Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:12 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 3201 3201 445 Max 36 36 10 3224 3224 462 Sum 2587 2587 703 231511 231511 32619 bravais-lattice index = 14 lattice parameter (alat) = 10.8527 a.u. unit-cell volume = 2393.2412 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 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)= 10.852696 celldm(2)= 1.000000 celldm(3)= 2.161936 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 2.161936 ) 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 0.462548 ) PseudoPot. # 1 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 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ti 12.00 47.86700 Ti( 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 0.1541828), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1541828), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1541828), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1541828), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1541828), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1541828), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1541828), 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: 231511 G-vectors FFT dimensions: ( 64, 64, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.62 Mb ( 826, 208) NL pseudopotentials 4.29 Mb ( 413, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3224) G-vector shells 0.01 Mb ( 1454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.49 Mb ( 826, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 4.32 Mb ( 680, 2, 208) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 173.76778, renormalised to 174.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 19.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 4.9 total cpu time spent up to now is 72.7 secs total energy = -1191.63294993 Ry Harris-Foulkes estimate = -1192.35143144 Ry estimated scf accuracy < 1.00688992 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 5.0 total cpu time spent up to now is 107.6 secs total energy = -1189.09316889 Ry Harris-Foulkes estimate = -1194.65308989 Ry estimated scf accuracy < 41.39752232 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 7.3 total cpu time spent up to now is 141.4 secs total energy = -1192.00056085 Ry Harris-Foulkes estimate = -1192.32008180 Ry estimated scf accuracy < 1.31971894 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 3.2 total cpu time spent up to now is 161.9 secs total energy = -1192.10216444 Ry Harris-Foulkes estimate = -1192.21876438 Ry estimated scf accuracy < 0.42219787 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 4.0 total cpu time spent up to now is 182.0 secs total energy = -1192.14613025 Ry Harris-Foulkes estimate = -1192.16974320 Ry estimated scf accuracy < 0.11477127 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 7.4 total cpu time spent up to now is 206.5 secs total energy = -1192.15513638 Ry Harris-Foulkes estimate = -1192.16203757 Ry estimated scf accuracy < 0.04412085 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 9.7 total cpu time spent up to now is 231.7 secs total energy = -1192.15726399 Ry Harris-Foulkes estimate = -1192.15806646 Ry estimated scf accuracy < 0.00665557 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 8.2 total cpu time spent up to now is 260.2 secs total energy = -1192.15778790 Ry Harris-Foulkes estimate = -1192.15793961 Ry estimated scf accuracy < 0.00087033 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 5.0 total cpu time spent up to now is 281.9 secs total energy = -1192.15782552 Ry Harris-Foulkes estimate = -1192.15794383 Ry estimated scf accuracy < 0.00066076 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 3.4 total cpu time spent up to now is 300.0 secs total energy = -1192.15787618 Ry Harris-Foulkes estimate = -1192.15788064 Ry estimated scf accuracy < 0.00000974 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 5.1 total cpu time spent up to now is 328.0 secs total energy = -1192.15788076 Ry Harris-Foulkes estimate = -1192.15788961 Ry estimated scf accuracy < 0.00003737 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 350.6 secs total energy = -1192.15788477 Ry Harris-Foulkes estimate = -1192.15788581 Ry estimated scf accuracy < 0.00000624 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 1.9 total cpu time spent up to now is 367.1 secs total energy = -1192.15788481 Ry Harris-Foulkes estimate = -1192.15788510 Ry estimated scf accuracy < 0.00000144 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 4.5 total cpu time spent up to now is 387.7 secs total energy = -1192.15788502 Ry Harris-Foulkes estimate = -1192.15788506 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 411.7 secs total energy = -1192.15788504 Ry Harris-Foulkes estimate = -1192.15788507 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 2.9 total cpu time spent up to now is 430.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28903 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6402 -43.6402 -43.6401 -43.6401 -43.6040 -43.6040 -43.6040 -43.6040 -43.5823 -43.5823 -43.5823 -43.5823 -22.4486 -22.4486 -22.4483 -22.4483 -21.8017 -21.8017 -21.8010 -21.8010 -21.7989 -21.7989 -21.7989 -21.7989 -21.2328 -21.2328 -21.2287 -21.2287 -21.2007 -21.2007 -21.1999 -21.1999 -21.0947 -21.0947 -21.0903 -21.0903 -19.1926 -19.1926 -19.1924 -19.1924 -19.1362 -19.1362 -19.1361 -19.1361 -19.1142 -19.1142 -19.1114 -19.1114 -19.0932 -19.0932 -19.0912 -19.0912 -19.0600 -19.0600 -19.0586 -19.0586 -18.8751 -18.8751 -18.8750 -18.8750 -3.1266 -3.1266 -2.6238 -2.6238 -2.2733 -2.2733 -1.5702 -1.5702 -1.2559 -1.2559 -1.2530 -1.2530 -1.2419 -1.2419 -1.2232 -1.2232 -1.1320 -1.1320 -1.1250 -1.1250 -1.1069 -1.1069 -1.0916 -1.0916 4.7862 4.7862 5.7700 5.7700 5.7875 5.7875 5.8650 5.8650 5.8791 5.8791 5.8825 5.8825 6.2343 6.2343 6.2453 6.2453 6.5987 6.5987 6.6199 6.6199 6.6365 6.6365 6.6388 6.6388 6.6692 6.6692 6.8547 6.8547 6.8931 6.8931 6.9276 6.9276 7.2637 7.2637 7.2943 7.2943 7.3142 7.3142 7.3692 7.3692 7.6578 7.6578 8.0066 8.0066 8.0332 8.0332 8.1587 8.1587 8.2869 8.2869 8.3121 8.3121 8.3412 8.3412 8.9102 8.9102 8.9170 8.9170 8.9596 8.9596 8.9701 8.9701 9.4420 9.4420 9.5029 9.5029 9.6926 9.6926 9.7625 9.7625 10.0795 10.0795 10.2656 10.2656 11.3408 11.3408 11.3963 11.3963 11.4499 11.4499 11.5098 11.5098 11.9178 11.9178 12.2153 12.2153 12.2363 12.2363 12.2610 12.2610 12.2869 12.2869 12.3103 12.3103 12.3410 12.3410 12.6106 12.6106 13.2952 13.2952 13.3357 13.3357 13.3395 13.3395 13.4559 13.4559 13.5103 13.5103 13.6793 13.6793 13.7180 13.7180 13.7448 13.7448 13.8228 13.8228 13.8543 13.8543 13.9071 13.9071 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 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1542 ( 28987 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6401 -43.6401 -43.6401 -43.6401 -43.6040 -43.6040 -43.6040 -43.6040 -43.5823 -43.5823 -43.5823 -43.5823 -22.4486 -22.4485 -22.4484 -22.4484 -21.8016 -21.8014 -21.8013 -21.8010 -21.7989 -21.7989 -21.7989 -21.7989 -21.2332 -21.2313 -21.2303 -21.2280 -21.2021 -21.2015 -21.1990 -21.1988 -21.0937 -21.0936 -21.0914 -21.0914 -19.1926 -19.1925 -19.1924 -19.1924 -19.1362 -19.1362 -19.1361 -19.1361 -19.1145 -19.1132 -19.1125 -19.1110 -19.0940 -19.0928 -19.0915 -19.0906 -19.0598 -19.0595 -19.0591 -19.0588 -18.8751 -18.8751 -18.8750 -18.8750 -3.0490 -3.0490 -2.8340 -2.8340 -2.0158 -2.0158 -1.7008 -1.7008 -1.2572 -1.2559 -1.2530 -1.2514 -1.2498 -1.2418 -1.2233 -1.2119 -1.1358 -1.1322 -1.1249 -1.1215 -1.1163 -1.1066 -1.0919 -1.0856 5.0317 5.0319 5.6591 5.6608 5.7355 5.7553 5.7773 5.7959 5.8434 5.8545 5.8954 5.9036 6.0005 6.0083 6.1754 6.2003 6.5181 6.5538 6.6053 6.6215 6.6383 6.6484 6.6534 6.6750 6.6932 6.6952 6.7465 6.7791 6.7856 6.8138 6.9955 7.0291 7.1078 7.1403 7.4436 7.4810 7.5768 7.5889 7.6484 7.6603 7.8165 7.8462 7.9311 7.9424 7.9492 7.9702 8.1573 8.1620 8.1929 8.1955 8.3895 8.4121 8.5102 8.5329 8.9028 8.9083 8.9197 8.9217 8.9398 8.9491 8.9581 8.9631 9.1918 9.1919 9.4843 9.5438 9.5467 9.6090 9.6245 9.6504 9.6903 9.7173 10.9638 10.9641 11.2976 11.3213 11.3525 11.3762 11.4785 11.5379 11.5766 11.5772 11.6468 11.7438 11.8868 11.8952 12.0108 12.0428 12.2964 12.3283 12.3373 12.3527 12.3647 12.3943 12.7163 12.7184 12.8459 12.8530 12.8710 12.8791 13.1811 13.1872 13.3884 13.4150 13.4689 13.4697 13.4971 13.4999 13.7705 13.7723 13.7805 13.7993 13.8294 13.8322 13.8348 13.8454 13.8770 13.8864 13.9137 13.9182 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 0.9409 0.6023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28925 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6359 -43.6359 -43.6358 -43.6358 -43.6064 -43.6064 -43.6064 -43.6064 -43.5842 -43.5842 -43.5842 -43.5842 -22.4486 -22.4486 -22.4484 -22.4483 -21.8016 -21.8016 -21.8011 -21.8010 -21.7990 -21.7990 -21.7989 -21.7989 -21.2259 -21.2257 -21.2206 -21.2203 -21.1984 -21.1983 -21.1945 -21.1944 -21.1070 -21.1070 -21.1028 -21.1028 -19.1972 -19.1972 -19.1849 -19.1848 -19.1680 -19.1680 -19.1540 -19.1539 -19.0828 -19.0828 -19.0788 -19.0788 -19.0745 -19.0744 -19.0719 -19.0718 -19.0554 -19.0553 -19.0549 -19.0549 -18.9076 -18.9076 -18.9061 -18.9061 -2.9559 -2.9559 -2.4766 -2.4766 -2.1815 -2.1815 -1.5358 -1.5357 -1.3800 -1.3796 -1.3272 -1.3261 -1.3050 -1.2987 -1.2933 -1.2847 -1.2282 -1.2262 -1.2069 -1.2020 -1.1975 -1.1970 -1.1696 -1.1679 4.9838 4.9848 5.5866 5.5972 5.7687 5.7831 5.8714 5.8722 5.9069 5.9111 5.9991 6.0027 6.0199 6.0280 6.0853 6.0944 6.2090 6.2090 6.4307 6.4308 6.7245 6.7272 6.8946 6.8948 6.9251 6.9283 7.0818 7.0839 7.2321 7.2386 7.3031 7.3172 7.4730 7.4753 7.5207 7.5396 7.6256 7.6344 7.6464 7.6502 7.6879 7.7019 7.9070 7.9301 8.0889 8.0949 8.2947 8.3173 8.3306 8.3466 8.4036 8.4066 8.4592 8.4656 8.5079 8.5218 8.7830 8.7881 9.0136 9.0285 9.0358 9.0473 9.0914 9.1114 9.2421 9.2523 9.3197 9.3198 9.3807 9.3829 9.9270 9.9278 10.3430 10.3508 11.0401 11.0434 11.0928 11.0944 11.1582 11.1675 11.2089 11.2189 11.3475 11.3504 12.0394 12.0554 12.1708 12.1839 12.2194 12.2245 12.4170 12.4205 12.4400 12.4462 12.6902 12.6996 12.8714 12.8793 13.1686 13.1769 13.3055 13.3217 13.3800 13.4062 13.5152 13.5342 13.6659 13.6686 13.7384 13.7411 13.8810 13.8810 13.9194 13.9259 13.9343 13.9352 14.0279 14.0288 14.1988 14.2010 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 0.6618 0.3763 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 k = 0.0000 0.2309 0.1542 ( 28942 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6359 -43.6359 -43.6358 -43.6358 -43.6064 -43.6064 -43.6064 -43.6064 -43.5843 -43.5843 -43.5842 -43.5842 -22.4486 -22.4486 -22.4484 -22.4484 -21.8016 -21.8014 -21.8013 -21.8011 -21.7990 -21.7990 -21.7990 -21.7989 -21.2260 -21.2247 -21.2217 -21.2200 -21.1990 -21.1985 -21.1942 -21.1940 -21.1060 -21.1059 -21.1038 -21.1037 -19.1972 -19.1972 -19.1849 -19.1848 -19.1680 -19.1679 -19.1540 -19.1539 -19.0825 -19.0818 -19.0802 -19.0794 -19.0739 -19.0736 -19.0723 -19.0722 -19.0554 -19.0553 -19.0549 -19.0549 -18.9076 -18.9076 -18.9061 -18.9061 -2.8828 -2.8828 -2.6800 -2.6800 -1.9382 -1.9381 -1.6521 -1.6519 -1.3754 -1.3744 -1.3409 -1.3399 -1.2989 -1.2959 -1.2879 -1.2810 -1.2382 -1.2231 -1.2076 -1.2023 -1.1909 -1.1874 -1.1744 -1.1731 5.2024 5.2033 5.5971 5.6070 5.7337 5.7502 5.8542 5.8617 5.8982 5.9000 5.9509 5.9527 5.9740 5.9788 6.0114 6.0186 6.1002 6.1084 6.1801 6.1835 6.6734 6.6999 6.7419 6.7677 7.0542 7.0667 7.1386 7.1474 7.3607 7.3698 7.4487 7.4598 7.5524 7.5789 7.5999 7.6044 7.6656 7.6852 7.7438 7.7573 7.8470 7.8672 7.9330 7.9496 8.0340 8.0475 8.1290 8.1463 8.2227 8.2348 8.4311 8.4389 8.4700 8.4775 8.6646 8.6663 8.8060 8.8086 8.8635 8.8718 9.0345 9.0509 9.0545 9.0669 9.2166 9.2445 9.2523 9.2809 9.3985 9.4009 9.5599 9.5665 10.7529 10.7570 11.0116 11.0217 11.0730 11.0818 11.1367 11.1474 11.1967 11.2517 11.2995 11.3577 11.9353 11.9517 12.0663 12.0787 12.3170 12.3325 12.3816 12.4027 12.6153 12.6390 12.7801 12.7831 12.8980 12.9084 12.9670 12.9749 13.1171 13.1299 13.3114 13.3301 13.6032 13.6217 13.6673 13.6827 13.8171 13.8468 13.8739 13.8928 13.9776 13.9911 14.0036 14.0118 14.0423 14.0614 14.1191 14.1288 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 0.9992 0.2130 0.0979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28942 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6260 -43.6260 -43.6259 -43.6259 -43.6127 -43.6127 -43.6127 -43.6127 -43.5879 -43.5879 -43.5878 -43.5878 -22.4486 -22.4486 -22.4485 -22.4484 -21.8015 -21.8014 -21.8012 -21.8012 -21.7991 -21.7991 -21.7990 -21.7990 -21.2142 -21.2140 -21.2057 -21.2054 -21.1855 -21.1851 -21.1740 -21.1737 -21.1387 -21.1386 -21.1340 -21.1338 -19.2050 -19.2049 -19.1969 -19.1969 -19.1452 -19.1451 -19.1382 -19.1381 -19.0979 -19.0978 -19.0943 -19.0942 -19.0383 -19.0383 -19.0281 -19.0281 -19.0239 -19.0239 -19.0207 -19.0207 -18.9777 -18.9776 -18.9695 -18.9694 -2.4959 -2.4958 -2.0907 -2.0907 -1.9788 -1.9781 -1.8204 -1.8195 -1.6234 -1.6234 -1.5734 -1.5733 -1.4286 -1.4281 -1.3746 -1.3737 -1.3557 -1.3556 -1.3093 -1.3081 -1.2840 -1.2840 -1.2759 -1.2758 5.2665 5.2695 5.4161 5.4171 5.4289 5.4334 5.7447 5.7504 5.9363 5.9405 6.3528 6.3538 6.3844 6.3866 6.4150 6.4160 6.6383 6.6418 6.7055 6.7098 6.8452 6.8478 6.8614 6.8711 6.9424 6.9476 7.0421 7.0465 7.0778 7.0782 7.2495 7.2497 7.3589 7.3694 7.4841 7.4846 7.8381 7.8431 7.8682 7.8767 7.9648 7.9677 7.9877 7.9894 8.0739 8.0800 8.1491 8.1524 8.3386 8.3455 8.4175 8.4322 8.5467 8.5603 8.5696 8.5729 8.7981 8.8070 8.8307 8.8406 8.9477 8.9565 9.1878 9.1959 9.2033 9.2146 9.2913 9.2978 9.5385 9.5484 9.7537 9.7639 10.3522 10.3653 10.6122 10.6149 10.6478 10.6568 10.7124 10.7149 10.7668 10.7678 10.7955 10.7968 11.8716 11.8845 12.1052 12.1180 12.1718 12.1797 12.3941 12.4023 12.5932 12.5970 12.7145 12.7178 12.8187 12.8277 13.1444 13.1502 13.3876 13.3933 13.5690 13.5829 13.6262 13.6350 13.7681 13.7784 13.8833 13.8889 13.9522 13.9701 14.1193 14.1432 14.1835 14.1842 14.2302 14.2368 14.2452 14.2532 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 0.0152 0.0060 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 k = 0.0000 0.4619 0.1542 ( 28908 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6260 -43.6260 -43.6260 -43.6260 -43.6127 -43.6127 -43.6127 -43.6127 -43.5879 -43.5879 -43.5878 -43.5878 -22.4486 -22.4486 -22.4485 -22.4485 -21.8015 -21.8013 -21.8013 -21.8012 -21.7991 -21.7991 -21.7990 -21.7990 -21.2137 -21.2134 -21.2066 -21.2062 -21.1849 -21.1847 -21.1741 -21.1739 -21.1384 -21.1383 -21.1343 -21.1342 -19.2049 -19.2049 -19.1970 -19.1970 -19.1451 -19.1450 -19.1384 -19.1383 -19.0975 -19.0974 -19.0947 -19.0946 -19.0383 -19.0383 -19.0282 -19.0282 -19.0239 -19.0238 -19.0207 -19.0207 -18.9777 -18.9776 -18.9695 -18.9694 -2.4375 -2.4374 -2.2747 -2.2745 -1.8459 -1.8432 -1.7564 -1.7487 -1.6977 -1.6926 -1.5372 -1.5368 -1.4298 -1.4294 -1.3786 -1.3729 -1.3631 -1.3554 -1.3283 -1.3258 -1.2957 -1.2955 -1.2812 -1.2810 5.2926 5.2944 5.3474 5.3500 5.6123 5.6142 5.8337 5.8433 5.9951 5.9993 6.1049 6.1193 6.2139 6.2186 6.3384 6.3431 6.5373 6.5413 6.6157 6.6216 6.6751 6.6817 6.8071 6.8094 7.0832 7.0903 7.1805 7.1824 7.2226 7.2295 7.3854 7.3887 7.5511 7.5611 7.6535 7.6584 7.7955 7.8001 7.9073 7.9117 7.9457 7.9551 8.0047 8.0062 8.0571 8.0632 8.1115 8.1145 8.2823 8.2968 8.3769 8.3837 8.4620 8.4693 8.5344 8.5618 8.7222 8.7424 8.7951 8.8140 9.0069 9.0246 9.1666 9.1829 9.2953 9.3027 9.3216 9.3293 9.5004 9.5034 9.5897 9.5961 10.4047 10.4293 10.5673 10.5935 10.6070 10.6209 10.6463 10.6548 10.8006 10.8158 10.8569 10.8827 11.9911 11.9964 12.0828 12.1014 12.2396 12.2498 12.3242 12.3309 12.6876 12.6954 12.7809 12.7882 12.8552 12.8695 13.0282 13.0377 13.1774 13.2123 13.3268 13.3618 13.7158 13.7243 13.8469 13.8635 13.8966 13.9184 13.9572 13.9670 14.1271 14.1441 14.1977 14.2137 14.2200 14.2328 14.2737 14.2805 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 0.9855 0.9787 0.0743 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28917 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6288 -43.6288 -43.6287 -43.6287 -43.6105 -43.6105 -43.6105 -43.6105 -43.5873 -43.5873 -43.5873 -43.5873 -22.4486 -22.4486 -22.4485 -22.4484 -21.8015 -21.8015 -21.8012 -21.8011 -21.7991 -21.7991 -21.7990 -21.7990 -21.2120 -21.2117 -21.2069 -21.2066 -21.1903 -21.1900 -21.1881 -21.1878 -21.1288 -21.1287 -21.1253 -21.1253 -19.1834 -19.1830 -19.1828 -19.1825 -19.1697 -19.1694 -19.1687 -19.1683 -19.0919 -19.0919 -19.0888 -19.0887 -19.0420 -19.0414 -19.0403 -19.0396 -19.0312 -19.0308 -19.0307 -19.0304 -18.9540 -18.9540 -18.9538 -18.9537 -2.6404 -2.6404 -2.2106 -2.2106 -2.0167 -2.0164 -1.5538 -1.5518 -1.5508 -1.5493 -1.4834 -1.4827 -1.4283 -1.4224 -1.4212 -1.4161 -1.3822 -1.3797 -1.3750 -1.3733 -1.2515 -1.2500 -1.2423 -1.2418 5.2952 5.2986 5.5105 5.5200 5.6716 5.6758 5.8042 5.8043 5.8500 5.8535 6.0217 6.0313 6.0907 6.0999 6.3861 6.3914 6.4127 6.4211 6.5763 6.5781 6.7399 6.7424 6.8413 6.8503 6.9813 6.9865 7.0955 7.0983 7.1383 7.1386 7.3381 7.3394 7.5567 7.5628 7.6234 7.6255 7.6682 7.6697 7.8289 7.8385 7.9960 8.0104 8.0580 8.0739 8.1641 8.1883 8.2146 8.2496 8.3214 8.3299 8.4112 8.4131 8.5914 8.6095 8.7107 8.7306 8.7476 8.7713 8.9185 8.9203 8.9359 8.9509 9.0323 9.0323 9.1816 9.1988 9.1991 9.2201 9.3937 9.3982 9.6770 9.6838 10.3307 10.3454 10.6965 10.6975 10.7246 10.7336 10.8246 10.8266 10.8481 10.8566 10.9059 10.9110 11.9930 12.0086 12.0970 12.1098 12.1258 12.1309 12.4425 12.4496 12.6364 12.6416 12.6930 12.6937 12.8037 12.8044 13.1683 13.1955 13.4303 13.4315 13.4466 13.5055 13.6068 13.6115 13.6417 13.6477 13.9169 13.9209 13.9474 13.9549 13.9969 14.0110 14.1175 14.1268 14.2233 14.2290 14.2448 14.2724 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 0.9834 0.9495 0.0275 0.0110 0.0034 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1542 ( 28913 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6287 -43.6287 -43.6287 -43.6287 -43.6105 -43.6105 -43.6105 -43.6105 -43.5873 -43.5873 -43.5873 -43.5873 -22.4486 -22.4486 -22.4485 -22.4485 -21.8015 -21.8013 -21.8013 -21.8012 -21.7991 -21.7990 -21.7990 -21.7990 -21.2119 -21.2096 -21.2095 -21.2066 -21.1910 -21.1896 -21.1881 -21.1873 -21.1279 -21.1278 -21.1262 -21.1261 -19.1835 -19.1833 -19.1825 -19.1823 -19.1699 -19.1695 -19.1686 -19.1682 -19.0912 -19.0910 -19.0896 -19.0894 -19.0416 -19.0411 -19.0405 -19.0399 -19.0312 -19.0310 -19.0305 -19.0304 -18.9539 -18.9539 -18.9538 -18.9538 -2.5768 -2.5767 -2.3995 -2.3995 -1.8009 -1.8005 -1.5738 -1.5717 -1.5376 -1.5373 -1.5238 -1.5203 -1.4933 -1.4927 -1.4640 -1.4615 -1.3420 -1.3407 -1.3070 -1.3062 -1.2781 -1.2775 -1.2565 -1.2562 5.4389 5.4429 5.5403 5.5467 5.7338 5.7364 5.7484 5.7497 5.8004 5.8042 6.0367 6.0392 6.1500 6.1553 6.1736 6.1761 6.2659 6.2691 6.4190 6.4245 6.6396 6.6449 6.7851 6.7915 7.0844 7.0919 7.1810 7.1892 7.3254 7.3270 7.4247 7.4305 7.6512 7.6588 7.7502 7.7566 7.7834 7.7914 7.8793 7.8874 7.9490 7.9521 7.9878 7.9998 8.1622 8.1746 8.1879 8.1995 8.2417 8.2510 8.2817 8.2837 8.6197 8.6312 8.7689 8.7777 8.8799 8.8974 8.9275 8.9302 8.9813 8.9956 9.0370 9.0385 9.1271 9.1349 9.1908 9.2085 9.3165 9.3187 9.3923 9.4087 10.4796 10.4950 10.6312 10.6663 10.7127 10.7393 10.7653 10.7748 10.8750 10.9039 10.9444 10.9691 12.0340 12.0465 12.0905 12.0972 12.2109 12.2134 12.3411 12.3549 12.6813 12.7015 12.7391 12.7457 12.8656 12.8721 13.0482 13.0518 13.3462 13.3600 13.4154 13.4372 13.5531 13.5570 13.7303 13.7377 13.8499 13.8804 13.9309 13.9449 14.0318 14.0503 14.1278 14.1507 14.2436 14.2631 14.2918 14.3037 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 0.7439 0.5366 0.0438 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28890 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6210 -43.6210 -43.6210 -43.6210 -43.6159 -43.6159 -43.6158 -43.6158 -43.5897 -43.5897 -43.5896 -43.5896 -22.4486 -22.4486 -22.4485 -22.4485 -21.8014 -21.8014 -21.8013 -21.8013 -21.7991 -21.7991 -21.7991 -21.7991 -21.2007 -21.2007 -21.1949 -21.1949 -21.1783 -21.1782 -21.1717 -21.1716 -21.1536 -21.1535 -21.1530 -21.1529 -19.1840 -19.1840 -19.1823 -19.1823 -19.1404 -19.1403 -19.1374 -19.1374 -19.1270 -19.1269 -19.1257 -19.1256 -19.0189 -19.0185 -19.0173 -19.0170 -19.0074 -19.0073 -19.0069 -19.0068 -18.9947 -18.9944 -18.9940 -18.9937 -2.1533 -2.1517 -2.0798 -2.0773 -1.8061 -1.8010 -1.7753 -1.7734 -1.7486 -1.7473 -1.6632 -1.6631 -1.6178 -1.6173 -1.4733 -1.4732 -1.4530 -1.4527 -1.3768 -1.3752 -1.3214 -1.3199 -1.2783 -1.2781 5.4339 5.4342 5.5592 5.5593 5.6115 5.6125 5.8000 5.8015 6.0556 6.0558 6.3369 6.3436 6.3750 6.3776 6.4359 6.4370 6.5422 6.5507 6.6328 6.6332 6.6400 6.6405 6.6872 6.6888 6.7998 6.7999 6.9738 6.9788 7.0933 7.0934 7.2295 7.2305 7.4060 7.4165 7.4797 7.4833 7.8732 7.8795 7.9206 7.9258 8.0152 8.0239 8.0798 8.0805 8.0895 8.0907 8.1556 8.1560 8.2559 8.2586 8.3249 8.3282 8.5710 8.5723 8.6007 8.6045 8.8109 8.8154 9.1118 9.1255 9.1870 9.1953 9.2220 9.2254 9.4612 9.4715 9.5303 9.5486 9.5519 9.5762 9.7570 9.7595 10.2660 10.2666 10.3085 10.3130 10.4635 10.4672 10.5658 10.5725 10.5786 10.5848 10.6388 10.6412 11.9726 11.9750 11.9786 11.9795 12.2331 12.2365 12.3456 12.3469 12.6099 12.6117 12.6634 12.6638 13.0460 13.0516 13.1289 13.1294 13.3755 13.3971 13.5242 13.5338 13.7167 13.7200 13.7285 13.7339 13.8526 13.8743 13.9913 13.9946 14.0249 14.0308 14.1090 14.1169 14.1176 14.1646 14.1880 14.2016 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 0.9962 0.9955 0.9942 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1542 ( 28910 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6210 -43.6210 -43.6210 -43.6210 -43.6159 -43.6159 -43.6159 -43.6159 -43.5897 -43.5897 -43.5896 -43.5896 -22.4486 -22.4485 -22.4485 -22.4485 -21.8014 -21.8013 -21.8013 -21.8013 -21.7991 -21.7991 -21.7991 -21.7991 -21.1997 -21.1993 -21.1969 -21.1965 -21.1763 -21.1762 -21.1732 -21.1730 -21.1536 -21.1533 -21.1532 -21.1529 -19.1836 -19.1836 -19.1827 -19.1827 -19.1397 -19.1396 -19.1382 -19.1381 -19.1268 -19.1267 -19.1259 -19.1258 -19.0188 -19.0186 -19.0173 -19.0171 -19.0074 -19.0073 -19.0070 -19.0069 -18.9946 -18.9945 -18.9939 -18.9938 -2.1140 -2.1108 -2.0635 -2.0578 -1.9259 -1.9192 -1.8972 -1.8933 -1.6229 -1.6220 -1.5713 -1.5700 -1.5499 -1.5483 -1.5375 -1.5366 -1.4168 -1.4159 -1.3970 -1.3968 -1.3535 -1.3531 -1.3026 -1.3023 5.4683 5.4688 5.5316 5.5330 5.7163 5.7179 5.8611 5.8694 6.0637 6.0685 6.1760 6.1809 6.2099 6.2135 6.3953 6.3972 6.4987 6.5034 6.5696 6.5750 6.5979 6.6006 6.7219 6.7239 6.8917 6.8956 6.9897 6.9912 7.2280 7.2329 7.3090 7.3119 7.4652 7.4677 7.4770 7.4783 7.7736 7.7781 7.8987 7.9064 7.9350 7.9365 7.9756 7.9815 8.2282 8.2345 8.2613 8.2644 8.3494 8.3561 8.4216 8.4286 8.5124 8.5279 8.6251 8.6287 8.8452 8.8559 9.0990 9.1084 9.1547 9.1655 9.2328 9.2523 9.3369 9.3553 9.4483 9.4535 9.5416 9.5442 9.6743 9.6772 10.2189 10.2297 10.3109 10.3157 10.4891 10.4970 10.5302 10.5456 10.6291 10.6575 10.6664 10.6937 12.0321 12.0333 12.0803 12.0836 12.1942 12.1971 12.2685 12.2712 12.6404 12.6454 12.6876 12.6933 13.0278 13.0440 13.0914 13.0966 13.3115 13.3257 13.4864 13.4949 13.7065 13.7208 13.7657 13.7740 13.8560 13.8720 13.9686 13.9776 14.0410 14.0510 14.0598 14.0737 14.1110 14.1207 14.1817 14.2147 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 0.7692 0.7535 0.0882 0.0704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1542 ( 28942 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6359 -43.6359 -43.6358 -43.6358 -43.6064 -43.6064 -43.6064 -43.6064 -43.5843 -43.5843 -43.5842 -43.5842 -22.4486 -22.4486 -22.4484 -22.4484 -21.8016 -21.8014 -21.8013 -21.8011 -21.7990 -21.7990 -21.7990 -21.7989 -21.2260 -21.2247 -21.2216 -21.2200 -21.1991 -21.1985 -21.1942 -21.1940 -21.1060 -21.1059 -21.1038 -21.1037 -19.1972 -19.1972 -19.1849 -19.1848 -19.1680 -19.1680 -19.1540 -19.1539 -19.0825 -19.0818 -19.0802 -19.0794 -19.0739 -19.0736 -19.0723 -19.0722 -19.0554 -19.0553 -19.0549 -19.0549 -18.9076 -18.9076 -18.9061 -18.9061 -2.8828 -2.8828 -2.6800 -2.6800 -1.9382 -1.9381 -1.6521 -1.6519 -1.3754 -1.3744 -1.3409 -1.3399 -1.2989 -1.2959 -1.2879 -1.2810 -1.2382 -1.2231 -1.2076 -1.2023 -1.1909 -1.1874 -1.1744 -1.1731 5.2024 5.2033 5.5971 5.6070 5.7337 5.7502 5.8542 5.8617 5.8983 5.9001 5.9509 5.9527 5.9740 5.9788 6.0114 6.0186 6.1002 6.1084 6.1801 6.1835 6.6734 6.6999 6.7419 6.7677 7.0542 7.0667 7.1386 7.1474 7.3607 7.3698 7.4487 7.4598 7.5524 7.5789 7.5999 7.6044 7.6656 7.6852 7.7438 7.7573 7.8470 7.8672 7.9330 7.9496 8.0340 8.0475 8.1290 8.1463 8.2227 8.2348 8.4311 8.4389 8.4700 8.4775 8.6646 8.6663 8.8060 8.8086 8.8635 8.8718 9.0345 9.0509 9.0545 9.0668 9.2166 9.2445 9.2524 9.2809 9.3985 9.4009 9.5599 9.5665 10.7529 10.7570 11.0116 11.0217 11.0730 11.0818 11.1367 11.1474 11.1967 11.2517 11.2995 11.3577 11.9353 11.9517 12.0663 12.0787 12.3170 12.3325 12.3816 12.4027 12.6153 12.6390 12.7801 12.7831 12.8980 12.9084 12.9670 12.9749 13.1171 13.1299 13.3114 13.3301 13.6032 13.6217 13.6673 13.6827 13.8171 13.8468 13.8739 13.8928 13.9776 13.9911 14.0036 14.0118 14.0423 14.0614 14.1191 14.1288 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 0.9992 0.2130 0.0980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1542 ( 28908 PWs) bands (ev): -45.7104 -45.7104 -45.7104 -45.7104 -43.6260 -43.6260 -43.6260 -43.6260 -43.6127 -43.6127 -43.6127 -43.6127 -43.5879 -43.5879 -43.5878 -43.5878 -22.4486 -22.4486 -22.4485 -22.4485 -21.8015 -21.8013 -21.8013 -21.8012 -21.7991 -21.7991 -21.7990 -21.7990 -21.2137 -21.2134 -21.2066 -21.2062 -21.1849 -21.1847 -21.1741 -21.1740 -21.1384 -21.1382 -21.1343 -21.1342 -19.2049 -19.2049 -19.1970 -19.1970 -19.1451 -19.1450 -19.1383 -19.1383 -19.0975 -19.0974 -19.0947 -19.0946 -19.0383 -19.0383 -19.0282 -19.0281 -19.0239 -19.0238 -19.0207 -19.0207 -18.9777 -18.9776 -18.9695 -18.9694 -2.4375 -2.4374 -2.2747 -2.2745 -1.8459 -1.8432 -1.7564 -1.7487 -1.6977 -1.6926 -1.5372 -1.5368 -1.4298 -1.4294 -1.3786 -1.3729 -1.3631 -1.3554 -1.3283 -1.3258 -1.2957 -1.2955 -1.2812 -1.2810 5.2926 5.2944 5.3474 5.3500 5.6123 5.6142 5.8337 5.8433 5.9951 5.9993 6.1049 6.1193 6.2139 6.2186 6.3384 6.3431 6.5373 6.5413 6.6157 6.6216 6.6751 6.6817 6.8071 6.8094 7.0832 7.0903 7.1805 7.1824 7.2226 7.2295 7.3854 7.3887 7.5511 7.5611 7.6535 7.6584 7.7955 7.8001 7.9073 7.9117 7.9457 7.9551 8.0047 8.0062 8.0571 8.0632 8.1115 8.1145 8.2823 8.2968 8.3769 8.3837 8.4620 8.4693 8.5344 8.5618 8.7222 8.7424 8.7951 8.8141 9.0069 9.0246 9.1666 9.1829 9.2953 9.3027 9.3216 9.3293 9.5004 9.5034 9.5897 9.5961 10.4047 10.4293 10.5673 10.5935 10.6070 10.6209 10.6463 10.6548 10.8006 10.8158 10.8569 10.8827 11.9911 11.9964 12.0828 12.1014 12.2396 12.2498 12.3242 12.3309 12.6876 12.6954 12.7809 12.7882 12.8552 12.8695 13.0282 13.0377 13.1774 13.2123 13.3268 13.3618 13.7158 13.7243 13.8469 13.8635 13.8967 13.9184 13.9572 13.9670 14.1271 14.1441 14.1977 14.2138 14.2200 14.2328 14.2739 14.2805 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 0.9855 0.9787 0.0743 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.0485 ev ! total energy = -1192.15788505 Ry Harris-Foulkes estimate = -1192.15788505 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.43772109 Ry hartree contribution = 258.42675758 Ry xc contribution = -201.96451995 Ry ewald contribution = -879.18147607 Ry smearing contrib. (-TS) = -0.00092552 Ry convergence has been achieved in 16 iterations Writing output data file TixNbS2x3.save init_run : 12.26s CPU 8.23s WALL ( 1 calls) electrons : 526.02s CPU 411.02s WALL ( 1 calls) Called by init_run: wfcinit : 10.49s CPU 7.17s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 417.63s CPU 353.44s WALL ( 17 calls) sum_band : 93.72s CPU 49.02s WALL ( 17 calls) v_of_rho : 0.48s CPU 0.24s WALL ( 17 calls) v_h : 0.07s CPU 0.03s WALL ( 17 calls) v_xc : 0.41s CPU 0.21s WALL ( 17 calls) newd : 13.94s CPU 7.93s WALL ( 17 calls) mix_rho : 0.50s CPU 0.27s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.42s CPU 1.25s WALL ( 420 calls) cegterg : 383.04s CPU 335.62s WALL ( 204 calls) Called by sum_band: sum_band:bec : 15.72s CPU 7.98s WALL ( 204 calls) addusdens : 3.94s CPU 2.62s WALL ( 17 calls) Called by *egterg: h_psi : 211.99s CPU 164.80s WALL ( 1244 calls) s_psi : 33.87s CPU 33.85s WALL ( 1244 calls) g_psi : 0.32s CPU 0.41s WALL ( 1028 calls) cdiaghg : 84.51s CPU 84.84s WALL ( 1220 calls) cegterg:over : 20.51s CPU 20.50s WALL ( 1028 calls) cegterg:upda : 16.92s CPU 16.86s WALL ( 1028 calls) cegterg:last : 7.85s CPU 7.85s WALL ( 223 calls) cdiaghg:chol : 4.42s CPU 4.45s WALL ( 1220 calls) cdiaghg:inve : 3.48s CPU 3.49s WALL ( 1220 calls) cdiaghg:para : 6.98s CPU 7.21s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 147.99s CPU 103.83s WALL ( 1244 calls) h_psi:vnl : 62.64s CPU 59.89s WALL ( 1244 calls) add_vuspsi : 30.77s CPU 30.78s WALL ( 1244 calls) General routines calbec : 60.34s CPU 43.61s WALL ( 1448 calls) fft : 1.65s CPU 0.85s WALL ( 325 calls) fftw : 178.86s CPU 118.06s WALL ( 541856 calls) Parallel routines fft_scatter : 120.94s CPU 85.46s WALL ( 542181 calls) PWSCF : 9m11.34s CPU 7m33.89s WALL This run was terminated on: 17:20:45 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=