Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:12:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 153 96 26 6297 3141 458 Max 154 97 27 6301 3168 462 Sum 5523 3489 961 226751 113601 16553 bravais-lattice index = 14 lattice parameter (alat) = 15.0270 a.u. unit-cell volume = 2378.2977 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 15.027018 celldm(2)= 1.000000 celldm(3)= 0.742836 celldm(4)= 0.186490 celldm(5)= 0.186490 celldm(6)= 0.238267 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.238267 0.971200 0.000000 ) a(3) = ( 0.138531 0.108653 0.721671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.245333 -0.155022 ) b(2) = ( 0.000000 1.029654 -0.155022 ) b(3) = ( 0.000000 0.000000 1.385673 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3464182), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6928364), wk = 0.0277778 k( 4) = ( 0.0000000 0.3432181 -0.0516741), wk = 0.0555556 k( 5) = ( 0.0000000 0.3432181 0.2947441), wk = 0.0555556 k( 6) = ( 0.0000000 0.3432181 -0.7445105), wk = 0.0555556 k( 7) = ( 0.0000000 0.3432181 -0.3980923), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0817776 -0.0516741), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0817776 0.2947441), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0817776 -0.7445105), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0817776 -0.3980923), wk = 0.0555556 k( 12) = ( 0.3333333 0.2614405 -0.1033482), wk = 0.0555556 k( 13) = ( 0.3333333 0.2614405 0.2430701), wk = 0.0555556 k( 14) = ( 0.3333333 0.2614405 -0.7961846), wk = 0.0555556 k( 15) = ( 0.3333333 0.2614405 -0.4497664), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4249958 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4249958 0.3464182), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4249958 -0.6928364), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4249958 -0.3464182), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 226751 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 113601 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.76 Mb ( 792, 146) NL pseudopotentials 2.01 Mb ( 396, 332) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6298) G-vector shells 0.05 Mb ( 6252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.06 Mb ( 792, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.48 Mb ( 332, 2, 146) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 121.99923, renormalised to 122.00000 Starting wfc are 144 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.0 secs per-process dynamical memory: 89.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 31.2 secs total energy = -757.84185995 Ry Harris-Foulkes estimate = -759.66102807 Ry estimated scf accuracy < 2.36548033 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 4.1 total cpu time spent up to now is 53.2 secs total energy = -758.37025185 Ry Harris-Foulkes estimate = -759.36814623 Ry estimated scf accuracy < 1.94891466 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 69.5 secs total energy = -758.81937174 Ry Harris-Foulkes estimate = -758.84382170 Ry estimated scf accuracy < 0.04334930 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 6.1 total cpu time spent up to now is 93.8 secs total energy = -758.83072401 Ry Harris-Foulkes estimate = -758.83671761 Ry estimated scf accuracy < 0.01327135 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 111.6 secs total energy = -758.83318017 Ry Harris-Foulkes estimate = -758.83364915 Ry estimated scf accuracy < 0.00088093 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.5 total cpu time spent up to now is 131.6 secs total energy = -758.83337639 Ry Harris-Foulkes estimate = -758.83341622 Ry estimated scf accuracy < 0.00009043 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 148.8 secs total energy = -758.83339518 Ry Harris-Foulkes estimate = -758.83340298 Ry estimated scf accuracy < 0.00001794 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 165.6 secs total energy = -758.83339970 Ry Harris-Foulkes estimate = -758.83340011 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 182.8 secs total energy = -758.83340006 Ry Harris-Foulkes estimate = -758.83340013 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 198.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14185 PWs) bands (ev): -23.2888 -23.2888 -23.2584 -23.2584 -21.5442 -21.5442 -21.5242 -21.5242 -21.0852 -21.0852 -21.0755 -21.0755 -21.0621 -21.0621 -21.0273 -21.0273 -20.2658 -20.2658 -20.2324 -20.2324 -20.1744 -20.1744 -20.1624 -20.1624 -12.3055 -12.3055 -11.7315 -11.7315 -9.6188 -9.6188 -9.0332 -9.0332 -8.3882 -8.3882 -8.2864 -8.2864 -5.0737 -5.0737 -4.9571 -4.9571 -4.7852 -4.7852 -4.7536 -4.7536 -4.7176 -4.7176 -4.6859 -4.6859 -3.3281 -3.3281 -2.9537 -2.9537 -2.9470 -2.9470 -2.8004 -2.8004 -2.7344 -2.7344 -2.5340 -2.5340 -2.4873 -2.4873 -2.4133 -2.4133 -2.3729 -2.3729 -2.0512 -2.0512 -2.0494 -2.0494 -1.6152 -1.6152 -1.5541 -1.5541 -1.4736 -1.4736 -1.3269 -1.3269 -1.2726 -1.2726 -1.2555 -1.2555 -1.1421 -1.1421 -1.1257 -1.1257 -1.1081 -1.1081 -1.0457 -1.0457 -0.9709 -0.9709 -0.9176 -0.9176 -0.8026 -0.8026 -0.5820 -0.5820 -0.3431 -0.3431 -0.1342 -0.1342 -0.1198 -0.1198 -0.0089 -0.0089 0.0172 0.0172 0.0478 0.0478 0.0512 0.0512 0.1248 0.1248 0.2578 0.2578 0.8387 0.8387 0.9011 0.9011 1.6905 1.6905 2.6920 2.6920 3.9093 3.9093 4.3114 4.3114 7.1016 7.1016 7.8482 7.8482 8.9343 8.9343 9.4230 9.4230 9.7294 9.7294 9.7435 9.7435 10.1349 10.1349 10.3067 10.3067 10.3195 10.3196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 ( 14179 PWs) bands (ev): -23.2859 -23.2859 -23.2572 -23.2572 -21.5488 -21.5488 -21.5277 -21.5277 -21.0838 -21.0838 -21.0770 -21.0770 -21.0590 -21.0590 -21.0249 -21.0249 -20.2707 -20.2707 -20.2350 -20.2350 -20.1714 -20.1714 -20.1628 -20.1628 -12.2871 -12.2871 -11.7195 -11.7195 -9.6728 -9.6728 -9.0518 -9.0518 -8.3406 -8.3406 -8.2770 -8.2770 -5.1585 -5.1585 -4.9605 -4.9605 -4.8026 -4.8026 -4.7429 -4.7429 -4.7131 -4.7131 -4.6824 -4.6824 -3.3115 -3.3115 -2.9315 -2.9315 -2.8441 -2.8441 -2.8305 -2.8305 -2.6864 -2.6864 -2.5727 -2.5727 -2.4260 -2.4260 -2.4045 -2.4045 -2.2037 -2.2037 -2.0849 -2.0849 -2.0471 -2.0471 -1.7675 -1.7675 -1.6889 -1.6889 -1.4967 -1.4967 -1.4436 -1.4436 -1.2665 -1.2665 -1.2471 -1.2471 -1.1730 -1.1730 -1.1234 -1.1234 -1.0030 -1.0030 -0.9890 -0.9890 -0.9189 -0.9189 -0.8915 -0.8915 -0.7852 -0.7852 -0.6068 -0.6068 -0.5066 -0.5066 -0.1374 -0.1374 -0.1030 -0.1030 -0.0779 -0.0779 -0.0127 -0.0127 0.0182 0.0182 0.0677 0.0677 0.1382 0.1382 0.1979 0.1979 0.8063 0.8063 1.0986 1.0986 1.8986 1.8986 2.6960 2.6960 3.8569 3.8569 4.3340 4.3340 7.4912 7.4912 7.8330 7.8330 9.0672 9.0672 9.2381 9.2381 9.3636 9.3636 9.7515 9.7515 9.8820 9.8820 10.7044 10.7044 10.7294 10.7294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6928 ( 14184 PWs) bands (ev): -23.2829 -23.2829 -23.2561 -23.2561 -21.5534 -21.5534 -21.5313 -21.5313 -21.0818 -21.0818 -21.0791 -21.0791 -21.0559 -21.0559 -21.0224 -21.0224 -20.2755 -20.2755 -20.2377 -20.2377 -20.1662 -20.1662 -20.1655 -20.1655 -12.2683 -12.2683 -11.7073 -11.7073 -9.7249 -9.7249 -9.0708 -9.0708 -8.2909 -8.2909 -8.2711 -8.2711 -5.2365 -5.2365 -4.9647 -4.9647 -4.8156 -4.8156 -4.7415 -4.7415 -4.7048 -4.7048 -4.6781 -4.6781 -3.3103 -3.3103 -2.9737 -2.9737 -2.7583 -2.7583 -2.7144 -2.7144 -2.6699 -2.6699 -2.6248 -2.6248 -2.3628 -2.3628 -2.2717 -2.2717 -2.1277 -2.1277 -2.0660 -2.0660 -2.0374 -2.0374 -1.9627 -1.9627 -1.7091 -1.7091 -1.7027 -1.7027 -1.4770 -1.4770 -1.3045 -1.3045 -1.2590 -1.2590 -1.0547 -1.0547 -1.0392 -1.0392 -1.0374 -1.0374 -0.9176 -0.9176 -0.8726 -0.8726 -0.8601 -0.8601 -0.8033 -0.8033 -0.7378 -0.7378 -0.6715 -0.6715 -0.1980 -0.1980 -0.1130 -0.1130 -0.0783 -0.0783 -0.0031 -0.0031 0.0049 0.0049 0.1003 0.1003 0.1010 0.1010 0.1760 0.1760 0.7923 0.7923 1.2718 1.2718 2.1090 2.1090 2.7039 2.7039 3.8227 3.8227 4.3517 4.3517 7.8541 7.8541 7.9411 7.9411 9.0026 9.0026 9.2264 9.2264 9.3579 9.3579 9.6415 9.6415 10.1847 10.1847 10.2175 10.2175 10.2597 10.2597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3432-0.0517 ( 14204 PWs) bands (ev): -23.2826 -23.2826 -23.2647 -23.2647 -21.5398 -21.5398 -21.5288 -21.5288 -21.0840 -21.0840 -21.0763 -21.0763 -21.0537 -21.0537 -21.0362 -21.0362 -20.2575 -20.2575 -20.2407 -20.2407 -20.1714 -20.1714 -20.1652 -20.1652 -12.2954 -12.2954 -11.7382 -11.7382 -9.6420 -9.6420 -9.0477 -9.0477 -8.3520 -8.3520 -8.2670 -8.2670 -5.0593 -5.0593 -5.0015 -5.0015 -4.8198 -4.8198 -4.8064 -4.8064 -4.7112 -4.7112 -4.6838 -4.6838 -3.2755 -3.2755 -2.9248 -2.9248 -2.8933 -2.8933 -2.8492 -2.8492 -2.7850 -2.7850 -2.6277 -2.6277 -2.3763 -2.3763 -2.3445 -2.3445 -2.2398 -2.2398 -2.0567 -2.0567 -1.9914 -1.9914 -1.7206 -1.7206 -1.6603 -1.6603 -1.5341 -1.5341 -1.3816 -1.3816 -1.2949 -1.2949 -1.2385 -1.2385 -1.2038 -1.2038 -1.0673 -1.0673 -1.0198 -1.0198 -0.9832 -0.9832 -0.9259 -0.9259 -0.8869 -0.8869 -0.7317 -0.7317 -0.6197 -0.6197 -0.3999 -0.3999 -0.1869 -0.1869 -0.0899 -0.0899 -0.0433 -0.0433 -0.0074 -0.0074 0.0356 0.0356 0.1132 0.1132 0.1623 0.1623 0.1951 0.1951 0.7613 0.7613 0.9839 0.9839 1.6212 1.6212 2.6576 2.6576 3.8762 3.8762 4.3020 4.3020 7.4714 7.4714 7.8361 7.8361 9.0051 9.0051 9.3631 9.3631 9.7744 9.7744 9.8457 9.8457 9.9575 9.9575 10.0719 10.0719 10.4402 10.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3432 0.2947 ( 14203 PWs) bands (ev): -23.2802 -23.2802 -23.2630 -23.2630 -21.5441 -21.5441 -21.5327 -21.5327 -21.0832 -21.0832 -21.0771 -21.0771 -21.0509 -21.0509 -21.0336 -21.0336 -20.2617 -20.2617 -20.2439 -20.2439 -20.1721 -20.1721 -20.1620 -20.1620 -12.2800 -12.2800 -11.7249 -11.7249 -9.6884 -9.6884 -9.0596 -9.0596 -8.3129 -8.3129 -8.2682 -8.2682 -5.1309 -5.1309 -4.9885 -4.9885 -4.8338 -4.8338 -4.7689 -4.7689 -4.7164 -4.7164 -4.6739 -4.6739 -3.2661 -3.2661 -2.9435 -2.9435 -2.8390 -2.8390 -2.8123 -2.8123 -2.6711 -2.6711 -2.6309 -2.6309 -2.4287 -2.4287 -2.2885 -2.2885 -2.2137 -2.2137 -2.0870 -2.0870 -1.9873 -1.9873 -1.9478 -1.9478 -1.6626 -1.6626 -1.5686 -1.5686 -1.4531 -1.4531 -1.3112 -1.3112 -1.2709 -1.2709 -1.1946 -1.1946 -1.1047 -1.1047 -1.0296 -1.0296 -0.9270 -0.9270 -0.8966 -0.8966 -0.8606 -0.8606 -0.7106 -0.7106 -0.6420 -0.6420 -0.4306 -0.4306 -0.1717 -0.1717 -0.1155 -0.1155 -0.0445 -0.0445 -0.0141 -0.0141 0.0382 0.0382 0.0832 0.0832 0.1104 0.1104 0.2269 0.2269 0.7677 0.7677 1.1841 1.1841 1.8231 1.8231 2.6539 2.6539 3.8256 3.8256 4.3338 4.3338 7.6375 7.6375 7.7899 7.7899 9.0531 9.0531 9.1952 9.1952 9.5139 9.5139 9.8997 9.8997 10.0077 10.0077 10.4312 10.4312 10.9657 10.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3432-0.7445 ( 14197 PWs) bands (ev): -23.2772 -23.2772 -23.2618 -23.2618 -21.5485 -21.5485 -21.5365 -21.5365 -21.0811 -21.0811 -21.0794 -21.0794 -21.0478 -21.0478 -21.0310 -21.0310 -20.2660 -20.2660 -20.2471 -20.2471 -20.1698 -20.1698 -20.1618 -20.1618 -12.2652 -12.2652 -11.7102 -11.7102 -9.7121 -9.7121 -9.0783 -9.0783 -8.3097 -8.3097 -8.2743 -8.2743 -5.1429 -5.1429 -5.0005 -5.0005 -4.7853 -4.7853 -4.7561 -4.7561 -4.7060 -4.7060 -4.6743 -4.6743 -3.2723 -3.2723 -2.9272 -2.9272 -2.8372 -2.8372 -2.7974 -2.7974 -2.6570 -2.6570 -2.5920 -2.5920 -2.4949 -2.4949 -2.3798 -2.3798 -2.2687 -2.2687 -2.1117 -2.1117 -1.9123 -1.9123 -1.8863 -1.8863 -1.6951 -1.6951 -1.5773 -1.5773 -1.4904 -1.4904 -1.2742 -1.2742 -1.2154 -1.2154 -1.1460 -1.1460 -1.0265 -1.0265 -1.0031 -1.0031 -0.9726 -0.9726 -0.9373 -0.9373 -0.8923 -0.8923 -0.7232 -0.7232 -0.6926 -0.6926 -0.5516 -0.5516 -0.2165 -0.2165 -0.1009 -0.1009 -0.0564 -0.0564 -0.0185 -0.0185 -0.0002 -0.0002 0.0726 0.0726 0.0957 0.0957 0.2109 0.2109 0.7850 0.7850 1.3312 1.3312 2.0329 2.0329 2.6589 2.6589 3.8578 3.8578 4.3335 4.3335 7.8368 7.8368 7.8852 7.8852 9.1110 9.1110 9.1555 9.1555 9.5977 9.5977 9.6590 9.6590 10.1058 10.1058 10.3900 10.3900 10.4534 10.4534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3432-0.3981 ( 14202 PWs) bands (ev): -23.2797 -23.2797 -23.2635 -23.2635 -21.5442 -21.5442 -21.5325 -21.5325 -21.0828 -21.0828 -21.0777 -21.0777 -21.0507 -21.0507 -21.0336 -21.0336 -20.2617 -20.2617 -20.2439 -20.2439 -20.1678 -20.1678 -20.1663 -20.1663 -12.2808 -12.2808 -11.7238 -11.7238 -9.6658 -9.6658 -9.0637 -9.0637 -8.3585 -8.3585 -8.2661 -8.2661 -5.0737 -5.0737 -5.0091 -5.0091 -4.7867 -4.7867 -4.7720 -4.7720 -4.7080 -4.7080 -4.6864 -4.6864 -3.2758 -3.2758 -2.9548 -2.9548 -2.8688 -2.8688 -2.8243 -2.8243 -2.7485 -2.7485 -2.5510 -2.5510 -2.4924 -2.4924 -2.3843 -2.3843 -2.3051 -2.3051 -2.1031 -2.1031 -1.9360 -1.9360 -1.8275 -1.8275 -1.5541 -1.5541 -1.5069 -1.5069 -1.4185 -1.4185 -1.2151 -1.2151 -1.1728 -1.1728 -1.1407 -1.1407 -1.0668 -1.0668 -1.0316 -1.0316 -1.0068 -1.0068 -0.9582 -0.9582 -0.9175 -0.9175 -0.7389 -0.7389 -0.6594 -0.6594 -0.5248 -0.5248 -0.1908 -0.1908 -0.1232 -0.1232 -0.0533 -0.0533 -0.0173 -0.0173 0.0156 0.0156 0.0886 0.0886 0.1141 0.1141 0.1990 0.1990 0.7624 0.7624 1.1552 1.1552 1.8344 1.8344 2.6561 2.6561 3.8911 3.8911 4.3088 4.3088 7.7402 7.7402 7.8953 7.8953 8.9938 8.9938 9.0433 9.0433 9.4767 9.4767 9.8967 9.8967 9.9774 9.9774 10.4357 10.4357 10.8737 10.8737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0818-0.0517 ( 14204 PWs) bands (ev): -23.2826 -23.2826 -23.2647 -23.2647 -21.5398 -21.5398 -21.5288 -21.5288 -21.0840 -21.0840 -21.0763 -21.0763 -21.0537 -21.0537 -21.0362 -21.0362 -20.2575 -20.2575 -20.2407 -20.2407 -20.1714 -20.1714 -20.1652 -20.1652 -12.2954 -12.2954 -11.7382 -11.7382 -9.6420 -9.6420 -9.0477 -9.0477 -8.3520 -8.3520 -8.2670 -8.2670 -5.0593 -5.0593 -5.0015 -5.0015 -4.8198 -4.8198 -4.8064 -4.8064 -4.7112 -4.7112 -4.6838 -4.6838 -3.2755 -3.2755 -2.9248 -2.9248 -2.8933 -2.8933 -2.8492 -2.8492 -2.7850 -2.7850 -2.6277 -2.6277 -2.3763 -2.3763 -2.3445 -2.3445 -2.2398 -2.2398 -2.0567 -2.0567 -1.9914 -1.9914 -1.7206 -1.7206 -1.6603 -1.6603 -1.5341 -1.5341 -1.3816 -1.3816 -1.2949 -1.2949 -1.2385 -1.2385 -1.2038 -1.2038 -1.0673 -1.0673 -1.0198 -1.0198 -0.9832 -0.9832 -0.9259 -0.9259 -0.8869 -0.8869 -0.7317 -0.7317 -0.6197 -0.6197 -0.3999 -0.3999 -0.1869 -0.1869 -0.0899 -0.0899 -0.0433 -0.0433 -0.0074 -0.0074 0.0356 0.0356 0.1132 0.1132 0.1623 0.1623 0.1951 0.1951 0.7613 0.7613 0.9839 0.9839 1.6212 1.6212 2.6576 2.6576 3.8762 3.8762 4.3020 4.3020 7.4714 7.4714 7.8361 7.8361 9.0051 9.0051 9.3631 9.3631 9.7744 9.7744 9.8457 9.8457 9.9575 9.9575 10.0719 10.0719 10.4403 10.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0818 0.2947 ( 14203 PWs) bands (ev): -23.2802 -23.2802 -23.2630 -23.2630 -21.5441 -21.5441 -21.5327 -21.5327 -21.0832 -21.0832 -21.0771 -21.0771 -21.0509 -21.0509 -21.0336 -21.0336 -20.2617 -20.2617 -20.2439 -20.2439 -20.1721 -20.1721 -20.1620 -20.1620 -12.2800 -12.2800 -11.7249 -11.7249 -9.6884 -9.6884 -9.0596 -9.0596 -8.3129 -8.3129 -8.2682 -8.2682 -5.1309 -5.1309 -4.9885 -4.9885 -4.8338 -4.8338 -4.7689 -4.7689 -4.7164 -4.7164 -4.6739 -4.6739 -3.2661 -3.2661 -2.9435 -2.9435 -2.8390 -2.8390 -2.8123 -2.8123 -2.6711 -2.6711 -2.6309 -2.6309 -2.4287 -2.4287 -2.2885 -2.2885 -2.2137 -2.2137 -2.0870 -2.0870 -1.9873 -1.9873 -1.9478 -1.9478 -1.6626 -1.6626 -1.5686 -1.5686 -1.4531 -1.4531 -1.3112 -1.3112 -1.2709 -1.2709 -1.1946 -1.1946 -1.1047 -1.1047 -1.0296 -1.0296 -0.9270 -0.9270 -0.8966 -0.8966 -0.8606 -0.8606 -0.7106 -0.7106 -0.6420 -0.6420 -0.4306 -0.4306 -0.1717 -0.1717 -0.1155 -0.1155 -0.0445 -0.0445 -0.0141 -0.0141 0.0382 0.0382 0.0832 0.0832 0.1104 0.1104 0.2269 0.2269 0.7677 0.7677 1.1841 1.1841 1.8231 1.8231 2.6539 2.6539 3.8256 3.8256 4.3338 4.3338 7.6375 7.6375 7.7899 7.7899 9.0531 9.0531 9.1952 9.1952 9.5139 9.5139 9.8997 9.8997 10.0077 10.0077 10.4312 10.4312 10.9657 10.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0818-0.7445 ( 14197 PWs) bands (ev): -23.2772 -23.2772 -23.2618 -23.2618 -21.5485 -21.5485 -21.5365 -21.5365 -21.0811 -21.0811 -21.0794 -21.0794 -21.0478 -21.0478 -21.0310 -21.0310 -20.2660 -20.2660 -20.2471 -20.2471 -20.1698 -20.1698 -20.1618 -20.1618 -12.2652 -12.2652 -11.7102 -11.7102 -9.7121 -9.7121 -9.0783 -9.0783 -8.3097 -8.3097 -8.2743 -8.2743 -5.1429 -5.1429 -5.0005 -5.0005 -4.7853 -4.7853 -4.7561 -4.7561 -4.7060 -4.7060 -4.6743 -4.6743 -3.2723 -3.2723 -2.9272 -2.9272 -2.8372 -2.8372 -2.7974 -2.7974 -2.6570 -2.6570 -2.5920 -2.5920 -2.4949 -2.4949 -2.3798 -2.3798 -2.2687 -2.2687 -2.1117 -2.1117 -1.9123 -1.9123 -1.8863 -1.8863 -1.6951 -1.6951 -1.5773 -1.5773 -1.4904 -1.4904 -1.2742 -1.2742 -1.2154 -1.2154 -1.1460 -1.1460 -1.0265 -1.0265 -1.0031 -1.0031 -0.9726 -0.9726 -0.9373 -0.9373 -0.8923 -0.8923 -0.7232 -0.7232 -0.6926 -0.6926 -0.5516 -0.5516 -0.2165 -0.2165 -0.1009 -0.1009 -0.0564 -0.0564 -0.0185 -0.0185 -0.0002 -0.0002 0.0726 0.0726 0.0957 0.0957 0.2109 0.2109 0.7850 0.7850 1.3312 1.3312 2.0329 2.0329 2.6589 2.6589 3.8578 3.8578 4.3335 4.3335 7.8368 7.8368 7.8852 7.8852 9.1110 9.1110 9.1555 9.1555 9.5977 9.5977 9.6590 9.6590 10.1058 10.1058 10.3900 10.3900 10.4534 10.4534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0818-0.3981 ( 14202 PWs) bands (ev): -23.2797 -23.2797 -23.2635 -23.2635 -21.5442 -21.5442 -21.5325 -21.5325 -21.0828 -21.0828 -21.0777 -21.0777 -21.0507 -21.0507 -21.0336 -21.0336 -20.2617 -20.2617 -20.2439 -20.2439 -20.1678 -20.1678 -20.1663 -20.1663 -12.2808 -12.2808 -11.7238 -11.7238 -9.6658 -9.6658 -9.0637 -9.0637 -8.3585 -8.3585 -8.2661 -8.2661 -5.0737 -5.0737 -5.0091 -5.0091 -4.7867 -4.7867 -4.7720 -4.7720 -4.7080 -4.7080 -4.6864 -4.6864 -3.2758 -3.2758 -2.9548 -2.9548 -2.8688 -2.8688 -2.8243 -2.8243 -2.7485 -2.7485 -2.5510 -2.5510 -2.4924 -2.4924 -2.3843 -2.3843 -2.3051 -2.3051 -2.1031 -2.1031 -1.9360 -1.9360 -1.8275 -1.8275 -1.5541 -1.5541 -1.5069 -1.5069 -1.4185 -1.4185 -1.2151 -1.2151 -1.1728 -1.1728 -1.1407 -1.1407 -1.0668 -1.0668 -1.0316 -1.0316 -1.0068 -1.0068 -0.9582 -0.9582 -0.9175 -0.9175 -0.7389 -0.7389 -0.6594 -0.6594 -0.5248 -0.5248 -0.1908 -0.1908 -0.1232 -0.1232 -0.0533 -0.0533 -0.0173 -0.0173 0.0156 0.0156 0.0886 0.0886 0.1141 0.1141 0.1990 0.1990 0.7624 0.7624 1.1552 1.1552 1.8344 1.8344 2.6561 2.6561 3.8911 3.8911 4.3088 4.3088 7.7402 7.7402 7.8953 7.8953 8.9938 8.9938 9.0433 9.0433 9.4767 9.4767 9.8967 9.8967 9.9774 9.9774 10.4357 10.4357 10.8737 10.8737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2614-0.1033 ( 14237 PWs) bands (ev): -23.2818 -23.2818 -23.2654 -23.2654 -21.5485 -21.5485 -21.5198 -21.5198 -21.0841 -21.0841 -21.0784 -21.0784 -21.0619 -21.0619 -21.0260 -21.0260 -20.2654 -20.2654 -20.2329 -20.2329 -20.1735 -20.1735 -20.1634 -20.1634 -12.2897 -12.2897 -11.7382 -11.7382 -9.6879 -9.6879 -8.9968 -8.9968 -8.3356 -8.3356 -8.2871 -8.2871 -5.1280 -5.1280 -4.9602 -4.9602 -4.8775 -4.8775 -4.7678 -4.7678 -4.7324 -4.7324 -4.6857 -4.6857 -3.2137 -3.2137 -2.9701 -2.9701 -2.8710 -2.8710 -2.7620 -2.7620 -2.7223 -2.7223 -2.6263 -2.6263 -2.3424 -2.3424 -2.3023 -2.3023 -2.2468 -2.2468 -2.0627 -2.0627 -1.9845 -1.9845 -1.8457 -1.8457 -1.8237 -1.8237 -1.4730 -1.4730 -1.4024 -1.4024 -1.2378 -1.2378 -1.2165 -1.2165 -1.1515 -1.1515 -1.0978 -1.0978 -0.9748 -0.9748 -0.9681 -0.9681 -0.9466 -0.9466 -0.9066 -0.9066 -0.7835 -0.7835 -0.5784 -0.5784 -0.5141 -0.5141 -0.1711 -0.1711 -0.0927 -0.0927 -0.0614 -0.0614 -0.0329 -0.0329 0.0204 0.0204 0.0885 0.0885 0.1418 0.1418 0.2695 0.2695 0.8357 0.8357 1.0181 1.0181 1.5874 1.5874 2.6657 2.6657 3.7828 3.7828 4.3788 4.3788 7.5464 7.5464 7.7589 7.7589 9.0656 9.0656 9.3358 9.3358 9.6473 9.6473 9.7833 9.7833 9.8254 9.8254 9.8380 9.8380 10.7066 10.7066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2614 0.2431 ( 14214 PWs) bands (ev): -23.2800 -23.2800 -23.2631 -23.2631 -21.5531 -21.5531 -21.5234 -21.5234 -21.0832 -21.0832 -21.0783 -21.0783 -21.0598 -21.0598 -21.0236 -21.0236 -20.2703 -20.2703 -20.2355 -20.2355 -20.1756 -20.1756 -20.1588 -20.1588 -12.2758 -12.2758 -11.7260 -11.7260 -9.7220 -9.7220 -9.0201 -9.0201 -8.3207 -8.3207 -8.2610 -8.2610 -5.1741 -5.1741 -4.9604 -4.9604 -4.8611 -4.8611 -4.7519 -4.7519 -4.7289 -4.7289 -4.6798 -4.6798 -3.2141 -3.2141 -2.9282 -2.9282 -2.8040 -2.8040 -2.7770 -2.7770 -2.7060 -2.7060 -2.5318 -2.5318 -2.3810 -2.3810 -2.3305 -2.3305 -2.2187 -2.2187 -2.1157 -2.1157 -2.0941 -2.0941 -1.9581 -1.9581 -1.8715 -1.8715 -1.5234 -1.5234 -1.4101 -1.4101 -1.2482 -1.2482 -1.2286 -1.2286 -1.1502 -1.1502 -1.1344 -1.1344 -1.0108 -1.0108 -0.9994 -0.9994 -0.9408 -0.9408 -0.8639 -0.8639 -0.7589 -0.7589 -0.5834 -0.5834 -0.4284 -0.4284 -0.1838 -0.1838 -0.0678 -0.0678 -0.0263 -0.0263 -0.0144 -0.0144 0.0113 0.0113 0.0488 0.0488 0.1040 0.1040 0.2633 0.2633 0.8415 0.8415 1.2232 1.2232 1.7907 1.7907 2.6751 2.6751 3.7461 3.7461 4.4049 4.4049 7.5200 7.5200 7.6625 7.6625 9.0536 9.0536 9.3243 9.3243 9.5690 9.5690 9.6687 9.6687 9.9116 9.9116 10.2378 10.2378 10.8761 10.8762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2614-0.7962 ( 14190 PWs) bands (ev): -23.2772 -23.2772 -23.2617 -23.2617 -21.5577 -21.5577 -21.5269 -21.5269 -21.0812 -21.0812 -21.0801 -21.0801 -21.0569 -21.0569 -21.0211 -21.0211 -20.2751 -20.2751 -20.2382 -20.2382 -20.1741 -20.1741 -20.1577 -20.1577 -12.2632 -12.2632 -11.7115 -11.7115 -9.7149 -9.7149 -9.0523 -9.0523 -8.3448 -8.3448 -8.2774 -8.2774 -5.1495 -5.1495 -4.9614 -4.9614 -4.7721 -4.7721 -4.7419 -4.7419 -4.7081 -4.7081 -4.6690 -4.6690 -3.2069 -3.2069 -2.9932 -2.9932 -2.9062 -2.9062 -2.8266 -2.8266 -2.6396 -2.6396 -2.5708 -2.5708 -2.5330 -2.5330 -2.3463 -2.3463 -2.2773 -2.2773 -2.1269 -2.1269 -2.0293 -2.0293 -1.8890 -1.8890 -1.6046 -1.6046 -1.5443 -1.5443 -1.4573 -1.4573 -1.2446 -1.2446 -1.2201 -1.2201 -1.1202 -1.1202 -1.1041 -1.1041 -1.0573 -1.0573 -1.0012 -1.0012 -0.9227 -0.9227 -0.8724 -0.8724 -0.7868 -0.7868 -0.5984 -0.5984 -0.5344 -0.5344 -0.2125 -0.2125 -0.1020 -0.1020 -0.0490 -0.0490 -0.0178 -0.0178 0.0132 0.0132 0.0479 0.0479 0.0937 0.0937 0.2205 0.2205 0.8255 0.8255 1.3568 1.3568 1.9953 1.9953 2.6973 2.6973 3.8405 3.8405 4.3821 4.3821 7.6666 7.6666 7.7246 7.7246 9.0855 9.0855 9.2378 9.2378 9.6159 9.6159 9.6306 9.6306 9.8456 9.8456 10.4035 10.4035 10.5362 10.5362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2614-0.4498 ( 14218 PWs) bands (ev): -23.2790 -23.2790 -23.2641 -23.2641 -21.5532 -21.5532 -21.5233 -21.5233 -21.0832 -21.0832 -21.0788 -21.0788 -21.0594 -21.0594 -21.0236 -21.0236 -20.2702 -20.2702 -20.2355 -20.2355 -20.1719 -20.1719 -20.1624 -20.1624 -12.2773 -12.2773 -11.7240 -11.7240 -9.6788 -9.6788 -9.0288 -9.0288 -8.3593 -8.3593 -8.3065 -8.3065 -5.1023 -5.1023 -4.9578 -4.9578 -4.7847 -4.7847 -4.7583 -4.7583 -4.7209 -4.7209 -4.6750 -4.6750 -3.1975 -3.1975 -3.0022 -3.0022 -2.9643 -2.9643 -2.8605 -2.8605 -2.6714 -2.6714 -2.6134 -2.6134 -2.5156 -2.5156 -2.3442 -2.3442 -2.2360 -2.2360 -2.0874 -2.0874 -1.9646 -1.9646 -1.7973 -1.7973 -1.5498 -1.5498 -1.4960 -1.4960 -1.3910 -1.3910 -1.2661 -1.2661 -1.2423 -1.2423 -1.0838 -1.0838 -1.0660 -1.0660 -1.0064 -1.0064 -0.9743 -0.9743 -0.9235 -0.9235 -0.9069 -0.9069 -0.8047 -0.8047 -0.6543 -0.6543 -0.6023 -0.6023 -0.2353 -0.2353 -0.1137 -0.1137 -0.0646 -0.0646 -0.0277 -0.0277 0.0111 0.0111 0.0890 0.0890 0.1216 0.1216 0.2125 0.2125 0.8102 0.8102 1.1749 1.1749 1.8018 1.8018 2.6838 2.6838 3.8624 3.8624 4.3580 4.3580 7.7120 7.7120 7.8555 7.8555 8.9165 8.9165 9.1118 9.1118 9.4103 9.4103 9.6660 9.6660 9.9649 9.9649 10.4643 10.4643 10.8955 10.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4250 0.0000 ( 14223 PWs) bands (ev): -23.2746 -23.2746 -23.2727 -23.2727 -21.5435 -21.5435 -21.5251 -21.5251 -21.0843 -21.0843 -21.0768 -21.0768 -21.0543 -21.0543 -21.0350 -21.0350 -20.2570 -20.2570 -20.2413 -20.2413 -20.1703 -20.1703 -20.1663 -20.1663 -12.2875 -12.2875 -11.7415 -11.7415 -9.6779 -9.6779 -9.0251 -9.0251 -8.3460 -8.3460 -8.2499 -8.2499 -5.0997 -5.0997 -4.9852 -4.9852 -4.8852 -4.8852 -4.7839 -4.7839 -4.7166 -4.7166 -4.7002 -4.7002 -3.2435 -3.2435 -2.9065 -2.9065 -2.8544 -2.8544 -2.8140 -2.8140 -2.7676 -2.7676 -2.5411 -2.5411 -2.4607 -2.4607 -2.2845 -2.2845 -2.1449 -2.1449 -2.1183 -2.1183 -2.0087 -2.0087 -1.8657 -1.8657 -1.8107 -1.8107 -1.4474 -1.4474 -1.3802 -1.3802 -1.2369 -1.2369 -1.1408 -1.1408 -1.0911 -1.0911 -1.0672 -1.0672 -1.0457 -1.0457 -0.9970 -0.9970 -0.9761 -0.9761 -0.9034 -0.9034 -0.7362 -0.7362 -0.6274 -0.6274 -0.4643 -0.4643 -0.1987 -0.1987 -0.0743 -0.0743 -0.0543 -0.0543 -0.0293 -0.0293 0.0058 0.0058 0.0671 0.0671 0.1677 0.1677 0.2463 0.2463 0.7719 0.7719 1.0341 1.0341 1.5727 1.5727 2.6383 2.6383 3.8149 3.8149 4.3474 4.3474 7.5358 7.5358 8.0165 8.0165 9.0749 9.0749 9.2247 9.2247 9.6167 9.6167 9.8532 9.8532 9.8878 9.8878 9.9389 9.9389 10.7087 10.7087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4250 0.3464 ( 14212 PWs) bands (ev): -23.2723 -23.2723 -23.2709 -23.2709 -21.5478 -21.5478 -21.5290 -21.5290 -21.0832 -21.0832 -21.0776 -21.0776 -21.0518 -21.0518 -21.0324 -21.0324 -20.2613 -20.2613 -20.2444 -20.2444 -20.1722 -20.1722 -20.1619 -20.1619 -12.2751 -12.2751 -11.7271 -11.7271 -9.6919 -9.6919 -9.0485 -9.0485 -8.3143 -8.3143 -8.2902 -8.2902 -5.0838 -5.0838 -5.0089 -5.0089 -4.8109 -4.8109 -4.7721 -4.7721 -4.7212 -4.7212 -4.6890 -4.6890 -3.2339 -3.2339 -2.9492 -2.9492 -2.8340 -2.8340 -2.8208 -2.8208 -2.7199 -2.7199 -2.6057 -2.6057 -2.4906 -2.4906 -2.3981 -2.3981 -2.1897 -2.1897 -2.0351 -2.0351 -1.9902 -1.9902 -1.8616 -1.8616 -1.7505 -1.7505 -1.5261 -1.5261 -1.4240 -1.4240 -1.2418 -1.2418 -1.2025 -1.2025 -1.1436 -1.1436 -1.0668 -1.0668 -1.0054 -1.0054 -0.9708 -0.9708 -0.9499 -0.9499 -0.8925 -0.8925 -0.7415 -0.7415 -0.6271 -0.6271 -0.4977 -0.4977 -0.2159 -0.2159 -0.0957 -0.0957 -0.0500 -0.0500 -0.0144 -0.0144 0.0052 0.0052 0.0712 0.0712 0.1370 0.1370 0.2238 0.2238 0.7822 0.7822 1.2185 1.2185 1.7806 1.7806 2.6446 2.6446 3.8334 3.8334 4.3456 4.3456 7.6655 7.6655 7.8647 7.8647 9.0535 9.0535 9.0961 9.0961 9.5276 9.5276 9.9432 9.9432 9.9513 9.9513 10.2525 10.2525 10.8740 10.8740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4250-0.6928 ( 14192 PWs) bands (ev): -23.2695 -23.2695 -23.2694 -23.2694 -21.5522 -21.5522 -21.5328 -21.5328 -21.0813 -21.0813 -21.0794 -21.0794 -21.0490 -21.0490 -21.0297 -21.0297 -20.2656 -20.2656 -20.2475 -20.2475 -20.1728 -20.1728 -20.1588 -20.1588 -12.2626 -12.2626 -11.7123 -11.7123 -9.7075 -9.7075 -9.0693 -9.0693 -8.3321 -8.3321 -8.2808 -8.2808 -5.0705 -5.0705 -5.0273 -5.0273 -4.7623 -4.7623 -4.7523 -4.7523 -4.7000 -4.7000 -4.6831 -4.6831 -3.2492 -3.2492 -2.9444 -2.9444 -2.8904 -2.8904 -2.8154 -2.8154 -2.7461 -2.7461 -2.5983 -2.5983 -2.5542 -2.5542 -2.2598 -2.2598 -2.2070 -2.2070 -2.0794 -2.0794 -2.0680 -2.0680 -1.9147 -1.9147 -1.6086 -1.6086 -1.4977 -1.4977 -1.4759 -1.4759 -1.3777 -1.3777 -1.2867 -1.2867 -1.1277 -1.1277 -1.0868 -1.0868 -1.0108 -1.0108 -0.9572 -0.9572 -0.9421 -0.9421 -0.8274 -0.8274 -0.7464 -0.7464 -0.6203 -0.6203 -0.5058 -0.5058 -0.2283 -0.2283 -0.0986 -0.0986 -0.0513 -0.0513 -0.0092 -0.0092 0.0242 0.0242 0.0662 0.0662 0.0978 0.0978 0.2088 0.2088 0.8002 0.8002 1.3751 1.3751 1.9794 1.9794 2.6569 2.6569 3.8616 3.8616 4.3476 4.3476 7.7359 7.7359 7.7557 7.7557 9.1664 9.1664 9.2694 9.2694 9.5736 9.5736 9.7428 9.7428 10.0045 10.0045 10.4002 10.4002 10.5552 10.5552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4250-0.3464 ( 14212 PWs) bands (ev): -23.2723 -23.2723 -23.2709 -23.2709 -21.5478 -21.5478 -21.5290 -21.5290 -21.0832 -21.0832 -21.0776 -21.0776 -21.0518 -21.0518 -21.0324 -21.0324 -20.2613 -20.2613 -20.2444 -20.2444 -20.1722 -20.1722 -20.1619 -20.1619 -12.2751 -12.2751 -11.7271 -11.7271 -9.6919 -9.6919 -9.0485 -9.0485 -8.3143 -8.3143 -8.2902 -8.2902 -5.0838 -5.0838 -5.0089 -5.0089 -4.8109 -4.8109 -4.7721 -4.7721 -4.7212 -4.7212 -4.6890 -4.6890 -3.2339 -3.2339 -2.9492 -2.9492 -2.8340 -2.8340 -2.8208 -2.8208 -2.7199 -2.7199 -2.6057 -2.6057 -2.4906 -2.4906 -2.3981 -2.3981 -2.1897 -2.1897 -2.0351 -2.0351 -1.9902 -1.9902 -1.8616 -1.8616 -1.7505 -1.7505 -1.5261 -1.5261 -1.4240 -1.4240 -1.2418 -1.2418 -1.2025 -1.2025 -1.1436 -1.1436 -1.0668 -1.0668 -1.0054 -1.0054 -0.9708 -0.9708 -0.9499 -0.9499 -0.8925 -0.8925 -0.7415 -0.7415 -0.6271 -0.6271 -0.4977 -0.4977 -0.2159 -0.2159 -0.0957 -0.0957 -0.0500 -0.0500 -0.0144 -0.0144 0.0052 0.0052 0.0712 0.0712 0.1370 0.1370 0.2238 0.2238 0.7822 0.7822 1.2185 1.2185 1.7806 1.7806 2.6446 2.6446 3.8334 3.8334 4.3456 4.3456 7.6655 7.6655 7.8647 7.8647 9.0535 9.0535 9.0961 9.0961 9.5276 9.5276 9.9432 9.9432 9.9513 9.9513 10.2525 10.2525 10.8741 10.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3592 ev ! total energy = -758.83340010 Ry Harris-Foulkes estimate = -758.83340010 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -534.85154870 Ry hartree contribution = 331.28546263 Ry xc contribution = -202.03459309 Ry ewald contribution = -353.23272093 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsxIF3x2.save init_run : 5.19s CPU 5.36s WALL ( 1 calls) electrons : 183.71s CPU 188.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 4.44s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 160.17s CPU 163.93s WALL ( 10 calls) sum_band : 21.76s CPU 22.44s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 1.62s CPU 2.27s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.49s WALL ( 399 calls) cegterg : 153.69s CPU 157.26s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.34s WALL ( 190 calls) addusdens : 1.22s CPU 1.74s WALL ( 10 calls) Called by *egterg: h_psi : 95.97s CPU 96.59s WALL ( 856 calls) s_psi : 9.14s CPU 9.13s WALL ( 856 calls) g_psi : 0.18s CPU 0.24s WALL ( 647 calls) cdiaghg : 30.37s CPU 30.75s WALL ( 837 calls) cegterg:over : 8.61s CPU 8.59s WALL ( 647 calls) cegterg:upda : 6.81s CPU 6.78s WALL ( 647 calls) cegterg:last : 2.56s CPU 2.57s WALL ( 190 calls) cdiaghg:chol : 1.96s CPU 1.95s WALL ( 837 calls) cdiaghg:inve : 1.58s CPU 1.57s WALL ( 837 calls) cdiaghg:para : 2.47s CPU 2.67s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 77.03s CPU 77.57s WALL ( 856 calls) h_psi:vnl : 18.34s CPU 18.40s WALL ( 856 calls) add_vuspsi : 8.54s CPU 8.58s WALL ( 856 calls) General routines calbec : 13.42s CPU 13.42s WALL ( 1046 calls) fft : 0.31s CPU 0.33s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 85.05s CPU 85.56s WALL ( 366796 calls) interpolate : 0.12s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 26.10s CPU 26.71s WALL ( 367205 calls) PWSCF : 3m15.89s CPU 3m31.05s WALL This run was terminated on: 11:16:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=