Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:11 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 134 96 26 7112 4261 620 Max 135 97 27 7117 4287 625 Sum 4841 3461 953 256107 154015 22381 bravais-lattice index = 14 lattice parameter (alat) = 19.6293 a.u. unit-cell volume = 2649.1608 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 57.0000 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)= 19.629340 celldm(2)= 0.493097 celldm(3)= 0.711785 celldm(4)= 0.063975 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.493097 0.000000 ) a(3) = ( 0.000000 0.045536 0.710327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.027997 -0.130007 ) b(3) = ( 0.000000 0.000000 1.407802 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Cl 7.00 35.45300 Cl( 1.00) Ir 17.00 192.21700 Ir( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0227682 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3551637 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0227682 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3551637 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 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 0.4692672), wk = 0.0555556 k( 3) = ( 0.0000000 0.5069992 -0.0325018), wk = 0.0555556 k( 4) = ( 0.0000000 0.5069992 0.4367654), wk = 0.0555556 k( 5) = ( 0.0000000 0.5069992 -0.5017690), wk = 0.0555556 k( 6) = ( 0.0000000 -1.0139984 0.0650037), wk = 0.0277778 k( 7) = ( 0.0000000 -1.0139984 0.5342709), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4692672), wk = 0.1111111 k( 10) = ( 0.3333333 0.5069992 -0.0325018), wk = 0.1111111 k( 11) = ( 0.3333333 0.5069992 0.4367654), wk = 0.1111111 k( 12) = ( 0.3333333 0.5069992 -0.5017690), wk = 0.1111111 k( 13) = ( 0.3333333 -1.0139984 0.0650037), wk = 0.0555556 k( 14) = ( 0.3333333 -1.0139984 0.5342709), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 256107 G-vectors FFT dimensions: ( 120, 60, 80) Smooth grid: 154015 G-vectors FFT dimensions: ( 96, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.43 Mb ( 1082, 208) NL pseudopotentials 4.19 Mb ( 541, 508) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.05 Mb ( 7113) G-vector shells 0.05 Mb ( 6948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.74 Mb ( 1082, 832) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 3.22 Mb ( 508, 2, 208) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 173.99964, renormalised to 174.00000 Starting wfc are 200 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 11.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 39.6 secs total energy = -1308.34368709 Ry Harris-Foulkes estimate = -1312.31016215 Ry estimated scf accuracy < 4.86727586 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.3 total cpu time spent up to now is 65.6 secs total energy = -1306.82488769 Ry Harris-Foulkes estimate = -1317.84310397 Ry estimated scf accuracy < 36.31329936 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.9 total cpu time spent up to now is 92.7 secs total energy = -1310.88180762 Ry Harris-Foulkes estimate = -1312.19951619 Ry estimated scf accuracy < 3.38323568 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs total energy = -1311.39554424 Ry Harris-Foulkes estimate = -1311.47406901 Ry estimated scf accuracy < 0.30958803 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.9 total cpu time spent up to now is 138.4 secs total energy = -1311.41713185 Ry Harris-Foulkes estimate = -1311.43969122 Ry estimated scf accuracy < 0.06236889 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 8.1 total cpu time spent up to now is 166.1 secs total energy = -1311.40657417 Ry Harris-Foulkes estimate = -1311.44257160 Ry estimated scf accuracy < 0.23732280 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 1.1 total cpu time spent up to now is 184.8 secs total energy = -1311.43194068 Ry Harris-Foulkes estimate = -1311.43509008 Ry estimated scf accuracy < 0.03246512 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 1.1 total cpu time spent up to now is 202.8 secs total energy = -1311.43185957 Ry Harris-Foulkes estimate = -1311.43284532 Ry estimated scf accuracy < 0.01052720 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 3.9 total cpu time spent up to now is 223.8 secs total energy = -1311.43185693 Ry Harris-Foulkes estimate = -1311.43217166 Ry estimated scf accuracy < 0.00232874 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 8.5 total cpu time spent up to now is 250.4 secs total energy = -1311.43200515 Ry Harris-Foulkes estimate = -1311.43200866 Ry estimated scf accuracy < 0.00001547 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 273.2 secs total energy = -1311.43200795 Ry Harris-Foulkes estimate = -1311.43200882 Ry estimated scf accuracy < 0.00000678 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 291.3 secs total energy = -1311.43200819 Ry Harris-Foulkes estimate = -1311.43200829 Ry estimated scf accuracy < 0.00000072 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 309.1 secs total energy = -1311.43200823 Ry Harris-Foulkes estimate = -1311.43200825 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.3 total cpu time spent up to now is 329.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19283 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5569 -20.5569 -20.5405 -20.5405 -20.1944 -20.1944 -20.1895 -20.1895 -20.1108 -20.1108 -20.0935 -20.0935 -19.8435 -19.8435 -19.8223 -19.8223 -19.6682 -19.6682 -19.6411 -19.6411 -19.5944 -19.5944 -19.5872 -19.5872 -15.3980 -15.3980 -15.3623 -15.3623 -15.0359 -15.0359 -14.9945 -14.9945 -10.6305 -10.6305 -10.5613 -10.5613 -10.2445 -10.2445 -10.1662 -10.1662 -4.6123 -4.6123 -4.5776 -4.5776 -4.5211 -4.5211 -4.4511 -4.4511 -4.0196 -4.0196 -3.9350 -3.9350 -3.6556 -3.6556 -3.6301 -3.6301 -3.5950 -3.5950 -3.3980 -3.3980 -3.3418 -3.3418 -3.3375 -3.3375 -3.2949 -3.2949 -3.2455 -3.2455 -2.9020 -2.9020 -2.8369 -2.8369 -2.2684 -2.2684 -2.2216 -2.2216 -2.1734 -2.1734 -2.1177 -2.1177 -1.8545 -1.8545 -1.8175 -1.8175 -1.7473 -1.7473 -1.6489 -1.6489 -1.5070 -1.5070 -1.3719 -1.3719 -1.1749 -1.1749 -1.1283 -1.1283 -0.9109 -0.9109 -0.9109 -0.9109 -0.7321 -0.7321 -0.7009 -0.7009 -0.6780 -0.6780 -0.6448 -0.6448 -0.5878 -0.5878 -0.5349 -0.5349 -0.4855 -0.4855 -0.4412 -0.4412 -0.2591 -0.2591 -0.2279 -0.2279 -0.2235 -0.2235 -0.1585 -0.1585 -0.1118 -0.1118 -0.0939 -0.0939 -0.0512 -0.0512 -0.0297 -0.0297 0.0196 0.0196 0.0403 0.0403 0.7053 0.7053 0.7914 0.7914 1.2287 1.2287 1.3393 1.3393 1.7597 1.7597 1.9616 1.9616 2.2027 2.2027 2.2753 2.2753 2.3786 2.3786 2.4123 2.4123 2.5291 2.5291 2.5800 2.5800 3.0039 3.0039 3.0387 3.0387 5.3108 5.3108 5.3170 5.3170 5.3836 5.3836 5.5131 5.5131 6.6310 6.6310 6.6506 6.6506 6.8121 6.8121 6.8236 6.8236 9.1811 9.1811 10.2718 10.2718 11.0471 11.0471 11.2596 11.2596 11.5676 11.5676 11.8196 11.8197 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 0.8456 0.8456 0.1152 0.1152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4693 ( 19265 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5519 -20.5519 -20.5436 -20.5436 -20.1924 -20.1924 -20.1899 -20.1899 -20.1078 -20.1078 -20.0991 -20.0991 -19.8382 -19.8382 -19.8277 -19.8277 -19.6617 -19.6617 -19.6481 -19.6481 -19.5931 -19.5931 -19.5894 -19.5894 -15.3884 -15.3884 -15.3706 -15.3706 -15.0266 -15.0266 -15.0059 -15.0059 -10.6131 -10.6131 -10.5785 -10.5785 -10.2207 -10.2207 -10.1815 -10.1815 -4.5893 -4.5893 -4.5754 -4.5754 -4.5306 -4.5306 -4.5077 -4.5077 -3.8765 -3.8765 -3.8361 -3.8361 -3.7846 -3.7846 -3.7322 -3.7322 -3.5551 -3.5551 -3.4529 -3.4529 -3.3565 -3.3565 -3.3427 -3.3427 -3.1908 -3.1908 -3.1481 -3.1481 -3.0041 -3.0041 -2.9814 -2.9814 -2.3578 -2.3578 -2.3193 -2.3193 -2.1119 -2.1119 -2.0930 -2.0930 -1.7861 -1.7861 -1.7456 -1.7456 -1.6416 -1.6416 -1.6337 -1.6337 -1.4496 -1.4496 -1.3023 -1.3023 -1.2199 -1.2199 -1.2009 -1.2009 -0.9472 -0.9472 -0.8755 -0.8755 -0.7283 -0.7283 -0.6929 -0.6929 -0.6657 -0.6657 -0.6380 -0.6380 -0.5832 -0.5832 -0.5790 -0.5790 -0.5293 -0.5293 -0.5099 -0.5099 -0.3095 -0.3095 -0.2896 -0.2896 -0.1854 -0.1854 -0.1548 -0.1548 -0.1366 -0.1366 -0.1209 -0.1209 -0.0302 -0.0302 -0.0247 -0.0247 0.0335 0.0335 0.0424 0.0424 0.7095 0.7095 0.7665 0.7665 1.4057 1.4057 1.4537 1.4537 1.7782 1.7782 1.8648 1.8648 2.2315 2.2315 2.2568 2.2568 2.3939 2.3939 2.4095 2.4095 2.5447 2.5447 2.5751 2.5751 2.9992 2.9992 3.0171 3.0171 5.2315 5.2315 5.2334 5.2334 5.5050 5.5050 5.5619 5.5619 6.5606 6.5606 6.5774 6.5774 6.7902 6.7902 6.7990 6.7990 9.6541 9.6541 10.4768 10.4768 11.0292 11.0292 11.3166 11.3167 11.4619 11.4619 11.6397 11.6397 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 0.6340 0.6340 0.1566 0.1566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5070-0.0325 ( 19253 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2069 -58.2069 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5173 -20.5173 -20.5004 -20.5004 -20.1862 -20.1862 -20.1825 -20.1825 -20.1111 -20.1111 -20.0943 -20.0943 -19.8535 -19.8535 -19.8364 -19.8364 -19.6672 -19.6672 -19.6511 -19.6511 -19.6309 -19.6309 -19.6190 -19.6190 -15.3884 -15.3884 -15.3507 -15.3507 -15.0348 -15.0348 -14.9904 -14.9904 -10.6798 -10.6798 -10.6045 -10.6045 -10.2581 -10.2581 -10.1733 -10.1733 -4.6029 -4.6029 -4.5873 -4.5873 -4.5404 -4.5404 -4.4606 -4.4606 -3.8884 -3.8884 -3.8451 -3.8451 -3.6682 -3.6682 -3.6479 -3.6479 -3.5587 -3.5587 -3.4343 -3.4343 -3.3774 -3.3774 -3.3288 -3.3288 -3.1359 -3.1359 -3.1205 -3.1205 -3.0256 -3.0256 -2.9768 -2.9768 -2.4687 -2.4687 -2.4159 -2.4159 -2.0589 -2.0589 -2.0079 -2.0079 -1.7858 -1.7858 -1.7396 -1.7396 -1.6451 -1.6451 -1.6093 -1.6093 -1.5327 -1.5327 -1.3640 -1.3640 -1.2007 -1.2007 -1.1223 -1.1223 -0.8974 -0.8974 -0.8119 -0.8119 -0.7307 -0.7307 -0.6890 -0.6890 -0.6667 -0.6667 -0.6524 -0.6524 -0.5988 -0.5988 -0.5609 -0.5609 -0.5465 -0.5465 -0.5239 -0.5239 -0.4647 -0.4647 -0.4504 -0.4504 -0.2983 -0.2983 -0.2309 -0.2309 -0.0748 -0.0748 -0.0612 -0.0612 -0.0440 -0.0440 -0.0286 -0.0286 0.0632 0.0632 0.1079 0.1079 0.6642 0.6642 0.7936 0.7936 1.4405 1.4405 1.5875 1.5875 1.7907 1.7907 2.0058 2.0058 2.2726 2.2726 2.3431 2.3431 2.4101 2.4101 2.4147 2.4147 2.4938 2.4938 2.5969 2.5969 3.0073 3.0073 3.0183 3.0183 5.1988 5.1988 5.2771 5.2771 5.4873 5.4873 5.5117 5.5117 6.5443 6.5443 6.6280 6.6280 6.7942 6.7942 6.8071 6.8071 9.7199 9.7199 10.6744 10.6744 11.1443 11.1443 11.2351 11.2351 11.3606 11.3606 11.7888 11.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 0.5070 0.4368 ( 19267 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5124 -20.5124 -20.5040 -20.5040 -20.1844 -20.1844 -20.1832 -20.1832 -20.1078 -20.1078 -20.1002 -20.1002 -19.8488 -19.8488 -19.8406 -19.8406 -19.6619 -19.6619 -19.6535 -19.6535 -19.6302 -19.6302 -19.6233 -19.6233 -15.3799 -15.3799 -15.3595 -15.3595 -15.0253 -15.0253 -15.0015 -15.0015 -10.6633 -10.6633 -10.6181 -10.6181 -10.2367 -10.2367 -10.1883 -10.1883 -4.5968 -4.5968 -4.5740 -4.5740 -4.5564 -4.5564 -4.5013 -4.5013 -3.7653 -3.7653 -3.7415 -3.7415 -3.6952 -3.6952 -3.6730 -3.6730 -3.5242 -3.5242 -3.4669 -3.4669 -3.4103 -3.4103 -3.3916 -3.3916 -3.2677 -3.2677 -3.2440 -3.2440 -2.9290 -2.9290 -2.8760 -2.8760 -2.4474 -2.4474 -2.3749 -2.3749 -2.0845 -2.0845 -2.0519 -2.0519 -1.8038 -1.8038 -1.7834 -1.7834 -1.6531 -1.6531 -1.6171 -1.6171 -1.4872 -1.4872 -1.4444 -1.4444 -1.2090 -1.2090 -1.0434 -1.0434 -0.9221 -0.9221 -0.8253 -0.8253 -0.7555 -0.7555 -0.7262 -0.7262 -0.6502 -0.6502 -0.6365 -0.6365 -0.5929 -0.5929 -0.5741 -0.5741 -0.5489 -0.5489 -0.5184 -0.5184 -0.4470 -0.4470 -0.4408 -0.4408 -0.2882 -0.2882 -0.1598 -0.1598 -0.1111 -0.1111 -0.0883 -0.0883 -0.0407 -0.0407 -0.0287 -0.0287 0.0774 0.0774 0.1209 0.1209 0.6731 0.6731 0.7587 0.7587 1.5581 1.5581 1.5978 1.5978 1.8630 1.8630 1.9008 1.9008 2.3155 2.3155 2.3306 2.3306 2.3899 2.3899 2.4440 2.4440 2.5399 2.5399 2.5801 2.5801 3.0073 3.0073 3.0223 3.0223 5.1139 5.1139 5.2583 5.2583 5.4981 5.4981 5.5913 5.5913 6.4886 6.4886 6.6072 6.6072 6.7803 6.7803 6.7888 6.7888 9.7729 9.7729 10.8395 10.8395 11.1959 11.1959 11.3133 11.3134 11.4219 11.4219 11.5855 11.5856 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 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1.0000 0.9996 0.9996 0.7126 0.7126 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5070-0.5018 ( 19263 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5124 -20.5124 -20.5039 -20.5039 -20.1850 -20.1850 -20.1823 -20.1823 -20.1085 -20.1085 -20.0994 -20.0994 -19.8492 -19.8492 -19.8404 -19.8404 -19.6623 -19.6623 -19.6534 -19.6534 -19.6298 -19.6298 -19.6238 -19.6238 -15.3787 -15.3787 -15.3614 -15.3614 -15.0234 -15.0234 -15.0029 -15.0029 -10.6525 -10.6525 -10.6222 -10.6222 -10.2333 -10.2333 -10.1968 -10.1968 -4.5991 -4.5991 -4.5721 -4.5721 -4.5235 -4.5235 -4.4880 -4.4880 -3.9790 -3.9790 -3.9212 -3.9212 -3.6446 -3.6446 -3.6264 -3.6264 -3.5273 -3.5273 -3.4312 -3.4312 -3.3596 -3.3596 -3.2954 -3.2954 -3.2649 -3.2649 -3.1969 -3.1969 -2.9032 -2.9032 -2.8689 -2.8689 -2.4427 -2.4427 -2.4192 -2.4192 -2.0568 -2.0568 -1.9907 -1.9907 -1.7321 -1.7321 -1.6870 -1.6870 -1.6206 -1.6206 -1.5723 -1.5723 -1.5284 -1.5284 -1.4493 -1.4493 -1.1936 -1.1936 -1.1481 -1.1481 -0.8960 -0.8960 -0.8827 -0.8827 -0.7555 -0.7555 -0.7249 -0.7249 -0.6825 -0.6825 -0.6756 -0.6756 -0.6266 -0.6266 -0.5644 -0.5644 -0.5529 -0.5529 -0.5113 -0.5113 -0.4738 -0.4738 -0.4385 -0.4385 -0.2946 -0.2946 -0.2332 -0.2332 -0.0913 -0.0913 -0.0715 -0.0715 -0.0613 -0.0613 -0.0371 -0.0371 0.0162 0.0162 0.1168 0.1168 0.7189 0.7189 0.7715 0.7715 1.5347 1.5347 1.6231 1.6231 1.8111 1.8111 1.9537 1.9537 2.3082 2.3082 2.3420 2.3420 2.3933 2.3933 2.4573 2.4573 2.5241 2.5241 2.5820 2.5820 3.0159 3.0159 3.0237 3.0237 5.2336 5.2336 5.2979 5.2979 5.3980 5.3980 5.4900 5.4900 6.6268 6.6268 6.6478 6.6478 6.7703 6.7703 6.7882 6.7882 10.2981 10.2981 10.3182 10.3182 11.0447 11.0447 11.1170 11.1170 11.4507 11.4507 11.6553 11.6553 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 0.9991 0.9991 0.8877 0.8877 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.0140 0.0650 ( 19236 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2069 -58.2069 -44.7197 -44.7197 -44.7197 -44.7197 -44.6434 -44.6434 -44.6434 -44.6434 -20.4756 -20.4756 -20.4580 -20.4580 -20.1693 -20.1693 -20.1684 -20.1684 -20.1099 -20.1099 -20.0947 -20.0947 -19.8766 -19.8766 -19.8655 -19.8655 -19.6880 -19.6880 -19.6754 -19.6754 -19.6510 -19.6510 -19.6251 -19.6251 -15.3787 -15.3787 -15.3388 -15.3388 -15.0337 -15.0337 -14.9865 -14.9865 -10.7273 -10.7273 -10.6461 -10.6461 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5.0986 5.2501 5.2501 5.5037 5.5037 5.6112 5.6112 6.4432 6.4432 6.6213 6.6213 6.7803 6.7803 6.7959 6.7959 10.5519 10.5519 11.0577 11.0577 11.0708 11.0708 11.1996 11.1997 11.6523 11.6524 11.7331 11.7336 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 0.9997 0.9997 0.9980 0.9980 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.0140 0.5343 ( 19247 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6434 -44.6434 -44.6434 -44.6434 -20.4707 -20.4707 -20.4619 -20.4619 -20.1686 -20.1686 -20.1681 -20.1681 -20.1075 -20.1075 -20.0999 -20.0999 -19.8735 -19.8735 -19.8679 -19.8679 -19.6846 -19.6846 -19.6780 -19.6780 -19.6453 -19.6453 -19.6320 -19.6320 -15.3700 -15.3700 -15.3501 -15.3501 -15.0222 -15.0222 -14.9986 -14.9986 -10.7009 -10.7009 -10.6602 -10.6602 -10.2508 -10.2508 -10.2051 -10.2051 -4.6087 -4.6087 -4.5860 -4.5860 -4.5571 -4.5571 -4.4790 -4.4790 -3.9315 -3.9315 -3.9225 -3.9225 -3.5968 -3.5968 -3.5757 -3.5757 -3.4584 -3.4584 -3.4261 -3.4261 -3.3679 -3.3679 -3.2448 -3.2448 -3.1207 -3.1207 -3.0564 -3.0564 -2.9217 -2.9217 -2.9073 -2.9073 -2.5295 -2.5295 -2.4824 -2.4824 -2.0883 -2.0883 -2.0371 -2.0371 -1.8119 -1.8119 -1.7625 -1.7625 -1.7183 -1.7183 -1.6317 -1.6317 -1.5266 -1.5266 -1.5039 -1.5039 -1.1418 -1.1418 -1.0954 -1.0954 -0.9264 -0.9264 -0.9014 -0.9014 -0.7843 -0.7843 -0.7742 -0.7742 -0.6776 -0.6776 -0.6576 -0.6576 -0.5770 -0.5770 -0.5675 -0.5675 -0.4951 -0.4951 -0.4591 -0.4591 -0.4487 -0.4487 -0.4321 -0.4321 -0.4128 -0.4128 -0.3467 -0.3467 -0.0836 -0.0836 -0.0520 -0.0520 -0.0126 -0.0126 -0.0057 -0.0057 0.0663 0.0663 0.0908 0.0908 0.6621 0.6621 0.7435 0.7435 1.6832 1.6832 1.7563 1.7563 1.9141 1.9141 2.0164 2.0164 2.3773 2.3773 2.3888 2.3888 2.4462 2.4462 2.4690 2.4690 2.5005 2.5005 2.5845 2.5845 3.0202 3.0202 3.0328 3.0328 5.1827 5.1827 5.2663 5.2663 5.4375 5.4375 5.4789 5.4789 6.5854 6.5854 6.6473 6.6473 6.7557 6.7557 6.7646 6.7646 10.3763 10.3763 10.6323 10.6323 11.3343 11.3343 11.3661 11.3662 11.5145 11.5145 11.5705 11.5705 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 0.9996 0.9996 0.9978 0.9978 0.9781 0.9781 0.0852 0.0852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 19255 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7196 -44.7196 -44.6433 -44.6433 -44.6433 -44.6433 -20.5528 -20.5528 -20.5446 -20.5446 -20.1929 -20.1929 -20.1904 -20.1904 -20.1074 -20.1074 -20.0987 -20.0987 -19.8377 -19.8377 -19.8271 -19.8271 -19.6609 -19.6609 -19.6473 -19.6473 -19.5930 -19.5930 -19.5893 -19.5893 -15.3894 -15.3894 -15.3717 -15.3717 -15.0251 -15.0251 -15.0044 -15.0044 -10.6156 -10.6156 -10.5815 -10.5815 -10.2219 -10.2219 -10.1833 -10.1833 -4.5939 -4.5939 -4.5712 -4.5712 -4.5155 -4.5155 -4.4755 -4.4755 -3.9997 -3.9997 -3.9564 -3.9564 -3.6476 -3.6476 -3.6304 -3.6304 -3.5788 -3.5788 -3.4896 -3.4896 -3.3073 -3.3073 -3.2970 -3.2970 -3.2591 -3.2591 -3.2342 -3.2342 -2.8868 -2.8868 -2.8529 -2.8529 -2.4432 -2.4432 -2.4369 -2.4369 -2.0886 -2.0886 -2.0579 -2.0579 -1.8090 -1.8090 -1.7588 -1.7588 -1.7266 -1.7266 -1.6537 -1.6537 -1.4872 -1.4872 -1.4181 -1.4181 -1.1407 -1.1407 -0.9978 -0.9978 -0.8334 -0.8334 -0.7936 -0.7936 -0.7181 -0.7181 -0.7039 -0.7039 -0.6840 -0.6840 -0.5911 -0.5911 -0.5793 -0.5793 -0.5529 -0.5529 -0.4860 -0.4860 -0.4465 -0.4465 -0.3376 -0.3376 -0.3090 -0.3090 -0.2042 -0.2042 -0.1789 -0.1789 -0.1057 -0.1057 -0.0976 -0.0976 -0.0869 -0.0869 -0.0815 -0.0815 -0.0226 -0.0226 -0.0052 -0.0052 0.7005 0.7005 0.7393 0.7393 1.2740 1.2740 1.3414 1.3414 1.7685 1.7685 1.8813 1.8813 2.2894 2.2894 2.3347 2.3347 2.3885 2.3885 2.4341 2.4341 2.4989 2.4989 2.5396 2.5396 3.0076 3.0076 3.0259 3.0259 5.3070 5.3070 5.3079 5.3079 5.4253 5.4253 5.4871 5.4871 6.6384 6.6384 6.6493 6.6493 6.8128 6.8128 6.8196 6.8196 9.4392 9.4392 10.0091 10.0091 11.0243 11.0243 11.2244 11.2244 11.7036 11.7037 11.7740 11.7741 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 0.9998 0.9998 0.9805 0.9805 0.7159 0.7159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4693 ( 19265 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5499 -20.5499 -20.5458 -20.5458 -20.1921 -20.1921 -20.1908 -20.1908 -20.1050 -20.1050 -20.1005 -20.1005 -19.8368 -19.8368 -19.8304 -19.8304 -19.6585 -19.6585 -19.6514 -19.6514 -19.5940 -19.5940 -19.5877 -19.5877 -15.3838 -15.3838 -15.3749 -15.3749 -15.0216 -15.0216 -15.0112 -15.0112 -10.6051 -10.6051 -10.5878 -10.5878 -10.2102 -10.2102 -10.1906 -10.1906 -4.6001 -4.6001 -4.5726 -4.5726 -4.5327 -4.5327 -4.4951 -4.4951 -3.8651 -3.8651 -3.8433 -3.8433 -3.7747 -3.7747 -3.7443 -3.7443 -3.5151 -3.5151 -3.4595 -3.4595 -3.3467 -3.3467 -3.3368 -3.3368 -3.1854 -3.1854 -3.1645 -3.1645 -2.9772 -2.9772 -2.9648 -2.9648 -2.5116 -2.5116 -2.5026 -2.5026 -2.0821 -2.0821 -2.0391 -2.0391 -1.7603 -1.7603 -1.7219 -1.7219 -1.6330 -1.6330 -1.6121 -1.6121 -1.4319 -1.4319 -1.3704 -1.3704 -1.1568 -1.1568 -1.1186 -1.1186 -0.8210 -0.8210 -0.7544 -0.7544 -0.7204 -0.7204 -0.6852 -0.6852 -0.6594 -0.6594 -0.6328 -0.6328 -0.5827 -0.5827 -0.5568 -0.5568 -0.5059 -0.5059 -0.4926 -0.4926 -0.3683 -0.3683 -0.3272 -0.3272 -0.2025 -0.2025 -0.1866 -0.1866 -0.1740 -0.1740 -0.1609 -0.1609 -0.0643 -0.0643 -0.0434 -0.0434 -0.0149 -0.0149 0.0027 0.0027 0.7001 0.7001 0.7274 0.7274 1.4098 1.4098 1.4418 1.4418 1.8021 1.8021 1.8581 1.8581 2.2986 2.2986 2.3258 2.3258 2.3968 2.3968 2.4247 2.4247 2.4988 2.4988 2.5294 2.5294 2.9970 2.9970 3.0067 3.0067 5.2303 5.2303 5.2339 5.2339 5.5208 5.5208 5.5493 5.5493 6.5562 6.5562 6.5688 6.5688 6.8010 6.8010 6.8093 6.8093 9.8910 9.8910 10.4037 10.4037 10.9043 10.9043 11.3058 11.3058 11.3816 11.3816 11.5193 11.5194 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 0.9807 0.9807 0.8427 0.8427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5070-0.0325 ( 19242 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5131 -20.5131 -20.5047 -20.5047 -20.1850 -20.1850 -20.1830 -20.1830 -20.1079 -20.1079 -20.0994 -20.0994 -19.8487 -19.8487 -19.8402 -19.8402 -19.6614 -19.6614 -19.6530 -19.6530 -19.6299 -19.6299 -19.6237 -19.6237 -15.3797 -15.3797 -15.3610 -15.3610 -15.0228 -15.0228 -15.0007 -15.0007 -10.6635 -10.6635 -10.6263 -10.6263 -10.2339 -10.2339 -10.1920 -10.1920 -4.5860 -4.5860 -4.5694 -4.5694 -4.5462 -4.5462 -4.4943 -4.4943 -3.8766 -3.8766 -3.8521 -3.8521 -3.6649 -3.6649 -3.6541 -3.6541 -3.5308 -3.5308 -3.4661 -3.4661 -3.3743 -3.3743 -3.3487 -3.3487 -3.1376 -3.1376 -3.1199 -3.1199 -2.9984 -2.9984 -2.9754 -2.9754 -2.5013 -2.5013 -2.3685 -2.3685 -2.0755 -2.0755 -1.9978 -1.9978 -1.7736 -1.7736 -1.7436 -1.7436 -1.6887 -1.6887 -1.6142 -1.6142 -1.4926 -1.4926 -1.4129 -1.4129 -1.1363 -1.1363 -1.0850 -1.0850 -0.9703 -0.9703 -0.7802 -0.7802 -0.7302 -0.7302 -0.6924 -0.6924 -0.6708 -0.6708 -0.6450 -0.6450 -0.6191 -0.6191 -0.6106 -0.6106 -0.5493 -0.5493 -0.5410 -0.5410 -0.4299 -0.4299 -0.4229 -0.4229 -0.3526 -0.3526 -0.1453 -0.1453 -0.0661 -0.0661 -0.0604 -0.0604 -0.0376 -0.0376 -0.0052 -0.0052 0.0304 0.0304 0.0642 0.0642 0.7022 0.7022 0.7678 0.7678 1.4749 1.4749 1.5481 1.5481 1.8420 1.8420 1.9493 1.9493 2.2656 2.2656 2.3445 2.3445 2.3948 2.3948 2.4142 2.4142 2.5255 2.5255 2.5854 2.5854 3.0083 3.0083 3.0229 3.0229 5.2169 5.2169 5.2558 5.2558 5.4971 5.4971 5.5098 5.5098 6.5661 6.5661 6.6093 6.6093 6.7913 6.7913 6.7993 6.7993 9.9414 9.9414 10.4463 10.4463 11.1353 11.1353 11.3194 11.3194 11.4262 11.4262 11.6280 11.6281 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 0.8768 0.8768 0.0800 0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5070 0.4368 ( 19252 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5103 -20.5103 -20.5061 -20.5061 -20.1845 -20.1845 -20.1837 -20.1837 -20.1054 -20.1054 -20.1014 -20.1014 -19.8480 -19.8480 -19.8424 -19.8424 -19.6624 -19.6624 -19.6534 -19.6534 -19.6325 -19.6325 -19.6201 -19.6201 -15.3750 -15.3750 -15.3648 -15.3648 -15.0192 -15.0192 -15.0073 -15.0073 -10.6528 -10.6528 -10.6304 -10.6304 -10.2237 -10.2237 -10.1996 -10.1996 -4.5988 -4.5988 -4.5769 -4.5769 -4.5473 -4.5473 -4.5127 -4.5127 -3.7594 -3.7594 -3.7389 -3.7389 -3.6925 -3.6925 -3.6787 -3.6787 -3.5016 -3.5016 -3.4727 -3.4727 -3.4148 -3.4148 -3.3896 -3.3896 -3.2723 -3.2723 -3.2420 -3.2420 -2.9105 -2.9105 -2.8840 -2.8840 -2.4742 -2.4742 -2.3312 -2.3312 -2.1225 -2.1225 -2.0490 -2.0490 -1.8193 -1.8193 -1.8032 -1.8032 -1.6715 -1.6715 -1.5916 -1.5916 -1.4942 -1.4942 -1.4740 -1.4740 -1.1633 -1.1633 -1.0542 -1.0542 -0.9626 -0.9626 -0.7574 -0.7574 -0.7382 -0.7382 -0.6774 -0.6774 -0.6549 -0.6549 -0.6333 -0.6333 -0.6134 -0.6134 -0.5794 -0.5794 -0.5580 -0.5580 -0.5168 -0.5168 -0.4628 -0.4628 -0.4360 -0.4360 -0.3130 -0.3130 -0.1315 -0.1315 -0.1006 -0.1006 -0.0898 -0.0898 -0.0330 -0.0330 0.0002 0.0002 0.0348 0.0348 0.0862 0.0862 0.7040 0.7040 0.7567 0.7567 1.5448 1.5448 1.5629 1.5629 1.8881 1.8881 1.9102 1.9102 2.3040 2.3040 2.3551 2.3551 2.4057 2.4057 2.4302 2.4302 2.5209 2.5209 2.5728 2.5728 3.0072 3.0072 3.0208 3.0208 5.1448 5.1448 5.2148 5.2148 5.5292 5.5292 5.5738 5.5738 6.5119 6.5119 6.5704 6.5704 6.7892 6.7892 6.7933 6.7933 10.0045 10.0045 10.5444 10.5444 11.2446 11.2446 11.3761 11.3762 11.4747 11.4747 11.5264 11.5264 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 0.9088 0.9088 0.1802 0.1802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5070-0.5018 ( 19240 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6433 -44.6433 -44.6433 -44.6433 -20.5103 -20.5103 -20.5061 -20.5061 -20.1846 -20.1846 -20.1833 -20.1833 -20.1056 -20.1056 -20.1009 -20.1009 -19.8482 -19.8482 -19.8424 -19.8424 -19.6626 -19.6626 -19.6535 -19.6535 -19.6327 -19.6327 -19.6202 -19.6202 -15.3745 -15.3745 -15.3658 -15.3658 -15.0181 -15.0181 -15.0079 -15.0079 -10.6453 -10.6453 -10.6302 -10.6302 -10.2238 -10.2238 -10.2056 -10.2056 -4.6007 -4.6007 -4.5814 -4.5814 -4.5186 -4.5186 -4.4881 -4.4881 -3.9626 -3.9626 -3.9319 -3.9319 -3.6456 -3.6456 -3.6230 -3.6230 -3.5138 -3.5138 -3.4568 -3.4568 -3.3357 -3.3357 -3.3028 -3.3028 -3.2421 -3.2421 -3.2137 -3.2137 -2.8946 -2.8946 -2.8749 -2.8749 -2.5010 -2.5010 -2.3541 -2.3541 -2.0518 -2.0518 -2.0106 -2.0106 -1.7444 -1.7444 -1.7059 -1.7059 -1.6385 -1.6385 -1.5821 -1.5821 -1.5058 -1.5058 -1.4591 -1.4591 -1.1554 -1.1554 -1.1194 -1.1194 -0.9850 -0.9850 -0.8126 -0.8126 -0.7789 -0.7789 -0.7460 -0.7460 -0.6922 -0.6922 -0.6658 -0.6658 -0.5874 -0.5874 -0.5717 -0.5717 -0.5345 -0.5345 -0.5101 -0.5101 -0.4882 -0.4882 -0.4550 -0.4550 -0.3199 -0.3199 -0.1108 -0.1108 -0.0880 -0.0880 -0.0811 -0.0811 -0.0620 -0.0620 -0.0515 -0.0515 0.0006 0.0006 0.0647 0.0647 0.7378 0.7378 0.7723 0.7723 1.5288 1.5288 1.5777 1.5777 1.8795 1.8795 1.9523 1.9523 2.3064 2.3064 2.3340 2.3340 2.3979 2.3979 2.4314 2.4314 2.5355 2.5355 2.5696 2.5696 3.0170 3.0170 3.0230 3.0230 5.2458 5.2458 5.2760 5.2760 5.4263 5.4263 5.4704 5.4704 6.6249 6.6249 6.6377 6.6377 6.7775 6.7775 6.7935 6.7935 10.3898 10.3898 10.5631 10.5631 10.8074 10.8074 11.0487 11.0487 11.5038 11.5039 11.5900 11.5905 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 0.7739 0.7739 0.2177 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.0140 0.0650 ( 19272 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6434 -44.6434 -44.6434 -44.6434 -20.4713 -20.4713 -20.4624 -20.4624 -20.1687 -20.1687 -20.1682 -20.1682 -20.1072 -20.1072 -20.0996 -20.0996 -19.8733 -19.8733 -19.8678 -19.8678 -19.6843 -19.6843 -19.6777 -19.6777 -19.6453 -19.6453 -19.6319 -19.6319 -15.3699 -15.3699 -15.3501 -15.3501 -15.0206 -15.0206 -14.9971 -14.9971 -10.7096 -10.7096 -10.6695 -10.6695 -10.2471 -10.2471 -10.2019 -10.2019 -4.6102 -4.6102 -4.5893 -4.5893 -4.5819 -4.5819 -4.5155 -4.5155 -3.6619 -3.6619 -3.6334 -3.6334 -3.5844 -3.5844 -3.5771 -3.5771 -3.5399 -3.5399 -3.5267 -3.5267 -3.4628 -3.4628 -3.4280 -3.4280 -3.2744 -3.2744 -3.2397 -3.2397 -2.8157 -2.8157 -2.8016 -2.8016 -2.5020 -2.5020 -2.4565 -2.4565 -2.0725 -2.0725 -2.0224 -2.0224 -1.8053 -1.8053 -1.7564 -1.7564 -1.6313 -1.6313 -1.6159 -1.6159 -1.4691 -1.4691 -1.4309 -1.4309 -1.1975 -1.1975 -1.1464 -1.1464 -1.0321 -1.0321 -1.0042 -1.0042 -0.8166 -0.8166 -0.7976 -0.7976 -0.7803 -0.7803 -0.7332 -0.7332 -0.5913 -0.5913 -0.5421 -0.5421 -0.5240 -0.5240 -0.5054 -0.5054 -0.4430 -0.4430 -0.4219 -0.4219 -0.2089 -0.2089 -0.2062 -0.2062 -0.0555 -0.0555 -0.0306 -0.0306 0.0031 0.0031 0.0319 0.0319 0.0918 0.0918 0.0944 0.0944 0.6800 0.6800 0.7678 0.7678 1.6939 1.6939 1.7506 1.7506 1.9426 1.9426 2.0198 2.0198 2.2429 2.2429 2.2526 2.2526 2.4072 2.4072 2.4205 2.4205 2.5564 2.5564 2.6093 2.6093 3.0189 3.0189 3.0307 3.0307 5.1302 5.1302 5.2033 5.2033 5.5400 5.5400 5.5910 5.5910 6.4885 6.4885 6.5786 6.5786 6.7760 6.7760 6.7846 6.7846 10.6846 10.6846 10.9260 10.9260 11.1600 11.1600 11.2837 11.2837 11.4986 11.4986 11.6817 11.6826 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 0.4242 0.4242 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.0140 0.5343 ( 19226 PWs) bands (ev): -91.3983 -91.3983 -91.3983 -91.3983 -58.2070 -58.2070 -58.2070 -58.2070 -44.7197 -44.7197 -44.7197 -44.7197 -44.6434 -44.6434 -44.6433 -44.6433 -20.4686 -20.4686 -20.4642 -20.4642 -20.1689 -20.1689 -20.1683 -20.1683 -20.1050 -20.1050 -20.1010 -20.1010 -19.8735 -19.8735 -19.8684 -19.8684 -19.6855 -19.6855 -19.6796 -19.6796 -19.6430 -19.6430 -19.6317 -19.6317 -15.3655 -15.3655 -15.3555 -15.3555 -15.0158 -15.0158 -15.0040 -15.0040 -10.6913 -10.6913 -10.6710 -10.6710 -10.2388 -10.2388 -10.2160 -10.2160 -4.6134 -4.6134 -4.5997 -4.5997 -4.5359 -4.5359 -4.4983 -4.4983 -3.9291 -3.9291 -3.9177 -3.9177 -3.5931 -3.5931 -3.5781 -3.5781 -3.4603 -3.4603 -3.4292 -3.4292 -3.3445 -3.3445 -3.2816 -3.2816 -3.1179 -3.1179 -3.0849 -3.0849 -2.9224 -2.9224 -2.9027 -2.9027 -2.3918 -2.3918 -2.3653 -2.3653 -2.1109 -2.1109 -2.0414 -2.0414 -1.8522 -1.8522 -1.8122 -1.8122 -1.6859 -1.6859 -1.6383 -1.6383 -1.5611 -1.5611 -1.5379 -1.5379 -1.1274 -1.1274 -1.0739 -1.0739 -1.0177 -1.0177 -0.9807 -0.9807 -0.9086 -0.9086 -0.8914 -0.8914 -0.7284 -0.7284 -0.7014 -0.7014 -0.5932 -0.5932 -0.5688 -0.5688 -0.4709 -0.4709 -0.4539 -0.4539 -0.4386 -0.4386 -0.4310 -0.4310 -0.1940 -0.1940 -0.1579 -0.1579 -0.0612 -0.0612 -0.0478 -0.0478 -0.0133 -0.0133 -0.0048 -0.0048 0.0521 0.0521 0.0674 0.0674 0.7339 0.7339 0.7781 0.7781 1.6546 1.6546 1.6904 1.6904 1.9774 1.9774 2.0186 2.0186 2.3144 2.3144 2.3446 2.3446 2.4197 2.4197 2.4323 2.4323 2.5706 2.5706 2.5993 2.5993 3.0265 3.0265 3.0376 3.0376 5.2013 5.2013 5.2425 5.2425 5.4490 5.4490 5.4698 5.4698 6.5934 6.5934 6.6242 6.6242 6.7588 6.7588 6.7705 6.7705 10.4685 10.4685 10.6069 10.6069 11.3984 11.3987 11.4750 11.4751 11.5187 11.5189 11.6620 11.6625 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 0.9999 0.9999 0.9999 0.9999 0.2059 0.2059 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5522 ev ! total energy = -1311.43200824 Ry Harris-Foulkes estimate = -1311.43200824 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -881.22516181 Ry hartree contribution = 509.80688213 Ry xc contribution = -276.61785351 Ry ewald contribution = -663.39447488 Ry smearing contrib. (-TS) = -0.00140017 Ry convergence has been achieved in 14 iterations Writing output data file IrxCl2F3x2.save init_run : 13.50s CPU 8.65s WALL ( 1 calls) electrons : 436.30s CPU 317.82s WALL ( 1 calls) Called by init_run: wfcinit : 10.50s CPU 6.53s WALL ( 1 calls) potinit : 0.40s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 334.94s CPU 263.75s WALL ( 14 calls) sum_band : 87.46s CPU 46.22s WALL ( 14 calls) v_of_rho : 0.63s CPU 0.34s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.60s CPU 0.33s WALL ( 15 calls) newd : 12.64s CPU 7.02s WALL ( 15 calls) mix_rho : 0.95s CPU 0.56s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.38s CPU 1.21s WALL ( 406 calls) cegterg : 307.58s CPU 249.46s WALL ( 196 calls) Called by sum_band: sum_band:bec : 9.73s CPU 4.90s WALL ( 196 calls) addusdens : 6.59s CPU 4.37s WALL ( 14 calls) Called by *egterg: h_psi : 186.30s CPU 128.59s WALL ( 910 calls) s_psi : 24.00s CPU 23.99s WALL ( 910 calls) g_psi : 0.47s CPU 0.48s WALL ( 700 calls) cdiaghg : 53.28s CPU 54.11s WALL ( 896 calls) cegterg:over : 15.64s CPU 15.48s WALL ( 700 calls) cegterg:upda : 12.91s CPU 12.98s WALL ( 700 calls) cegterg:last : 5.77s CPU 5.75s WALL ( 196 calls) cdiaghg:chol : 3.31s CPU 3.49s WALL ( 896 calls) cdiaghg:inve : 2.76s CPU 2.77s WALL ( 896 calls) cdiaghg:para : 4.90s CPU 5.00s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 132.36s CPU 81.46s WALL ( 910 calls) h_psi:vnl : 52.19s CPU 45.85s WALL ( 910 calls) add_vuspsi : 23.16s CPU 22.13s WALL ( 910 calls) General routines calbec : 54.50s CPU 36.72s WALL ( 1106 calls) fft : 1.56s CPU 0.82s WALL ( 449 calls) ffts : 0.30s CPU 0.17s WALL ( 116 calls) fftw : 156.09s CPU 91.78s WALL ( 455052 calls) interpolate : 0.56s CPU 0.30s WALL ( 116 calls) Parallel routines fft_scatter : 66.78s CPU 43.18s WALL ( 455617 calls) PWSCF : 7m39.53s CPU 5m41.95s WALL This run was terminated on: 19:27:53 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=