.3719 -43.3664 -43.3664 -43.3663 -43.3663 -43.3185 -43.3185 -43.3184 -43.3184 -31.4199 -31.4199 -31.4199 -31.4199 -30.5011 -30.5011 -30.5011 -30.5011 -30.3065 -30.3065 -30.3065 -30.3065 -20.9668 -20.9667 -20.9665 -20.9665 -20.9447 -20.9447 -20.9444 -20.9443 -20.9010 -20.9010 -20.9009 -20.9009 -18.9542 -18.9542 -18.9539 -18.9539 -18.9121 -18.9119 -18.9116 -18.9114 -18.8880 -18.8880 -18.8878 -18.8878 -18.7862 -18.7861 -18.7857 -18.7856 -18.7644 -18.7643 -18.7641 -18.7641 -18.7519 -18.7518 -18.7516 -18.7515 -1.9649 -1.9619 -1.9103 -1.9045 -1.7729 -1.7658 -1.7336 -1.7295 -1.4629 -1.4626 -1.3856 -1.3852 -1.3290 -1.3278 -1.3198 -1.3187 -1.1646 -1.1639 -1.1616 -1.1604 -1.1375 -1.1370 -1.0691 -1.0690 5.5522 5.5532 5.6049 5.6074 5.8045 5.8050 5.9696 5.9766 6.1771 6.1831 6.3428 6.3460 6.3603 6.3635 6.5770 6.5785 6.6975 6.6996 6.7448 6.7453 6.7917 6.7948 6.8899 6.8924 7.1043 7.1084 7.1681 7.1693 7.4450 7.4501 7.5219 7.5249 7.6896 7.6918 7.7039 7.7050 7.9911 7.9933 8.1032 8.1054 8.1521 8.1552 8.1658 8.1685 8.4031 8.4056 8.4361 8.4406 8.5086 8.5235 8.5819 8.5927 8.7029 8.7102 8.8086 8.8164 9.0997 9.1127 9.2826 9.2942 9.3067 9.3153 9.4127 9.4279 9.5824 9.5983 9.6595 9.6614 9.7111 9.7179 9.9031 9.9059 10.3015 10.3146 10.4257 10.4294 10.6925 10.6988 10.7352 10.7475 10.8409 10.8672 10.8792 10.9063 11.7383 11.7392 11.7684 11.7701 11.8708 11.8753 11.9294 11.9326 12.3514 12.3525 12.3649 12.3736 12.8727 12.8820 12.9166 12.9214 13.1884 13.2024 13.3203 13.3356 13.8484 13.8759 13.9427 13.9735 14.0724 14.0834 14.1150 14.1302 14.1717 14.1900 14.2161 14.2360 14.2889 14.3152 14.3297 14.3427 14.3997 14.4469 14.4507 14.5012 14.5144 14.5353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9993 0.9657 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1582 ( 28185 PWs) bands (ev): -59.3083 -59.3083 -59.3074 -59.3074 -43.3854 -43.3854 -43.3853 -43.3853 -43.3570 -43.3570 -43.3569 -43.3569 -43.3145 -43.3145 -43.3144 -43.3144 -31.4201 -31.4201 -31.4199 -31.4199 -30.5013 -30.5013 -30.5012 -30.5012 -30.3067 -30.3067 -30.3066 -30.3066 -20.9942 -20.9941 -20.9917 -20.9916 -20.9586 -20.9584 -20.9554 -20.9553 -20.8609 -20.8608 -20.8602 -20.8601 -18.9707 -18.9706 -18.9582 -18.9581 -18.9374 -18.9373 -18.9232 -18.9230 -18.8536 -18.8536 -18.8519 -18.8519 -18.8423 -18.8422 -18.8409 -18.8408 -18.7987 -18.7986 -18.7984 -18.7983 -18.6693 -18.6692 -18.6676 -18.6675 -2.7472 -2.7471 -2.5300 -2.5300 -1.7038 -1.7037 -1.3829 -1.3828 -1.2003 -1.2000 -1.1514 -1.1509 -1.1167 -1.1140 -1.0818 -1.0801 -1.0379 -1.0291 -1.0033 -0.9993 -0.9957 -0.9932 -0.9711 -0.9702 5.2833 5.2849 5.6837 5.6928 5.8929 5.9093 6.0189 6.0251 6.0322 6.0417 6.1073 6.1111 6.1340 6.1348 6.1731 6.1816 6.2388 6.2493 6.3361 6.3399 6.8743 6.8917 6.9384 6.9561 7.2362 7.2400 7.3324 7.3375 7.5384 7.5513 7.6316 7.6455 7.7518 7.7706 7.8132 7.8139 7.8871 7.9029 7.9379 7.9516 8.0778 8.0995 8.1945 8.2116 8.2884 8.3038 8.3633 8.3743 8.4216 8.4285 8.5855 8.5893 8.6344 8.6407 8.9444 8.9500 9.0318 9.0353 9.0682 9.0789 9.1547 9.1695 9.2314 9.2393 9.3686 9.3818 9.4042 9.4184 9.5597 9.5658 9.7819 9.7910 10.8843 10.8905 11.1294 11.1387 11.1803 11.1912 11.2348 11.2575 11.3478 11.3887 11.5017 11.5576 11.6534 11.6661 11.7697 11.7948 12.0016 12.0315 12.0611 12.0928 12.3346 12.3570 12.5383 12.5503 12.6833 12.6942 12.8374 12.8459 13.0002 13.0034 13.1864 13.2044 13.8742 13.8826 13.9552 13.9670 14.0218 14.0261 14.0566 14.0717 14.0772 14.0863 14.0965 14.1061 14.2007 14.2136 14.4070 14.4151 14.4353 14.4462 14.5558 14.5682 14.6211 14.6313 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1223 0.0152 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1582 ( 28154 PWs) bands (ev): -59.3076 -59.3076 -59.3073 -59.3073 -43.3765 -43.3765 -43.3763 -43.3763 -43.3631 -43.3631 -43.3630 -43.3630 -43.3173 -43.3173 -43.3172 -43.3172 -31.4200 -31.4200 -31.4199 -31.4199 -30.5012 -30.5012 -30.5012 -30.5012 -30.3066 -30.3066 -30.3066 -30.3066 -20.9816 -20.9815 -20.9756 -20.9755 -20.9489 -20.9488 -20.9400 -20.9399 -20.8903 -20.8901 -20.8874 -20.8873 -18.9764 -18.9763 -18.9671 -18.9670 -18.9165 -18.9164 -18.9089 -18.9087 -18.8628 -18.8627 -18.8593 -18.8592 -18.8039 -18.8038 -18.7947 -18.7946 -18.7776 -18.7775 -18.7748 -18.7747 -18.7390 -18.7389 -18.7307 -18.7306 -2.2954 -2.2953 -2.1154 -2.1151 -1.6926 -1.6914 -1.5769 -1.5734 -1.4824 -1.4800 -1.2713 -1.2710 -1.2231 -1.2194 -1.2127 -1.2070 -1.1836 -1.1812 -1.0938 -1.0925 -1.0880 -1.0869 -1.0469 -1.0469 5.4223 5.4276 5.4619 5.4687 5.6899 5.6917 5.9402 5.9511 6.1476 6.1524 6.2409 6.2542 6.3930 6.3973 6.4921 6.4982 6.7179 6.7198 6.7950 6.7995 6.8688 6.8736 6.9779 6.9805 7.2689 7.2751 7.3455 7.3468 7.4260 7.4308 7.5512 7.5556 7.7589 7.7677 7.8561 7.8625 8.0067 8.0113 8.0431 8.0478 8.1190 8.1215 8.1795 8.1797 8.2640 8.2680 8.3295 8.3327 8.5058 8.5166 8.6070 8.6150 8.6401 8.6500 8.7218 8.7457 8.9166 8.9358 8.9868 9.0035 9.1648 9.1769 9.3729 9.3888 9.4777 9.4915 9.5371 9.5456 9.7648 9.7706 9.8634 9.8736 10.4808 10.5028 10.6758 10.7012 10.7858 10.8109 10.8169 10.8376 11.0112 11.0209 11.0683 11.0908 11.7057 11.7080 11.7506 11.7623 11.9106 11.9228 11.9828 11.9964 12.4059 12.4170 12.4941 12.4958 12.6844 12.6886 12.8509 12.8569 13.2848 13.2873 13.4955 13.5025 13.6642 13.6848 13.7972 13.8246 14.0295 14.0517 14.0862 14.1050 14.1629 14.1768 14.3646 14.3773 14.4111 14.4168 14.4468 14.4667 14.4953 14.4994 14.5212 14.5256 14.6525 14.6594 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9784 0.3563 0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9748 ev ! total energy = -1303.67924546 Ry Harris-Foulkes estimate = -1303.67924547 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -458.80840349 Ry hartree contribution = 307.22116650 Ry xc contribution = -212.85519383 Ry ewald contribution = -939.23622160 Ry smearing contrib. (-TS) = -0.00059303 Ry convergence has been achieved in 18 iterations Writing output data file Nb3CrS6.save init_run : 15.54s CPU 11.66s WALL ( 1 calls) electrons : 685.77s CPU 548.24s WALL ( 1 calls) Called by init_run: wfcinit : 13.77s CPU 10.54s WALL ( 1 calls) potinit : 0.19s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 544.12s CPU 473.30s WALL ( 18 calls) sum_band : 125.74s CPU 65.45s WALL ( 18 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 19 calls) v_h : 0.06s CPU 0.03s WALL ( 19 calls) v_xc : 0.52s CPU 0.27s WALL ( 19 calls) newd : 14.84s CPU 8.66s WALL ( 19 calls) mix_rho : 0.68s CPU 0.37s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.39s CPU 1.24s WALL ( 444 calls) cegterg : 509.01s CPU 455.20s WALL ( 216 calls) Called by sum_band: sum_band:bec : 16.73s CPU 8.48s WALL ( 216 calls) addusdens : 4.34s CPU 2.81s WALL ( 18 calls) Called by *egterg: h_psi : 292.33s CPU 238.72s WALL ( 1055 calls) s_psi : 35.96s CPU 35.90s WALL ( 1055 calls) g_psi : 0.42s CPU 0.42s WALL ( 827 calls) cdiaghg : 125.00s CPU 125.48s WALL ( 1043 calls) cegterg:over : 24.06s CPU 24.08s WALL ( 827 calls) cegterg:upda : 17.91s CPU 17.93s WALL ( 827 calls) cegterg:last : 6.97s CPU 6.96s WALL ( 218 calls) cdiaghg:chol : 4.96s CPU 5.05s WALL ( 1043 calls) cdiaghg:inve : 4.41s CPU 4.38s WALL ( 1043 calls) cdiaghg:para : 9.43s CPU 9.56s WALL ( 2086 calls) Called by h_psi: h_psi:vloc : 226.96s CPU 174.15s WALL ( 1055 calls) h_psi:vnl : 63.79s CPU 63.38s WALL ( 1055 calls) add_vuspsi : 31.63s CPU 31.76s WALL ( 1055 calls) General routines calbec : 63.82s CPU 47.71s WALL ( 1271 calls) fft : 2.30s CPU 1.20s WALL ( 357 calls) fftw : 284.43s CPU 202.03s WALL ( 584868 calls) Parallel routines fft_scatter : 224.07s CPU 167.70s WALL ( 585225 calls) PWSCF : 11m59.08s CPU 9m40.84s WALL This run was terminated on: 3:16: 1 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=