Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 117 31 5406 5406 754 Max 118 118 32 5410 5410 758 Sum 8445 8445 2275 389357 389357 54429 bravais-lattice index = 14 lattice parameter (alat) = 18.2903 a.u. unit-cell volume = 4029.2640 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.290297 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.560022 celldm(5)= -0.560022 celldm(6)= 0.120044 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.120044 0.992769 0.000000 ) a(3) = ( -0.560022 -0.496384 0.663308 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.120919 0.753797 ) b(2) = ( 0.000000 1.007284 0.753797 ) b(3) = ( 0.000000 0.000000 1.507595 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Co 17.00 58.93320 Co( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5600221 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4963843 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5600221 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4963843 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 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 0.3768986), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7537973), wk = 0.0277778 k( 4) = ( 0.0000000 0.3357614 0.2512658), wk = 0.0555556 k( 5) = ( 0.0000000 0.3357614 0.6281644), wk = 0.0555556 k( 6) = ( 0.0000000 0.3357614 -0.5025315), wk = 0.0555556 k( 7) = ( 0.0000000 0.3357614 -0.1256329), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0403062 0.2512658), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0403062 0.6281644), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0403062 -0.5025315), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0403062 -0.1256329), wk = 0.0555556 k( 12) = ( 0.3333333 0.2954552 0.5025315), wk = 0.0555556 k( 13) = ( 0.3333333 0.2954552 0.8794301), wk = 0.0555556 k( 14) = ( 0.3333333 0.2954552 -0.2512658), wk = 0.0555556 k( 15) = ( 0.3333333 0.2954552 0.1256329), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3760675 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3760675 0.3768986), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3760675 -0.7537973), 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 = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 389357 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.99 Mb ( 1376, 190) NL pseudopotentials 8.19 Mb ( 688, 780) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5408) G-vector shells 0.02 Mb ( 2576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.96 Mb ( 1376, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 4.52 Mb ( 780, 2, 190) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 157.77022, renormalised to 158.00000 Starting wfc are 180 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 29.1 secs per-process dynamical memory: 208.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 96.1 secs total energy = -1145.76793268 Ry Harris-Foulkes estimate = -1146.95229416 Ry estimated scf accuracy < 1.59801266 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.9 total cpu time spent up to now is 167.1 secs total energy = -1143.95365768 Ry Harris-Foulkes estimate = -1148.82124858 Ry estimated scf accuracy < 22.31096142 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.8 total cpu time spent up to now is 230.0 secs total energy = -1146.46491012 Ry Harris-Foulkes estimate = -1146.74268032 Ry estimated scf accuracy < 0.92131043 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 2.1 total cpu time spent up to now is 277.6 secs total energy = -1146.52656869 Ry Harris-Foulkes estimate = -1146.61165865 Ry estimated scf accuracy < 0.40632839 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 2.5 total cpu time spent up to now is 325.5 secs total energy = -1146.51870464 Ry Harris-Foulkes estimate = -1146.54956717 Ry estimated scf accuracy < 0.20897413 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.5 total cpu time spent up to now is 376.3 secs total energy = -1146.51332793 Ry Harris-Foulkes estimate = -1146.55181828 Ry estimated scf accuracy < 0.35087225 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 1.1 total cpu time spent up to now is 422.6 secs total energy = -1146.50855688 Ry Harris-Foulkes estimate = -1146.52743603 Ry estimated scf accuracy < 0.08312112 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 8.1 total cpu time spent up to now is 482.0 secs total energy = -1146.51899110 Ry Harris-Foulkes estimate = -1146.52349945 Ry estimated scf accuracy < 0.13020899 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.3 total cpu time spent up to now is 528.5 secs total energy = -1146.50862936 Ry Harris-Foulkes estimate = -1146.52056982 Ry estimated scf accuracy < 0.09333903 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 574.4 secs total energy = -1146.51539097 Ry Harris-Foulkes estimate = -1146.51645651 Ry estimated scf accuracy < 0.02556480 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.62E-05, avg # of iterations = 4.9 total cpu time spent up to now is 626.3 secs total energy = -1146.51537438 Ry Harris-Foulkes estimate = -1146.51580090 Ry estimated scf accuracy < 0.00736893 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 7.3 total cpu time spent up to now is 684.0 secs total energy = -1146.51542513 Ry Harris-Foulkes estimate = -1146.51552217 Ry estimated scf accuracy < 0.00183605 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.4 total cpu time spent up to now is 733.8 secs total energy = -1146.51545050 Ry Harris-Foulkes estimate = -1146.51547025 Ry estimated scf accuracy < 0.00021390 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.2 total cpu time spent up to now is 781.6 secs total energy = -1146.51546517 Ry Harris-Foulkes estimate = -1146.51546636 Ry estimated scf accuracy < 0.00002142 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 834.5 secs total energy = -1146.51546726 Ry Harris-Foulkes estimate = -1146.51546770 Ry estimated scf accuracy < 0.00000573 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.3 total cpu time spent up to now is 882.4 secs total energy = -1146.51546763 Ry Harris-Foulkes estimate = -1146.51546766 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 958.2 secs total energy = -1146.51546777 Ry Harris-Foulkes estimate = -1146.51546779 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1007.7 secs total energy = -1146.51546778 Ry Harris-Foulkes estimate = -1146.51546778 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1058.5 secs total energy = -1146.51546776 Ry Harris-Foulkes estimate = -1146.51546781 Ry estimated scf accuracy < 0.00000076 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48579 PWs) bands (ev): -87.3390 -87.3390 -87.3386 -87.3386 -53.0342 -53.0342 -53.0341 -53.0341 -51.3370 -51.3370 -51.3370 -51.3370 -51.2620 -51.2620 -51.2619 -51.2619 -15.2373 -15.2373 -15.2251 -15.2251 -15.1605 -15.1605 -15.1168 -15.1168 -15.0943 -15.0943 -15.0943 -15.0943 -10.7330 -10.7330 -10.6998 -10.6998 -10.5585 -10.5585 -10.5276 -10.5276 -10.5264 -10.5264 -10.5138 -10.5138 -10.4799 -10.4799 -10.4790 -10.4790 -9.2281 -9.2281 -9.1579 -9.1579 -4.0425 -4.0425 -4.0229 -4.0229 -4.0167 -4.0167 -4.0089 -4.0089 -3.9571 -3.9571 -3.8329 -3.8329 -2.8072 -2.8072 -2.7270 -2.7270 -2.7264 -2.7264 -2.7106 -2.7106 -2.6141 -2.6141 -2.6088 -2.6088 -2.5755 -2.5755 -2.5139 -2.5139 -2.4338 -2.4338 -2.4160 -2.4160 -2.3664 -2.3664 -2.3192 -2.3192 -0.2675 -0.2675 -0.2649 -0.2649 0.3096 0.3096 0.4301 0.4301 0.4335 0.4335 0.4595 0.4595 0.4753 0.4753 0.4993 0.4993 0.6888 0.6888 0.7128 0.7128 0.9402 0.9402 1.0035 1.0035 1.0915 1.0915 1.0924 1.0924 1.0969 1.0969 1.0975 1.0975 1.1850 1.1850 1.3643 1.3643 1.5920 1.5920 1.6382 1.6382 1.6469 1.6469 1.8082 1.8082 1.8563 1.8563 1.8956 1.8956 2.3020 2.3020 2.3824 2.3824 2.4002 2.4002 2.6771 2.6771 2.7646 2.7646 2.7804 2.7804 3.7014 3.7014 3.8303 3.8303 3.8335 3.8335 3.8496 3.8496 4.1701 4.1701 4.1974 4.1974 4.2084 4.2084 4.2093 4.2093 4.2458 4.2458 4.2645 4.2645 7.7720 7.7720 9.0423 9.0423 9.0685 9.0685 9.1069 9.1069 9.1474 9.1474 9.3668 9.3668 9.3691 9.3691 9.3876 9.3876 9.7135 9.7135 9.7767 9.7768 9.8651 9.8651 10.0678 10.0678 10.0800 10.0801 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 0.9326 0.9326 0.6516 0.6516 0.4533 0.4533 0.4381 0.4381 0.0505 0.0505 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3769 ( 48663 PWs) bands (ev): -87.3391 -87.3391 -87.3389 -87.3389 -53.0343 -53.0343 -53.0342 -53.0342 -51.3371 -51.3371 -51.3370 -51.3370 -51.2620 -51.2620 -51.2620 -51.2620 -15.2331 -15.2331 -15.2260 -15.2260 -15.1521 -15.1521 -15.1303 -15.1303 -15.0955 -15.0955 -15.0916 -15.0916 -10.7363 -10.7363 -10.7273 -10.7273 -10.5500 -10.5500 -10.5222 -10.5222 -10.5211 -10.5211 -10.4901 -10.4901 -10.4895 -10.4895 -10.4799 -10.4799 -9.2124 -9.2124 -9.1713 -9.1713 -4.0906 -4.0906 -4.0247 -4.0247 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10.0350 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 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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 0.0000 0.0000 k = 0.0000 0.3358 0.6282 ( 48687 PWs) bands (ev): -87.3391 -87.3391 -87.3390 -87.3390 -53.0343 -53.0343 -53.0342 -53.0342 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2282 -15.2282 -15.2281 -15.2281 -15.1470 -15.1470 -15.1379 -15.1379 -15.0944 -15.0944 -15.0932 -15.0932 -10.7497 -10.7497 -10.7378 -10.7378 -10.5347 -10.5347 -10.5327 -10.5327 -10.5099 -10.5099 -10.4971 -10.4971 -10.4792 -10.4792 -10.4735 -10.4735 -9.1936 -9.1936 -9.1890 -9.1890 -4.0837 -4.0837 -4.0619 -4.0619 -3.9909 -3.9909 -3.9730 -3.9730 -3.8945 -3.8945 -3.8691 -3.8691 -2.8197 -2.8197 -2.7901 -2.7901 -2.6935 -2.6935 -2.6609 -2.6609 -2.6024 -2.6024 -2.5697 -2.5697 -2.5531 -2.5531 -2.5128 -2.5128 -2.4754 -2.4754 -2.4496 -2.4496 -2.4080 -2.4080 -2.3698 -2.3698 -0.3243 -0.3243 -0.2971 -0.2971 0.4168 0.4168 0.4259 0.4259 0.4518 0.4518 0.4603 0.4603 0.4844 0.4844 0.5026 0.5026 0.8299 0.8299 0.8486 0.8486 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1.6318 1.6667 1.6667 1.6926 1.6926 1.8141 1.8141 1.8569 1.8569 2.4184 2.4184 2.4513 2.4513 2.4896 2.4896 2.5977 2.5977 2.6648 2.6648 2.6750 2.6750 3.7787 3.7787 3.7947 3.7947 3.8426 3.8426 3.8491 3.8491 4.1778 4.1778 4.1875 4.1875 4.1968 4.1968 4.2054 4.2054 4.2377 4.2377 4.2395 4.2395 8.8066 8.8066 8.8515 8.8515 9.0322 9.0322 9.0599 9.0599 9.2171 9.2171 9.3612 9.3612 9.4415 9.4415 9.5088 9.5088 9.6331 9.6331 9.6872 9.6873 9.8032 9.8032 9.9305 9.9305 10.0241 10.0242 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 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2.7431 2.7431 3.7331 3.7331 3.8267 3.8267 3.8353 3.8353 3.8437 3.8437 4.1810 4.1810 4.1848 4.1848 4.2011 4.2011 4.2077 4.2077 4.2402 4.2402 4.2457 4.2457 8.2311 8.2311 8.9222 8.9222 9.0166 9.0166 9.1609 9.1609 9.2467 9.2467 9.3690 9.3690 9.4534 9.4534 9.5112 9.5112 9.6547 9.6547 9.7700 9.7700 9.8357 9.8357 9.9877 9.9877 10.1299 10.1299 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 0.8616 0.8616 0.8252 0.8252 0.5863 0.5863 0.4661 0.4661 0.0745 0.0745 0.0508 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0403 0.2513 ( 48659 PWs) bands (ev): -87.3390 -87.3390 -87.3390 -87.3390 -53.0342 -53.0342 -53.0342 -53.0342 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2619 -51.2619 -15.2320 -15.2320 -15.2264 -15.2264 -15.1534 -15.1534 -15.1319 -15.1319 -15.0928 -15.0928 -15.0920 -15.0920 -10.7417 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4.2396 4.2428 4.2428 8.3716 8.3716 8.9391 8.9391 8.9848 8.9848 9.1395 9.1395 9.3051 9.3051 9.3328 9.3328 9.4109 9.4109 9.4923 9.4923 9.6168 9.6168 9.7403 9.7403 9.8295 9.8295 10.0507 10.0508 10.1475 10.1476 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 0.8612 0.8612 0.8324 0.8324 0.5683 0.5683 0.4813 0.4813 0.0773 0.0773 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0403 0.6282 ( 48687 PWs) bands (ev): -87.3391 -87.3391 -87.3390 -87.3390 -53.0343 -53.0343 -53.0342 -53.0342 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2282 -15.2282 -15.2281 -15.2281 -15.1470 -15.1470 -15.1379 -15.1379 -15.0944 -15.0944 -15.0932 -15.0932 -10.7497 -10.7497 -10.7378 -10.7378 -10.5347 -10.5347 -10.5327 -10.5327 -10.5099 -10.5099 -10.4971 -10.4971 -10.4792 -10.4792 -10.4735 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9.5533 9.6053 9.6053 9.7140 9.7140 9.7688 9.7688 9.9325 9.9326 9.9668 9.9669 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 0.9093 0.9093 0.7848 0.7848 0.7103 0.7103 0.5069 0.5069 0.0928 0.0928 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0403-0.5025 ( 48683 PWs) bands (ev): -87.3391 -87.3391 -87.3390 -87.3390 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2292 -15.2292 -15.2276 -15.2276 -15.1434 -15.1434 -15.1427 -15.1427 -15.0931 -15.0931 -15.0927 -15.0927 -10.7441 -10.7441 -10.7387 -10.7387 -10.5409 -10.5409 -10.5346 -10.5346 -10.5003 -10.5003 -10.4979 -10.4979 -10.4797 -10.4797 -10.4787 -10.4787 -9.1945 -9.1945 -9.1885 -9.1885 -4.0799 -4.0799 -4.0558 -4.0558 -3.9925 -3.9925 -3.9832 -3.9832 -3.8832 -3.8832 -3.8785 -3.8785 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1.0000 1.0000 1.0000 0.8876 0.8876 0.7943 0.7943 0.6612 0.6612 0.5089 0.5089 0.0881 0.0881 0.0779 0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0403-0.1256 ( 48686 PWs) bands (ev): -87.3391 -87.3391 -87.3390 -87.3390 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2331 -15.2331 -15.2260 -15.2260 -15.1567 -15.1567 -15.1266 -15.1266 -15.0940 -15.0940 -15.0921 -15.0921 -10.7431 -10.7431 -10.7210 -10.7210 -10.5499 -10.5499 -10.5313 -10.5313 -10.5153 -10.5153 -10.4957 -10.4957 -10.4825 -10.4825 -10.4772 -10.4772 -9.2151 -9.2151 -9.1695 -9.1695 -4.0652 -4.0652 -4.0402 -4.0402 -4.0070 -4.0070 -3.9851 -3.9851 -3.9341 -3.9341 -3.8462 -3.8462 -2.8232 -2.8232 -2.7548 -2.7548 -2.7029 -2.7029 -2.6657 -2.6657 -2.6090 -2.6090 -2.5842 -2.5842 -2.5669 -2.5669 -2.5279 -2.5279 -2.4646 -2.4646 -2.4299 -2.4299 -2.3956 -2.3956 -2.3415 -2.3415 -0.2987 -0.2987 -0.2799 -0.2799 0.3817 0.3817 0.4116 0.4116 0.4326 0.4326 0.4520 0.4520 0.4811 0.4811 0.4959 0.4959 0.7616 0.7616 0.7962 0.7962 0.9543 0.9543 0.9873 0.9873 1.0311 1.0311 1.0844 1.0844 1.1124 1.1124 1.1565 1.1565 1.2117 1.2117 1.2936 1.2936 1.5876 1.5876 1.6368 1.6368 1.6888 1.6888 1.7376 1.7376 1.8109 1.8109 1.8772 1.8772 2.3644 2.3644 2.4490 2.4490 2.4879 2.4879 2.5931 2.5931 2.6709 2.6709 2.7431 2.7431 3.7331 3.7331 3.8267 3.8267 3.8353 3.8353 3.8437 3.8437 4.1810 4.1810 4.1848 4.1848 4.2011 4.2011 4.2077 4.2077 4.2402 4.2402 4.2457 4.2457 8.2311 8.2311 8.9222 8.9222 9.0166 9.0166 9.1609 9.1609 9.2467 9.2467 9.3690 9.3690 9.4534 9.4534 9.5112 9.5112 9.6547 9.6547 9.7700 9.7700 9.8357 9.8357 9.9876 9.9877 10.1298 10.1299 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 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0.4663 0.4856 0.4856 0.5033 0.5033 0.8284 0.8284 0.8712 0.8712 0.9348 0.9348 0.9878 0.9878 1.0084 1.0084 1.0788 1.0788 1.1309 1.1309 1.1974 1.1974 1.2263 1.2263 1.2541 1.2541 1.5138 1.5138 1.6321 1.6321 1.6392 1.6392 1.6644 1.6644 1.8050 1.8050 1.9284 1.9284 2.3615 2.3615 2.4245 2.4245 2.4853 2.4853 2.5938 2.5938 2.6651 2.6651 2.7693 2.7693 3.7812 3.7812 3.7941 3.7941 3.8454 3.8454 3.8514 3.8514 4.1733 4.1733 4.1881 4.1881 4.1924 4.1924 4.2058 4.2058 4.2368 4.2368 4.2435 4.2435 8.8350 8.8350 8.9558 8.9558 9.0283 9.0283 9.1380 9.1380 9.1790 9.1790 9.4177 9.4177 9.4595 9.4595 9.4696 9.4696 9.6336 9.6336 9.7479 9.7479 9.7833 9.7834 9.9218 9.9218 9.9666 9.9666 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 0.9166 0.9166 0.7865 0.7865 0.7290 0.7290 0.5020 0.5020 0.0932 0.0932 0.0594 0.0594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2955 0.8794 ( 48653 PWs) bands (ev): -87.3390 -87.3390 -87.3389 -87.3389 -53.0343 -53.0343 -53.0342 -53.0342 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2619 -51.2619 -15.2284 -15.2284 -15.2276 -15.2276 -15.1427 -15.1427 -15.1394 -15.1394 -15.0955 -15.0955 -15.0953 -15.0953 -10.7486 -10.7486 -10.7417 -10.7417 -10.5276 -10.5276 -10.5252 -10.5252 -10.5151 -10.5151 -10.5075 -10.5075 -10.4777 -10.4777 -10.4714 -10.4714 -9.1919 -9.1919 -9.1897 -9.1897 -4.0959 -4.0959 -4.0671 -4.0671 -3.9845 -3.9845 -3.9645 -3.9645 -3.8863 -3.8863 -3.8724 -3.8724 -2.8207 -2.8207 -2.7942 -2.7942 -2.7136 -2.7136 -2.6652 -2.6652 -2.6011 -2.6011 -2.5634 -2.5634 -2.5400 -2.5400 -2.5157 -2.5157 -2.4835 -2.4835 -2.4565 -2.4565 -2.3860 -2.3860 -2.3677 -2.3677 -0.3315 -0.3315 -0.3020 -0.3020 0.4246 0.4246 0.4364 0.4364 0.4568 0.4568 0.4639 0.4639 0.4855 0.4855 0.4957 0.4957 0.8626 0.8626 0.8755 0.8755 0.9072 0.9072 0.9674 0.9674 1.0381 1.0381 1.0790 1.0790 1.1365 1.1365 1.1832 1.1832 1.2423 1.2423 1.2507 1.2507 1.5218 1.5218 1.5557 1.5557 1.6287 1.6287 1.6575 1.6575 1.8694 1.8694 1.9324 1.9324 2.3556 2.3556 2.3712 2.3712 2.4618 2.4618 2.5949 2.5949 2.7270 2.7270 2.7672 2.7672 3.7838 3.7838 3.7930 3.7930 3.8463 3.8463 3.8584 3.8584 4.1741 4.1741 4.1834 4.1834 4.1950 4.1950 4.2061 4.2061 4.2411 4.2411 4.2420 4.2420 8.8739 8.8739 8.9888 8.9888 9.0675 9.0675 9.0787 9.0787 9.1748 9.1748 9.4009 9.4009 9.5307 9.5307 9.5363 9.5363 9.5913 9.5913 9.7043 9.7044 9.7473 9.7474 9.7983 9.7985 9.9009 9.9017 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 0.9117 0.9117 0.8395 0.8395 0.6896 0.6896 0.4957 0.4957 0.0701 0.0701 0.0655 0.0655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2955-0.2513 ( 48695 PWs) bands (ev): -87.3391 -87.3391 -87.3391 -87.3391 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2300 -15.2300 -15.2264 -15.2264 -15.1607 -15.1607 -15.1246 -15.1246 -15.0948 -15.0948 -15.0921 -15.0921 -10.7601 -10.7601 -10.7259 -10.7259 -10.5397 -10.5397 -10.5314 -10.5314 -10.5245 -10.5245 -10.4829 -10.4829 -10.4780 -10.4780 -10.4712 -10.4712 -9.2108 -9.2108 -9.1735 -9.1735 -4.0578 -4.0578 -4.0451 -4.0451 -4.0058 -4.0058 -3.9816 -3.9816 -3.9436 -3.9436 -3.8488 -3.8488 -2.8288 -2.8288 -2.7419 -2.7419 -2.6956 -2.6956 -2.6395 -2.6395 -2.6228 -2.6228 -2.6008 -2.6008 -2.5709 -2.5709 -2.5399 -2.5399 -2.4684 -2.4684 -2.4318 -2.4318 -2.4051 -2.4051 -2.3341 -2.3341 -0.3515 -0.3515 -0.3117 -0.3117 0.4134 0.4134 0.4340 0.4340 0.4527 0.4527 0.4734 0.4734 0.4884 0.4884 0.5120 0.5120 0.7880 0.7880 0.8497 0.8497 0.9369 0.9369 0.9607 0.9607 1.0355 1.0355 1.0821 1.0821 1.1281 1.1281 1.2093 1.2093 1.2566 1.2566 1.2767 1.2767 1.5005 1.5005 1.6212 1.6212 1.6460 1.6460 1.6621 1.6621 1.8220 1.8220 1.9141 1.9141 2.3647 2.3647 2.4486 2.4486 2.4839 2.4839 2.6111 2.6111 2.6738 2.6738 2.7774 2.7774 3.7476 3.7476 3.8174 3.8174 3.8343 3.8343 3.8442 3.8442 4.1662 4.1662 4.1870 4.1870 4.1969 4.1969 4.2090 4.2090 4.2226 4.2226 4.2511 4.2511 8.6127 8.6127 8.8465 8.8465 8.8954 8.8954 9.3027 9.3027 9.4052 9.4052 9.4577 9.4577 9.4992 9.4992 9.5430 9.5430 9.7369 9.7369 9.7519 9.7519 9.8637 9.8637 10.0090 10.0090 10.0543 10.0543 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 0.9488 0.9488 0.8000 0.8000 0.6598 0.6598 0.4428 0.4428 0.2260 0.2260 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2955 0.1256 ( 48732 PWs) bands (ev): -87.3392 -87.3392 -87.3391 -87.3391 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2307 -15.2307 -15.2259 -15.2259 -15.1646 -15.1646 -15.1192 -15.1192 -15.0946 -15.0946 -15.0935 -15.0935 -10.7631 -10.7631 -10.7214 -10.7214 -10.5387 -10.5387 -10.5331 -10.5331 -10.5296 -10.5296 -10.4832 -10.4832 -10.4734 -10.4734 -10.4710 -10.4710 -9.2163 -9.2163 -9.1685 -9.1685 -4.0444 -4.0444 -4.0308 -4.0308 -4.0109 -4.0109 -3.9995 -3.9995 -3.9577 -3.9577 -3.8440 -3.8440 -2.8263 -2.8263 -2.7200 -2.7200 -2.7045 -2.7045 -2.6675 -2.6675 -2.6120 -2.6120 -2.5976 -2.5976 -2.5802 -2.5802 -2.5561 -2.5561 -2.4627 -2.4627 -2.4258 -2.4258 -2.3852 -2.3852 -2.3263 -2.3263 -0.3667 -0.3667 -0.3220 -0.3220 0.4189 0.4189 0.4399 0.4399 0.4561 0.4561 0.4822 0.4822 0.4905 0.4905 0.5104 0.5104 0.7761 0.7761 0.8397 0.8397 0.9159 0.9159 0.9435 0.9435 1.0667 1.0667 1.0812 1.0812 1.1481 1.1481 1.2118 1.2118 1.2655 1.2655 1.2955 1.2955 1.4926 1.4926 1.5503 1.5503 1.6458 1.6458 1.6645 1.6645 1.8718 1.8718 1.9113 1.9113 2.3537 2.3537 2.4367 2.4367 2.4520 2.4520 2.6154 2.6154 2.7424 2.7424 2.7843 2.7843 3.7342 3.7342 3.8246 3.8246 3.8286 3.8286 3.8439 3.8439 4.1627 4.1627 4.1845 4.1845 4.1955 4.1955 4.2136 4.2136 4.2165 4.2165 4.2553 4.2553 8.5201 8.5201 8.8231 8.8232 8.8381 8.8381 9.3168 9.3168 9.3549 9.3549 9.5922 9.5922 9.6415 9.6415 9.7006 9.7006 9.7207 9.7207 9.7878 9.7878 9.9496 9.9497 9.9678 9.9678 10.0397 10.0399 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 0.9598 0.9598 0.8283 0.8283 0.6814 0.6814 0.3613 0.3613 0.3139 0.3139 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3761-0.0000 ( 48692 PWs) bands (ev): -87.3391 -87.3391 -87.3391 -87.3391 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2311 -15.2311 -15.2264 -15.2264 -15.1470 -15.1470 -15.1355 -15.1355 -15.0961 -15.0961 -15.0927 -15.0927 -10.7389 -10.7389 -10.7385 -10.7385 -10.5423 -10.5423 -10.5199 -10.5199 -10.5195 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9.2138 9.2741 9.2741 9.3814 9.3814 9.4370 9.4370 9.4611 9.4611 9.5140 9.5140 9.8284 9.8284 9.8411 9.8411 9.8552 9.8552 9.9468 9.9468 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 0.9254 0.9254 0.8151 0.8151 0.6535 0.6535 0.5092 0.5092 0.0606 0.0606 0.0515 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3761 0.3769 ( 48698 PWs) bands (ev): -87.3391 -87.3391 -87.3391 -87.3391 -53.0343 -53.0343 -53.0343 -53.0343 -51.3371 -51.3371 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2289 -15.2289 -15.2273 -15.2273 -15.1506 -15.1506 -15.1374 -15.1374 -15.0928 -15.0928 -15.0917 -15.0917 -10.7540 -10.7540 -10.7336 -10.7336 -10.5432 -10.5432 -10.5312 -10.5312 -10.5101 -10.5101 -10.4875 -10.4875 -10.4782 -10.4782 -10.4763 -10.4763 -9.1929 -9.1929 -9.1905 -9.1905 -4.0811 -4.0811 -4.0370 -4.0370 -4.0045 -4.0045 -3.9856 -3.9856 -3.8969 -3.8969 -3.8709 -3.8709 -2.8241 -2.8241 -2.7841 -2.7841 -2.6760 -2.6760 -2.6415 -2.6415 -2.6132 -2.6132 -2.5689 -2.5689 -2.5506 -2.5506 -2.5105 -2.5105 -2.5050 -2.5050 -2.4327 -2.4327 -2.4132 -2.4132 -2.3842 -2.3842 -0.3257 -0.3257 -0.2942 -0.2942 0.4146 0.4146 0.4178 0.4178 0.4446 0.4446 0.4573 0.4573 0.4799 0.4799 0.5209 0.5209 0.8200 0.8200 0.8442 0.8442 0.9676 0.9676 0.9989 0.9989 1.0234 1.0234 1.0624 1.0624 1.1121 1.1121 1.1662 1.1662 1.2026 1.2026 1.2773 1.2773 1.5909 1.5909 1.6292 1.6292 1.6747 1.6747 1.7066 1.7066 1.7583 1.7583 1.8638 1.8638 2.3708 2.3708 2.4582 2.4582 2.5589 2.5589 2.5741 2.5741 2.6708 2.6708 2.6997 2.6997 3.7809 3.7809 3.7934 3.7934 3.8411 3.8411 3.8449 3.8449 4.1650 4.1650 4.1881 4.1881 4.1967 4.1967 4.2101 4.2101 4.2310 4.2310 4.2440 4.2440 8.7567 8.7567 8.8754 8.8754 9.0002 9.0002 9.1441 9.1441 9.1757 9.1757 9.4310 9.4310 9.5160 9.5160 9.5416 9.5416 9.7401 9.7401 9.7707 9.7707 9.8300 9.8300 9.9956 9.9956 10.0825 10.0826 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 0.9529 0.9529 0.7869 0.7869 0.6626 0.6626 0.4232 0.4232 0.1362 0.1362 0.0574 0.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3761-0.7538 ( 48742 PWs) bands (ev): -87.3394 -87.3394 -87.3390 -87.3390 -53.0343 -53.0343 -53.0342 -53.0342 -51.3372 -51.3372 -51.3371 -51.3371 -51.2620 -51.2620 -51.2620 -51.2620 -15.2282 -15.2282 -15.2267 -15.2267 -15.1622 -15.1622 -15.1246 -15.1246 -15.0947 -15.0947 -15.0922 -15.0922 -10.7677 -10.7677 -10.7293 -10.7293 -10.5339 -10.5339 -10.5306 -10.5306 -10.5296 -10.5296 -10.4776 -10.4776 -10.4750 -10.4750 -10.4688 -10.4688 -9.2076 -9.2076 -9.1764 -9.1764 -4.0605 -4.0605 -4.0445 -4.0445 -4.0025 -4.0025 -3.9803 -3.9803 -3.9454 -3.9454 -3.8518 -3.8518 -2.8305 -2.8305 -2.7401 -2.7401 -2.6920 -2.6920 -2.6475 -2.6475 -2.6136 -2.6136 -2.6009 -2.6009 -2.5772 -2.5772 -2.5235 -2.5235 -2.4809 -2.4809 -2.4297 -2.4297 -2.4176 -2.4176 -2.3349 -2.3349 -0.3713 -0.3713 -0.3267 -0.3267 0.4259 0.4259 0.4414 0.4414 0.4598 0.4598 0.4764 0.4764 0.4915 0.4915 0.5350 0.5350 0.7977 0.7977 0.8778 0.8778 0.9290 0.9290 0.9596 0.9596 1.0298 1.0298 1.0853 1.0853 1.1361 1.1361 1.2341 1.2341 1.2659 1.2659 1.2856 1.2856 1.4689 1.4689 1.5827 1.5827 1.6162 1.6162 1.6514 1.6514 1.8258 1.8258 1.9223 1.9223 2.3614 2.3614 2.3889 2.3889 2.4882 2.4882 2.6623 2.6623 2.7060 2.7060 2.7826 2.7826 3.7598 3.7598 3.8109 3.8109 3.8318 3.8318 3.8448 3.8448 4.1459 4.1459 4.1828 4.1828 4.2037 4.2037 4.2104 4.2104 4.2186 4.2186 4.2535 4.2535 8.7222 8.7222 8.8804 8.8804 9.0596 9.0596 9.3590 9.3590 9.3895 9.3895 9.4121 9.4121 9.4934 9.4934 9.5403 9.5403 9.6123 9.6123 9.7601 9.7601 9.8219 9.8219 10.0640 10.0640 10.0758 10.0758 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 0.9879 0.9879 0.8449 0.8449 0.5397 0.5397 0.4179 0.4179 0.2824 0.2824 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2059 ev ! total energy = -1146.51546778 Ry Harris-Foulkes estimate = -1146.51546778 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -744.55595558 Ry hartree contribution = 425.36338752 Ry xc contribution = -204.45536214 Ry ewald contribution = -622.86224170 Ry smearing contrib. (-TS) = -0.00529587 Ry convergence has been achieved in 20 iterations Writing output data file Cs3CoCl5.save init_run : 17.22s CPU 17.72s WALL ( 1 calls) electrons : 1067.86s CPU 1078.53s WALL ( 1 calls) Called by init_run: wfcinit : 16.01s CPU 16.38s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 910.67s CPU 918.44s WALL ( 20 calls) sum_band : 142.18s CPU 143.94s WALL ( 20 calls) v_of_rho : 0.47s CPU 0.49s WALL ( 21 calls) v_h : 0.03s CPU 0.04s WALL ( 21 calls) v_xc : 0.44s CPU 0.45s WALL ( 21 calls) newd : 14.68s CPU 15.78s WALL ( 21 calls) mix_rho : 0.34s CPU 0.36s WALL ( 20 calls) Called by c_bands: init_us_2 : 4.32s CPU 4.39s WALL ( 738 calls) cegterg : 826.76s CPU 834.32s WALL ( 360 calls) Called by sum_band: sum_band:bec : 5.04s CPU 5.01s WALL ( 360 calls) addusdens : 1.25s CPU 2.27s WALL ( 20 calls) Called by *egterg: h_psi : 615.71s CPU 619.85s WALL ( 1601 calls) s_psi : 55.92s CPU 55.92s WALL ( 1601 calls) g_psi : 1.03s CPU 1.10s WALL ( 1223 calls) cdiaghg : 72.40s CPU 72.51s WALL ( 1583 calls) cegterg:over : 33.58s CPU 33.60s WALL ( 1223 calls) cegterg:upda : 29.31s CPU 29.31s WALL ( 1223 calls) cegterg:last : 12.63s CPU 12.67s WALL ( 360 calls) cdiaghg:chol : 3.63s CPU 3.62s WALL ( 1583 calls) cdiaghg:inve : 2.84s CPU 2.89s WALL ( 1583 calls) cdiaghg:para : 5.79s CPU 5.79s WALL ( 3166 calls) Called by h_psi: h_psi:vloc : 483.43s CPU 487.29s WALL ( 1601 calls) h_psi:vnl : 129.99s CPU 130.26s WALL ( 1601 calls) add_vuspsi : 69.52s CPU 69.79s WALL ( 1601 calls) General routines calbec : 85.82s CPU 85.82s WALL ( 1961 calls) fft : 0.68s CPU 0.82s WALL ( 395 calls) fftw : 559.48s CPU 564.04s WALL ( 768272 calls) Parallel routines fft_scatter : 232.88s CPU 235.53s WALL ( 768667 calls) PWSCF : 18m32.37s CPU 18m58.40s WALL This run was terminated on: 9:48: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=