Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:57 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 123 123 33 5751 5751 801 Max 124 124 34 5754 5754 804 Sum 8871 8871 2381 414157 414157 57793 bravais-lattice index = 14 lattice parameter (alat) = 18.7490 a.u. unit-cell volume = 4284.5733 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 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)= 18.749022 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.569146 celldm(5)= -0.569146 celldm(6)= 0.138293 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.138293 0.990391 0.000000 ) a(3) = ( -0.569146 -0.495196 0.656394 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.139635 0.761737 ) b(2) = ( 0.000000 1.009702 0.761737 ) b(3) = ( 0.000000 0.000000 1.523474 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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. # 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 Mn 15.00 54.93800 Mn( 1.00) Cl 7.00 35.45300 Cl( 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 =( 0.4308536 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4951957 ) ( 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 =( 0.4308536 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4951957 ) ( 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 0.3808686), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7617372), wk = 0.0277778 k( 4) = ( 0.0000000 0.3365673 0.2539124), wk = 0.0555556 k( 5) = ( 0.0000000 0.3365673 0.6347810), wk = 0.0555556 k( 6) = ( 0.0000000 0.3365673 -0.5078248), wk = 0.0555556 k( 7) = ( 0.0000000 0.3365673 -0.1269562), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0465449 0.2539124), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0465449 0.6347810), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0465449 -0.5078248), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0465449 -0.1269562), wk = 0.0555556 k( 12) = ( 0.3333333 0.2900224 0.5078248), wk = 0.0555556 k( 13) = ( 0.3333333 0.2900224 0.8886934), wk = 0.0555556 k( 14) = ( 0.3333333 0.2900224 -0.2539124), wk = 0.0555556 k( 15) = ( 0.3333333 0.2900224 0.1269562), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3831121 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3831121 0.3808686), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3831121 -0.7617372), 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: 414157 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.11 Mb ( 1464, 184) NL pseudopotentials 8.71 Mb ( 732, 780) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5754) G-vector shells 0.02 Mb ( 2716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.44 Mb ( 1464, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 4.38 Mb ( 780, 2, 184) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 153.76976, renormalised to 154.00000 Starting wfc are 180 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 25.7 secs per-process dynamical memory: 214.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.93E-04, avg # of iterations = 2.6 total cpu time spent up to now is 138.3 secs total energy = -993.51184357 Ry Harris-Foulkes estimate = -994.56958626 Ry estimated scf accuracy < 1.56047919 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.8 total cpu time spent up to now is 213.0 secs total energy = -989.14010421 Ry Harris-Foulkes estimate = -996.20455025 Ry estimated scf accuracy < 49.95817747 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 276.3 secs total energy = -994.12115892 Ry Harris-Foulkes estimate = -994.33203577 Ry estimated scf accuracy < 0.87399120 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 326.4 secs total energy = -994.16111307 Ry Harris-Foulkes estimate = -994.20474083 Ry estimated scf accuracy < 0.37452117 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.4 total cpu time spent up to now is 374.5 secs total energy = -994.14613551 Ry Harris-Foulkes estimate = -994.17653644 Ry estimated scf accuracy < 0.29611133 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.1 total cpu time spent up to now is 422.7 secs total energy = -994.13052485 Ry Harris-Foulkes estimate = -994.15132168 Ry estimated scf accuracy < 0.17168245 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 473.3 secs total energy = -994.12333867 Ry Harris-Foulkes estimate = -994.13590539 Ry estimated scf accuracy < 0.11653215 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-05, avg # of iterations = 3.7 total cpu time spent up to now is 524.8 secs total energy = -994.12292397 Ry Harris-Foulkes estimate = -994.12600271 Ry estimated scf accuracy < 0.05949871 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 4.5 total cpu time spent up to now is 577.5 secs total energy = -994.10683248 Ry Harris-Foulkes estimate = -994.12327708 Ry estimated scf accuracy < 0.04882613 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 6.6 total cpu time spent up to now is 639.3 secs total energy = -994.11089066 Ry Harris-Foulkes estimate = -994.11141386 Ry estimated scf accuracy < 0.00497154 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.23E-06, avg # of iterations = 7.6 total cpu time spent up to now is 699.2 secs total energy = -994.10988216 Ry Harris-Foulkes estimate = -994.11126048 Ry estimated scf accuracy < 0.00488652 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 6.1 total cpu time spent up to now is 759.5 secs total energy = -994.11048003 Ry Harris-Foulkes estimate = -994.11048663 Ry estimated scf accuracy < 0.00002780 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.1 total cpu time spent up to now is 841.5 secs total energy = -994.11050364 Ry Harris-Foulkes estimate = -994.11050780 Ry estimated scf accuracy < 0.00001712 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 891.5 secs total energy = -994.11050537 Ry Harris-Foulkes estimate = -994.11050633 Ry estimated scf accuracy < 0.00000857 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 939.0 secs total energy = -994.11050590 Ry Harris-Foulkes estimate = -994.11050594 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.1 total cpu time spent up to now is 1004.2 secs total energy = -994.11050594 Ry Harris-Foulkes estimate = -994.11050595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1063.7 secs total energy = -994.11050594 Ry Harris-Foulkes estimate = -994.11050595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1111.6 secs total energy = -994.11050595 Ry Harris-Foulkes estimate = -994.11050595 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1159.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 51765 PWs) bands (ev): -73.9059 -73.9059 -73.9053 -73.9053 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5593 -42.5593 -42.4435 -42.4435 -42.4435 -42.4435 -15.8311 -15.8311 -15.8267 -15.8267 -15.6832 -15.6832 -15.6430 -15.6430 -15.6287 -15.6287 -15.6286 -15.6286 -11.0670 -11.0670 -11.0372 -11.0372 -10.9412 -10.9412 -10.9084 -10.9084 -10.9062 -10.9062 -10.9052 -10.9052 -10.8704 -10.8704 -10.8697 -10.8697 -9.5685 -9.5685 -9.5112 -9.5112 -4.6100 -4.6100 -4.5837 -4.5837 -4.5186 -4.5186 -4.5173 -4.5173 -4.4703 -4.4703 -4.3658 -4.3658 -3.2836 -3.2836 -3.2179 -3.2179 -3.2172 -3.2172 -3.1923 -3.1923 -3.1551 -3.1551 -3.1359 -3.1359 -3.1303 -3.1303 -3.0864 -3.0864 -2.9557 -2.9557 -2.9503 -2.9503 -2.8936 -2.8936 -2.8509 -2.8509 -0.4737 -0.4737 -0.4616 -0.4616 0.0402 0.0402 0.1644 0.1644 0.1747 0.1747 0.1988 0.1988 0.2331 0.2331 0.2596 0.2596 0.3965 0.3965 0.4573 0.4573 0.6848 0.6848 0.7163 0.7163 0.7703 0.7703 0.7786 0.7786 0.7897 0.7897 0.7940 0.7940 0.8683 0.8683 1.0378 1.0378 1.1568 1.1568 1.2000 1.2000 1.2049 1.2049 1.3134 1.3134 1.3842 1.3842 1.4190 1.4190 1.9508 1.9508 2.0383 2.0383 2.0654 2.0654 2.2640 2.2640 2.3635 2.3635 2.3892 2.3892 4.4209 4.4209 4.4962 4.4962 4.5701 4.5701 4.5707 4.5707 4.8341 4.8341 4.8438 4.8438 4.8475 4.8475 4.9024 4.9024 4.9161 4.9161 4.9252 4.9252 7.0736 7.0736 8.5533 8.5533 8.5939 8.5939 8.6104 8.6105 8.6623 8.6623 8.6638 8.6638 8.9157 8.9158 8.9170 8.9170 9.2502 9.2502 9.2552 9.4502 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 0.6457 0.6457 0.4717 0.4717 0.4054 0.4054 0.0119 0.0119 0.0044 0.0044 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3809 ( 51781 PWs) bands (ev): -73.9057 -73.9057 -73.9057 -73.9057 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8299 -15.8299 -15.8273 -15.8273 -15.6742 -15.6742 -15.6542 -15.6542 -15.6296 -15.6296 -15.6262 -15.6262 -11.0691 -11.0691 -11.0593 -11.0593 -10.9327 -10.9327 -10.9114 -10.9114 -10.9022 -10.9022 -10.8800 -10.8800 -10.8794 -10.8794 -10.8704 -10.8704 -9.5553 -9.5553 -9.5229 -9.5229 -4.6225 -4.6225 -4.5842 -4.5842 -4.5289 -4.5289 -4.5110 -4.5110 -4.4320 -4.4320 -4.3812 -4.3812 -3.2932 -3.2932 -3.2374 -3.2374 -3.2329 -3.2329 -3.1636 -3.1636 -3.1581 -3.1581 -3.1149 -3.1149 -3.1056 -3.1056 -3.0325 -3.0325 -2.9884 -2.9884 -2.9795 -2.9795 -2.9275 -2.9275 -2.8718 -2.8718 -0.4879 -0.4879 -0.4755 -0.4755 0.1141 0.1141 0.1526 0.1526 0.1740 0.1740 0.1952 0.1952 0.2334 0.2334 0.2491 0.2491 0.4800 0.4800 0.5411 0.5411 0.6738 0.6738 0.6867 0.6867 0.7236 0.7236 0.7701 0.7701 0.7931 0.7931 0.8501 0.8501 0.8679 0.8679 0.9682 0.9682 1.1341 1.1341 1.1776 1.1776 1.2577 1.2577 1.2853 1.2853 1.3577 1.3577 1.4048 1.4048 1.9759 1.9759 2.0621 2.0621 2.1668 2.1668 2.1905 2.1905 2.2740 2.2740 2.3674 2.3674 4.4319 4.4319 4.4889 4.4889 4.5706 4.5706 4.5784 4.5784 4.8347 4.8347 4.8416 4.8416 4.8726 4.8726 4.8906 4.8906 4.9159 4.9159 4.9266 4.9266 7.5410 7.5410 8.3778 8.3778 8.5332 8.5332 8.6740 8.6740 8.7062 8.7062 8.8046 8.8046 8.9154 8.9154 8.9502 8.9502 8.9846 8.9846 9.3256 9.3256 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 0.6359 0.6359 0.5130 0.5130 0.0969 0.0969 0.0278 0.0278 0.0044 0.0044 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7617 ( 51708 PWs) bands (ev): -73.9050 -73.9050 -73.9049 -73.9049 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5594 -42.5594 -42.4435 -42.4435 -42.4435 -42.4435 -15.8287 -15.8287 -15.8278 -15.8278 -15.6625 -15.6625 -15.6621 -15.6621 -15.6305 -15.6305 -15.6299 -15.6299 -11.0772 -11.0772 -11.0723 -11.0723 -10.9097 -10.9097 -10.9068 -10.9068 -10.9061 -10.9061 -10.8987 -10.8987 -10.8707 -10.8707 -10.8623 -10.8623 -9.5419 -9.5419 -9.5346 -9.5346 -4.6352 -4.6352 -4.5848 -4.5848 -4.5341 -4.5341 -4.5011 -4.5011 -4.4039 -4.4039 -4.3971 -4.3971 -3.3004 -3.3004 -3.2547 -3.2547 -3.2311 -3.2311 -3.1867 -3.1867 -3.1142 -3.1142 -3.1033 -3.1033 -3.0619 -3.0619 -3.0568 -3.0568 -3.0401 -3.0401 -2.9911 -2.9911 -2.8938 -2.8938 -2.8930 -2.8930 -0.5410 -0.5410 -0.4928 -0.4928 0.1754 0.1754 0.1779 0.1779 0.2012 0.2012 0.2332 0.2332 0.2440 0.2440 0.2595 0.2595 0.5475 0.5475 0.5495 0.5495 0.6485 0.6485 0.6522 0.6522 0.7559 0.7559 0.7996 0.7996 0.8263 0.8263 0.8454 0.8454 0.8834 0.8834 0.9318 0.9318 1.0897 1.0897 1.1035 1.1035 1.1583 1.1583 1.2055 1.2055 1.4013 1.4013 1.4777 1.4777 1.9780 1.9780 1.9962 1.9962 2.0691 2.0691 2.2556 2.2556 2.3546 2.3546 2.3750 2.3750 4.4475 4.4475 4.4802 4.4802 4.5706 4.5706 4.5874 4.5874 4.8387 4.8387 4.8405 4.8405 4.8680 4.8680 4.9038 4.9038 4.9303 4.9303 4.9384 4.9384 8.3503 8.3503 8.3834 8.3834 8.4148 8.4148 8.4914 8.4914 8.8626 8.8626 8.9157 8.9157 8.9275 8.9275 8.9969 8.9969 9.0125 9.0125 9.0168 9.0172 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 0.5651 0.5651 0.5323 0.5323 0.1311 0.1311 0.0107 0.0107 0.0015 0.0015 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 0.2539 ( 51767 PWs) bands (ev): -73.9056 -73.9056 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8296 -15.8296 -15.8274 -15.8274 -15.6750 -15.6750 -15.6557 -15.6557 -15.6273 -15.6273 -15.6264 -15.6264 -11.0731 -11.0731 -11.0602 -11.0602 -10.9314 -10.9314 -10.9170 -10.9170 -10.8903 -10.8903 -10.8863 -10.8863 -10.8749 -10.8749 -10.8710 -10.8710 -9.5536 -9.5536 -9.5249 -9.5249 -4.6100 -4.6100 -4.5920 -4.5920 -4.5348 -4.5348 -4.5061 -4.5061 -4.4354 -4.4354 -4.3827 -4.3827 -3.2890 -3.2890 -3.2487 -3.2487 -3.1962 -3.1962 -3.1802 -3.1802 -3.1569 -3.1569 -3.1281 -3.1281 -3.0893 -3.0893 -3.0481 -3.0481 -2.9954 -2.9954 -2.9616 -2.9616 -2.9301 -2.9301 -2.8844 -2.8844 -0.4984 -0.4984 -0.4821 -0.4821 0.1270 0.1270 0.1565 0.1565 0.1721 0.1721 0.2002 0.2002 0.2454 0.2454 0.2604 0.2604 0.4952 0.4952 0.5323 0.5323 0.6762 0.6762 0.7009 0.7009 0.7173 0.7173 0.7528 0.7528 0.7962 0.7962 0.8203 0.8203 0.8819 0.8819 0.9358 0.9358 1.1776 1.1776 1.2008 1.2008 1.2505 1.2505 1.2729 1.2729 1.3429 1.3429 1.3769 1.3769 2.0354 2.0354 2.1190 2.1190 2.1296 2.1296 2.1963 2.1963 2.2727 2.2727 2.2969 2.2969 4.4406 4.4406 4.4798 4.4798 4.5728 4.5728 4.5765 4.5765 4.8383 4.8383 4.8615 4.8615 4.8722 4.8722 4.8918 4.8918 4.9085 4.9085 4.9265 4.9265 7.6408 7.6408 8.4488 8.4488 8.4994 8.4994 8.6168 8.6168 8.6632 8.6632 8.8345 8.8345 8.8779 8.8779 9.0037 9.0037 9.0932 9.0932 9.1819 9.1819 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 0.5720 0.5720 0.1952 0.1952 0.0995 0.0995 0.0255 0.0255 0.0076 0.0076 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 0.6348 ( 51759 PWs) bands (ev): -73.9057 -73.9057 -73.9052 -73.9052 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8283 -15.8283 -15.8282 -15.8282 -15.6680 -15.6680 -15.6605 -15.6605 -15.6288 -15.6288 -15.6275 -15.6275 -11.0782 -11.0782 -11.0694 -11.0694 -10.9192 -10.9192 -10.9157 -10.9157 -10.8972 -10.8972 -10.8858 -10.8858 -10.8723 -10.8723 -10.8658 -10.8658 -9.5414 -9.5414 -9.5360 -9.5360 -4.6163 -4.6163 -4.5989 -4.5989 -4.5270 -4.5270 -4.5081 -4.5081 -4.4144 -4.4144 -4.3937 -4.3937 -3.2878 -3.2878 -3.2582 -3.2582 -3.2106 -3.2106 -3.1835 -3.1835 -3.1410 -3.1410 -3.1202 -3.1202 -3.0792 -3.0792 -3.0371 -3.0371 -3.0066 -3.0066 -2.9824 -2.9824 -2.9253 -2.9253 -2.8922 -2.8922 -0.5264 -0.5264 -0.4976 -0.4976 0.1598 0.1598 0.1755 0.1755 0.2078 0.2078 0.2192 0.2192 0.2481 0.2481 0.2647 0.2647 0.5311 0.5311 0.5487 0.5487 0.6425 0.6425 0.6812 0.6812 0.7331 0.7331 0.7629 0.7629 0.8093 0.8093 0.8459 0.8459 0.8945 0.8945 0.9045 0.9045 1.1206 1.1206 1.1806 1.1806 1.1878 1.1878 1.2290 1.2290 1.3551 1.3551 1.4391 1.4391 2.0167 2.0167 2.0629 2.0629 2.1273 2.1273 2.2085 2.2085 2.2796 2.2796 2.3466 2.3466 4.4590 4.4590 4.4666 4.4666 4.5761 4.5761 4.5793 4.5793 4.8384 4.8384 4.8601 4.8601 4.8733 4.8733 4.8890 4.8890 4.9217 4.9217 4.9316 4.9316 8.2300 8.2300 8.3147 8.3147 8.4481 8.4481 8.5502 8.5502 8.7304 8.7304 8.7945 8.7945 8.9222 8.9222 9.0232 9.0233 9.0505 9.0505 9.1434 9.1434 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 0.5710 0.5710 0.2121 0.2121 0.0925 0.0925 0.0313 0.0313 0.0029 0.0029 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366-0.5078 ( 51779 PWs) bands (ev): -73.9058 -73.9058 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4436 -42.4436 -15.8286 -15.8286 -15.8281 -15.8281 -15.6651 -15.6651 -15.6650 -15.6650 -15.6274 -15.6274 -15.6272 -15.6272 -11.0736 -11.0736 -11.0702 -11.0702 -10.9233 -10.9233 -10.9189 -10.9189 -10.8883 -10.8883 -10.8863 -10.8863 -10.8722 -10.8722 -10.8709 -10.8709 -9.5407 -9.5407 -9.5370 -9.5370 -4.6145 -4.6145 -4.5966 -4.5966 -4.5239 -4.5239 -4.5155 -4.5155 -4.4052 -4.4052 -4.4030 -4.4030 -3.2835 -3.2835 -3.2661 -3.2661 -3.2035 -3.2035 -3.1751 -3.1751 -3.1464 -3.1464 -3.1277 -3.1277 -3.0658 -3.0658 -3.0487 -3.0487 -2.9968 -2.9968 -2.9779 -2.9779 -2.9179 -2.9179 -2.9133 -2.9133 -0.5107 -0.5107 -0.4944 -0.4944 0.1554 0.1554 0.1636 0.1636 0.1997 0.1997 0.2061 0.2061 0.2439 0.2439 0.2636 0.2636 0.5232 0.5232 0.5426 0.5426 0.6723 0.6723 0.6867 0.6867 0.7263 0.7263 0.7509 0.7509 0.8003 0.8003 0.8278 0.8278 0.8866 0.8866 0.9110 0.9110 1.1582 1.1582 1.1872 1.1872 1.2204 1.2204 1.2417 1.2417 1.3583 1.3583 1.3960 1.3960 2.0583 2.0583 2.0763 2.0763 2.1312 2.1312 2.2115 2.2115 2.2781 2.2781 2.2855 2.2855 4.4530 4.4530 4.4703 4.4703 4.5740 4.5740 4.5778 4.5778 4.8393 4.8393 4.8603 4.8603 4.8750 4.8750 4.8922 4.8922 4.9178 4.9178 4.9237 4.9237 8.0860 8.0860 8.3158 8.3158 8.4351 8.4351 8.5419 8.5419 8.7080 8.7080 8.8316 8.8316 8.9200 8.9200 8.9750 8.9750 9.1119 9.1119 9.1599 9.1599 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 0.5549 0.5549 0.2098 0.2098 0.0828 0.0828 0.0248 0.0248 0.0039 0.0039 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366-0.1270 ( 51778 PWs) bands (ev): -73.9059 -73.9059 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8299 -15.8299 -15.8272 -15.8272 -15.6781 -15.6781 -15.6513 -15.6513 -15.6283 -15.6283 -15.6265 -15.6265 -11.0743 -11.0743 -11.0548 -11.0548 -10.9327 -10.9327 -10.9136 -10.9136 -10.8988 -10.8988 -10.8880 -10.8880 -10.8730 -10.8730 -10.8690 -10.8690 -9.5583 -9.5583 -9.5205 -9.5205 -4.6095 -4.6095 -4.5903 -4.5903 -4.5352 -4.5352 -4.5029 -4.5029 -4.4484 -4.4484 -4.3762 -4.3762 -3.2920 -3.2920 -3.2311 -3.2311 -3.2052 -3.2052 -3.1837 -3.1837 -3.1527 -3.1527 -3.1300 -3.1300 -3.1086 -3.1086 -3.0598 -3.0598 -2.9884 -2.9884 -2.9560 -2.9560 -2.9232 -2.9232 -2.8680 -2.8680 -0.5041 -0.5041 -0.4791 -0.4791 0.1205 0.1205 0.1590 0.1590 0.1715 0.1715 0.2009 0.2009 0.2455 0.2455 0.2576 0.2576 0.4782 0.4782 0.5249 0.5249 0.6668 0.6668 0.6988 0.6988 0.7237 0.7237 0.7624 0.7624 0.7927 0.7927 0.8352 0.8352 0.8805 0.8805 0.9555 0.9555 1.1588 1.1588 1.1877 1.1877 1.2424 1.2424 1.2678 1.2678 1.3530 1.3530 1.4071 1.4071 1.9994 1.9994 2.0967 2.0967 2.1273 2.1273 2.2016 2.2016 2.2820 2.2820 2.3503 2.3503 4.4354 4.4354 4.4831 4.4831 4.5736 4.5736 4.5749 4.5749 4.8385 4.8385 4.8554 4.8554 4.8709 4.8709 4.8900 4.8900 4.9085 4.9085 4.9286 4.9286 7.5043 7.5043 8.4301 8.4301 8.5192 8.5192 8.6784 8.6784 8.7135 8.7135 8.8238 8.8238 8.9048 8.9048 8.9838 8.9838 9.1192 9.1192 9.2071 9.2071 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 0.5681 0.5681 0.2754 0.2754 0.1086 0.1086 0.0290 0.0290 0.0076 0.0076 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0465 0.2539 ( 51767 PWs) bands (ev): -73.9056 -73.9056 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8296 -15.8296 -15.8274 -15.8274 -15.6750 -15.6750 -15.6557 -15.6557 -15.6273 -15.6273 -15.6264 -15.6264 -11.0731 -11.0731 -11.0602 -11.0602 -10.9314 -10.9314 -10.9170 -10.9170 -10.8903 -10.8903 -10.8863 -10.8863 -10.8749 -10.8749 -10.8710 -10.8710 -9.5536 -9.5536 -9.5249 -9.5249 -4.6100 -4.6100 -4.5920 -4.5920 -4.5348 -4.5348 -4.5061 -4.5061 -4.4354 -4.4354 -4.3827 -4.3827 -3.2890 -3.2890 -3.2487 -3.2487 -3.1962 -3.1962 -3.1802 -3.1802 -3.1569 -3.1569 -3.1281 -3.1281 -3.0893 -3.0893 -3.0481 -3.0481 -2.9954 -2.9954 -2.9616 -2.9616 -2.9301 -2.9301 -2.8844 -2.8844 -0.4984 -0.4984 -0.4821 -0.4821 0.1270 0.1270 0.1565 0.1565 0.1721 0.1721 0.2002 0.2002 0.2454 0.2454 0.2604 0.2604 0.4952 0.4952 0.5323 0.5323 0.6762 0.6762 0.7009 0.7009 0.7173 0.7173 0.7528 0.7528 0.7962 0.7962 0.8203 0.8203 0.8819 0.8819 0.9358 0.9358 1.1776 1.1776 1.2008 1.2008 1.2505 1.2505 1.2729 1.2729 1.3429 1.3429 1.3769 1.3769 2.0354 2.0354 2.1190 2.1190 2.1296 2.1296 2.1963 2.1963 2.2727 2.2727 2.2969 2.2969 4.4406 4.4406 4.4798 4.4798 4.5728 4.5728 4.5765 4.5765 4.8383 4.8383 4.8615 4.8615 4.8722 4.8722 4.8918 4.8918 4.9085 4.9085 4.9265 4.9265 7.6408 7.6408 8.4488 8.4488 8.4994 8.4994 8.6168 8.6168 8.6632 8.6632 8.8345 8.8345 8.8779 8.8779 9.0037 9.0037 9.0932 9.0932 9.1819 9.1820 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 0.5720 0.5720 0.1952 0.1952 0.0995 0.0995 0.0255 0.0255 0.0076 0.0076 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0465 0.6348 ( 51759 PWs) bands (ev): -73.9057 -73.9057 -73.9052 -73.9052 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8283 -15.8283 -15.8282 -15.8282 -15.6680 -15.6680 -15.6605 -15.6605 -15.6288 -15.6288 -15.6275 -15.6275 -11.0782 -11.0782 -11.0694 -11.0694 -10.9192 -10.9192 -10.9157 -10.9157 -10.8972 -10.8972 -10.8858 -10.8858 -10.8723 -10.8723 -10.8658 -10.8658 -9.5414 -9.5414 -9.5360 -9.5360 -4.6163 -4.6163 -4.5989 -4.5989 -4.5270 -4.5270 -4.5081 -4.5081 -4.4144 -4.4144 -4.3937 -4.3937 -3.2878 -3.2878 -3.2582 -3.2582 -3.2106 -3.2106 -3.1835 -3.1835 -3.1410 -3.1410 -3.1202 -3.1202 -3.0792 -3.0792 -3.0371 -3.0371 -3.0066 -3.0066 -2.9824 -2.9824 -2.9253 -2.9253 -2.8922 -2.8922 -0.5264 -0.5264 -0.4976 -0.4976 0.1598 0.1598 0.1755 0.1755 0.2078 0.2078 0.2192 0.2192 0.2481 0.2481 0.2647 0.2647 0.5311 0.5311 0.5487 0.5487 0.6425 0.6425 0.6812 0.6812 0.7331 0.7331 0.7629 0.7629 0.8093 0.8093 0.8459 0.8459 0.8945 0.8945 0.9045 0.9045 1.1206 1.1206 1.1806 1.1806 1.1878 1.1878 1.2290 1.2290 1.3551 1.3551 1.4391 1.4391 2.0167 2.0167 2.0629 2.0629 2.1273 2.1273 2.2085 2.2085 2.2796 2.2796 2.3466 2.3466 4.4590 4.4590 4.4666 4.4666 4.5761 4.5761 4.5793 4.5793 4.8384 4.8384 4.8601 4.8601 4.8733 4.8733 4.8890 4.8890 4.9217 4.9217 4.9316 4.9316 8.2300 8.2300 8.3147 8.3147 8.4481 8.4481 8.5502 8.5502 8.7304 8.7304 8.7945 8.7945 8.9222 8.9222 9.0232 9.0233 9.0505 9.0506 9.1438 9.1444 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 0.5710 0.5710 0.2121 0.2121 0.0925 0.0925 0.0313 0.0313 0.0029 0.0029 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0465-0.5078 ( 51779 PWs) bands (ev): -73.9058 -73.9058 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4436 -42.4436 -15.8286 -15.8286 -15.8281 -15.8281 -15.6651 -15.6651 -15.6650 -15.6650 -15.6274 -15.6274 -15.6272 -15.6272 -11.0736 -11.0736 -11.0702 -11.0702 -10.9233 -10.9233 -10.9189 -10.9189 -10.8883 -10.8883 -10.8863 -10.8863 -10.8722 -10.8722 -10.8709 -10.8709 -9.5407 -9.5407 -9.5370 -9.5370 -4.6145 -4.6145 -4.5966 -4.5966 -4.5239 -4.5239 -4.5155 -4.5155 -4.4052 -4.4052 -4.4030 -4.4030 -3.2835 -3.2835 -3.2661 -3.2661 -3.2035 -3.2035 -3.1751 -3.1751 -3.1464 -3.1464 -3.1277 -3.1277 -3.0658 -3.0658 -3.0487 -3.0487 -2.9968 -2.9968 -2.9779 -2.9779 -2.9179 -2.9179 -2.9133 -2.9133 -0.5107 -0.5107 -0.4944 -0.4944 0.1554 0.1554 0.1636 0.1636 0.1997 0.1997 0.2061 0.2061 0.2439 0.2439 0.2636 0.2636 0.5232 0.5232 0.5426 0.5426 0.6723 0.6723 0.6867 0.6867 0.7263 0.7263 0.7509 0.7509 0.8003 0.8003 0.8278 0.8278 0.8866 0.8866 0.9110 0.9110 1.1582 1.1582 1.1872 1.1872 1.2204 1.2204 1.2417 1.2417 1.3583 1.3583 1.3960 1.3960 2.0583 2.0583 2.0763 2.0763 2.1312 2.1312 2.2115 2.2115 2.2781 2.2781 2.2855 2.2855 4.4530 4.4530 4.4703 4.4703 4.5740 4.5740 4.5778 4.5778 4.8393 4.8393 4.8603 4.8603 4.8750 4.8750 4.8922 4.8922 4.9178 4.9178 4.9237 4.9237 8.0860 8.0860 8.3158 8.3158 8.4351 8.4351 8.5419 8.5419 8.7080 8.7080 8.8316 8.8316 8.9200 8.9200 8.9750 8.9750 9.1119 9.1119 9.1599 9.1600 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 0.5549 0.5549 0.2098 0.2098 0.0827 0.0827 0.0248 0.0248 0.0039 0.0039 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0465-0.1270 ( 51778 PWs) bands (ev): -73.9059 -73.9059 -73.9055 -73.9055 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8299 -15.8299 -15.8272 -15.8272 -15.6781 -15.6781 -15.6513 -15.6513 -15.6283 -15.6283 -15.6265 -15.6265 -11.0743 -11.0743 -11.0548 -11.0548 -10.9327 -10.9327 -10.9136 -10.9136 -10.8988 -10.8988 -10.8880 -10.8880 -10.8730 -10.8730 -10.8690 -10.8690 -9.5583 -9.5583 -9.5205 -9.5205 -4.6095 -4.6095 -4.5903 -4.5903 -4.5352 -4.5352 -4.5029 -4.5029 -4.4484 -4.4484 -4.3762 -4.3762 -3.2920 -3.2920 -3.2311 -3.2311 -3.2052 -3.2052 -3.1837 -3.1837 -3.1527 -3.1527 -3.1300 -3.1300 -3.1086 -3.1086 -3.0598 -3.0598 -2.9884 -2.9884 -2.9560 -2.9560 -2.9232 -2.9232 -2.8680 -2.8680 -0.5041 -0.5041 -0.4791 -0.4791 0.1205 0.1205 0.1590 0.1590 0.1715 0.1715 0.2009 0.2009 0.2455 0.2455 0.2576 0.2576 0.4782 0.4782 0.5249 0.5249 0.6668 0.6668 0.6988 0.6988 0.7237 0.7237 0.7624 0.7624 0.7927 0.7927 0.8352 0.8352 0.8805 0.8805 0.9555 0.9555 1.1588 1.1588 1.1877 1.1877 1.2424 1.2424 1.2678 1.2678 1.3530 1.3530 1.4071 1.4071 1.9994 1.9994 2.0967 2.0967 2.1273 2.1273 2.2016 2.2016 2.2820 2.2820 2.3503 2.3503 4.4354 4.4354 4.4831 4.4831 4.5736 4.5736 4.5749 4.5749 4.8385 4.8385 4.8554 4.8554 4.8709 4.8709 4.8900 4.8900 4.9085 4.9085 4.9286 4.9286 7.5043 7.5043 8.4301 8.4301 8.5192 8.5192 8.6784 8.6784 8.7135 8.7135 8.8238 8.8238 8.9048 8.9048 8.9837 8.9837 9.1192 9.1192 9.2071 9.2071 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 0.5681 0.5681 0.2754 0.2754 0.1086 0.1086 0.0290 0.0290 0.0077 0.0077 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2900 0.5078 ( 51749 PWs) bands (ev): -73.9059 -73.9059 -73.9048 -73.9048 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8284 -15.8284 -15.8281 -15.8281 -15.6691 -15.6691 -15.6586 -15.6586 -15.6298 -15.6298 -15.6275 -15.6275 -11.0798 -11.0798 -11.0691 -11.0691 -10.9191 -10.9191 -10.9075 -10.9075 -10.9059 -10.9059 -10.8856 -10.8856 -10.8725 -10.8725 -10.8640 -10.8640 -9.5430 -9.5430 -9.5342 -9.5342 -4.6169 -4.6169 -4.5999 -4.5999 -4.5287 -4.5287 -4.5042 -4.5042 -4.4186 -4.4186 -4.3901 -4.3901 -3.2895 -3.2895 -3.2535 -3.2535 -3.2139 -3.2139 -3.1874 -3.1874 -3.1417 -3.1417 -3.1138 -3.1138 -3.0871 -3.0871 -3.0280 -3.0280 -3.0112 -3.0112 -2.9875 -2.9875 -2.9285 -2.9285 -2.8822 -2.8822 -0.5328 -0.5328 -0.4992 -0.4992 0.1601 0.1601 0.1814 0.1814 0.2110 0.2110 0.2221 0.2221 0.2522 0.2522 0.2662 0.2662 0.5277 0.5277 0.5672 0.5672 0.6178 0.6178 0.6794 0.6794 0.7343 0.7343 0.7731 0.7731 0.8076 0.8076 0.8624 0.8624 0.8832 0.8832 0.9182 0.9182 1.0909 1.0909 1.1785 1.1785 1.1841 1.1841 1.2233 1.2233 1.3537 1.3537 1.4547 1.4547 1.9953 1.9953 2.0630 2.0630 2.1266 2.1266 2.2076 2.2076 2.2791 2.2791 2.3707 2.3707 4.4612 4.4612 4.4649 4.4649 4.5749 4.5749 4.5817 4.5817 4.8393 4.8393 4.8616 4.8616 4.8719 4.8719 4.8875 4.8875 4.9216 4.9216 4.9356 4.9356 8.1987 8.1987 8.4237 8.4237 8.4694 8.4694 8.5931 8.5931 8.6219 8.6219 8.8540 8.8540 8.9334 8.9334 8.9719 8.9719 9.0464 9.0465 9.1171 9.1172 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 0.5544 0.5544 0.1951 0.1951 0.1015 0.1015 0.0348 0.0348 0.0029 0.0029 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2900 0.8887 ( 51746 PWs) bands (ev): -73.9054 -73.9054 -73.9053 -73.9053 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4435 -42.4435 -42.4435 -42.4435 -15.8284 -15.8284 -15.8281 -15.8281 -15.6643 -15.6643 -15.6614 -15.6614 -15.6300 -15.6300 -15.6293 -15.6293 -11.0770 -11.0770 -11.0724 -11.0724 -10.9136 -10.9136 -10.9076 -10.9076 -10.9049 -10.9049 -10.8948 -10.8948 -10.8694 -10.8694 -10.8640 -10.8640 -9.5386 -9.5386 -9.5382 -9.5382 -4.6231 -4.6231 -4.6011 -4.6011 -4.5236 -4.5236 -4.5061 -4.5061 -4.4065 -4.4065 -4.3963 -4.3963 -3.2872 -3.2872 -3.2606 -3.2606 -3.2248 -3.2248 -3.1923 -3.1923 -3.1320 -3.1320 -3.1108 -3.1108 -3.0653 -3.0653 -3.0416 -3.0416 -3.0204 -3.0204 -2.9975 -2.9975 -2.9047 -2.9047 -2.8902 -2.8902 -0.5291 -0.5291 -0.5023 -0.5023 0.1663 0.1663 0.1822 0.1822 0.2085 0.2085 0.2211 0.2211 0.2516 0.2516 0.2617 0.2617 0.5588 0.5588 0.5689 0.5689 0.5907 0.5907 0.6617 0.6617 0.7560 0.7560 0.7827 0.7827 0.8214 0.8214 0.8504 0.8504 0.9034 0.9034 0.9148 0.9148 1.0977 1.0977 1.1333 1.1333 1.1736 1.1736 1.1955 1.1955 1.4029 1.4029 1.4583 1.4583 1.9930 1.9930 2.0101 2.0101 2.1130 2.1130 2.2069 2.2069 2.3368 2.3368 2.3688 2.3688 4.4562 4.4562 4.4695 4.4695 4.5749 4.5749 4.5808 4.5808 4.8404 4.8404 4.8574 4.8574 4.8668 4.8668 4.8882 4.8882 4.9289 4.9289 4.9350 4.9350 8.3452 8.3452 8.3804 8.3804 8.4960 8.4960 8.5293 8.5293 8.6550 8.6550 8.8183 8.8184 8.9674 8.9674 8.9786 8.9786 9.0389 9.0389 9.1002 9.1003 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 0.5335 0.5335 0.2475 0.2475 0.1412 0.1412 0.0331 0.0331 0.0017 0.0017 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2900-0.2539 ( 51759 PWs) bands (ev): -73.9059 -73.9059 -73.9051 -73.9051 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8291 -15.8291 -15.8274 -15.8274 -15.6798 -15.6798 -15.6495 -15.6495 -15.6291 -15.6291 -15.6265 -15.6265 -11.0872 -11.0872 -11.0598 -11.0598 -10.9235 -10.9235 -10.9097 -10.9097 -10.9079 -10.9079 -10.8809 -10.8809 -10.8701 -10.8701 -10.8638 -10.8638 -9.5562 -9.5562 -9.5224 -9.5224 -4.6012 -4.6012 -4.5960 -4.5960 -4.5358 -4.5358 -4.5010 -4.5010 -4.4549 -4.4549 -4.3762 -4.3762 -3.2966 -3.2966 -3.2179 -3.2179 -3.1943 -3.1943 -3.1722 -3.1722 -3.1530 -3.1530 -3.1353 -3.1353 -3.1238 -3.1238 -3.0746 -3.0746 -2.9933 -2.9933 -2.9558 -2.9558 -2.9268 -2.9268 -2.8618 -2.8618 -0.5564 -0.5564 -0.5035 -0.5035 0.1681 0.1681 0.1918 0.1918 0.2088 0.2088 0.2263 0.2263 0.2538 0.2538 0.2719 0.2719 0.4935 0.4935 0.5687 0.5687 0.6320 0.6320 0.6908 0.6908 0.7160 0.7160 0.7535 0.7535 0.7991 0.7991 0.8611 0.8611 0.9005 0.9005 0.9276 0.9276 1.0827 1.0827 1.1839 1.1839 1.1916 1.1916 1.2087 1.2087 1.3682 1.3682 1.4434 1.4434 1.9940 1.9940 2.0935 2.0935 2.1115 2.1115 2.2260 2.2260 2.2828 2.2828 2.3777 2.3777 4.4529 4.4529 4.4689 4.4689 4.5754 4.5754 4.5802 4.5802 4.8394 4.8394 4.8584 4.8584 4.8747 4.8747 4.8989 4.8989 4.9107 4.9107 4.9412 4.9412 7.8717 7.8717 8.3787 8.3787 8.4152 8.4152 8.7843 8.7843 8.8785 8.8785 8.9083 8.9083 8.9459 8.9459 8.9642 8.9642 9.1750 9.1750 9.2045 9.2047 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 0.5531 0.5531 0.2340 0.2340 0.0843 0.0843 0.0153 0.0153 0.0065 0.0065 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2900 0.1270 ( 51757 PWs) bands (ev): -73.9060 -73.9060 -73.9050 -73.9050 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8294 -15.8294 -15.8271 -15.8271 -15.6831 -15.6831 -15.6450 -15.6450 -15.6288 -15.6288 -15.6277 -15.6277 -11.0899 -11.0899 -11.0563 -11.0563 -10.9229 -10.9229 -10.9110 -10.9110 -10.9094 -10.9094 -10.8838 -10.8838 -10.8658 -10.8658 -10.8636 -10.8636 -9.5609 -9.5609 -9.5181 -9.5181 -4.5969 -4.5969 -4.5936 -4.5936 -4.5315 -4.5315 -4.5072 -4.5072 -4.4669 -4.4669 -4.3719 -4.3719 -3.2951 -3.2951 -3.2002 -3.2002 -3.1932 -3.1932 -3.1651 -3.1651 -3.1574 -3.1574 -3.1469 -3.1469 -3.1327 -3.1327 -3.1056 -3.1056 -2.9831 -2.9831 -2.9528 -2.9528 -2.9068 -2.9068 -2.8557 -2.8557 -0.5702 -0.5702 -0.5093 -0.5093 0.1761 0.1761 0.1953 0.1953 0.2140 0.2140 0.2354 0.2354 0.2558 0.2558 0.2680 0.2680 0.4863 0.4863 0.5682 0.5682 0.6090 0.6090 0.6818 0.6818 0.7355 0.7355 0.7442 0.7442 0.8255 0.8255 0.8610 0.8610 0.9088 0.9088 0.9323 0.9323 1.0773 1.0773 1.1357 1.1357 1.1926 1.1926 1.1938 1.1938 1.4091 1.4091 1.4418 1.4418 1.9829 1.9829 2.0653 2.0653 2.0989 2.0989 2.2307 2.2307 2.3418 2.3418 2.3854 2.3854 4.4499 4.4499 4.4720 4.4720 4.5723 4.5723 4.5808 4.5808 4.8387 4.8387 4.8568 4.8568 4.8768 4.8768 4.8898 4.8898 4.9193 4.9193 4.9452 4.9452 7.7672 7.7672 8.3353 8.3353 8.4084 8.4084 8.8151 8.8151 8.8487 8.8487 9.0397 9.0397 9.0720 9.0720 9.1145 9.1145 9.1868 9.1868 9.2028 9.2028 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 0.5647 0.5647 0.2553 0.2553 0.0732 0.0732 0.0295 0.0295 0.0035 0.0035 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3831 0.0000 ( 51827 PWs) bands (ev): -73.9063 -73.9063 -73.9059 -73.9059 -43.7105 -43.7105 -43.7105 -43.7105 -42.5594 -42.5594 -42.5594 -42.5594 -42.4436 -42.4436 -42.4435 -42.4435 -15.8293 -15.8293 -15.8275 -15.8275 -15.6688 -15.6688 -15.6584 -15.6584 -15.6299 -15.6299 -15.6274 -15.6274 -11.0706 -11.0706 -11.0687 -11.0687 -10.9254 -10.9254 -10.9106 -10.9106 -10.9005 -10.9005 -10.8873 -10.8873 -10.8706 -10.8706 -10.8703 -10.8703 -9.5486 -9.5486 -9.5288 -9.5288 -4.6291 -4.6291 -4.5845 -4.5845 -4.5254 -4.5254 -4.5138 -4.5138 -4.4137 -4.4137 -4.3912 -4.3912 -3.2964 -3.2964 -3.2457 -3.2457 -3.2374 -3.2374 -3.1693 -3.1693 -3.1389 -3.1389 -3.1061 -3.1061 -3.0938 -3.0938 -3.0370 -3.0370 -3.0104 -3.0104 -2.9767 -2.9767 -2.9232 -2.9232 -2.8829 -2.8829 -0.5111 -0.5111 -0.4837 -0.4837 0.1458 0.1458 0.1756 0.1756 0.1917 0.1917 0.2018 0.2018 0.2297 0.2297 0.2468 0.2468 0.4952 0.4952 0.5888 0.5888 0.6476 0.6476 0.6621 0.6621 0.7468 0.7468 0.7679 0.7679 0.8165 0.8165 0.8527 0.8527 0.8612 0.8612 0.9502 0.9502 1.1126 1.1126 1.1601 1.1601 1.2161 1.2161 1.2324 1.2324 1.4017 1.4017 1.4216 1.4216 1.9781 1.9781 2.0559 2.0559 2.0908 2.0908 2.2555 2.2555 2.2864 2.2864 2.3625 2.3625 4.4385 4.4385 4.4842 4.4842 4.5703 4.5703 4.5792 4.5792 4.8351 4.8351 4.8397 4.8397 4.8681 4.8681 4.8996 4.8996 4.9168 4.9168 4.9253 4.9253 7.8328 7.8328 8.3387 8.3387 8.5269 8.5269 8.7026 8.7027 8.7598 8.7598 8.8358 8.8358 8.8601 8.8602 8.9373 8.9373 8.9464 8.9464 9.1952 9.1952 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 0.6294 0.6294 0.5479 0.5479 0.1301 0.1301 0.0146 0.0146 0.0042 0.0042 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3831 0.3809 ( 51771 PWs) bands (ev): -73.9059 -73.9059 -73.9052 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1.3169 1.3169 1.4028 1.4028 2.0365 2.0365 2.0830 2.0830 2.1791 2.1791 2.1920 2.1920 2.2750 2.2750 2.2962 2.2962 4.4485 4.4485 4.4749 4.4749 4.5765 4.5765 4.5775 4.5775 4.8262 4.8262 4.8677 4.8677 4.8856 4.8856 4.8967 4.8967 4.9166 4.9166 4.9260 4.9260 8.1532 8.1532 8.3518 8.3518 8.4142 8.4142 8.5037 8.5037 8.6646 8.6646 8.8989 8.8989 8.9167 8.9167 9.0065 9.0065 9.1913 9.1914 9.2052 9.2053 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 0.7646 0.7646 0.1338 0.1338 0.0397 0.0397 0.0180 0.0180 0.0042 0.0042 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3831-0.7617 ( 51732 PWs) bands (ev): -73.9056 -73.9056 -73.9048 -73.9048 -43.7105 -43.7105 -43.7104 -43.7104 -42.5594 -42.5594 -42.5594 -42.5594 -42.4435 -42.4435 -42.4435 -42.4435 -15.8287 -15.8287 -15.8275 -15.8275 -15.6801 -15.6801 -15.6495 -15.6495 -15.6290 -15.6290 -15.6266 -15.6266 -11.0929 -11.0929 -11.0630 -11.0630 -10.9173 -10.9173 -10.9116 -10.9116 -10.9102 -10.9102 -10.8762 -10.8762 -10.8690 -10.8690 -10.8621 -10.8621 -9.5542 -9.5542 -9.5242 -9.5242 -4.6061 -4.6061 -4.5893 -4.5893 -4.5373 -4.5373 -4.5003 -4.5003 -4.4557 -4.4557 -4.3773 -4.3773 -3.2977 -3.2977 -3.2171 -3.2171 -3.1917 -3.1917 -3.1784 -3.1784 -3.1469 -3.1469 -3.1339 -3.1339 -3.1086 -3.1086 -3.0869 -3.0869 -3.0004 -3.0004 -2.9549 -2.9549 -2.9314 -2.9314 -2.8624 -2.8624 -0.5766 -0.5766 -0.5159 -0.5159 0.1902 0.1902 0.2091 0.2091 0.2220 0.2220 0.2356 0.2356 0.2581 0.2581 0.2904 0.2904 0.5005 0.5005 0.5835 0.5835 0.6262 0.6262 0.6847 0.6847 0.7069 0.7069 0.7541 0.7541 0.8021 0.8021 0.8758 0.8758 0.8973 0.8973 0.9237 0.9237 1.0607 1.0607 1.1439 1.1439 1.1777 1.1777 1.1942 1.1942 1.3743 1.3743 1.4532 1.4532 1.9969 1.9969 2.0471 2.0471 2.1123 2.1123 2.2644 2.2644 2.3003 2.3003 2.3803 2.3803 4.4597 4.4597 4.4659 4.4659 4.5768 4.5768 4.5840 4.5840 4.8203 4.8203 4.8654 4.8654 4.8850 4.8850 4.9100 4.9100 4.9148 4.9148 4.9464 4.9464 8.2643 8.2643 8.3295 8.3295 8.3786 8.3786 8.7927 8.7927 8.7973 8.7973 8.8695 8.8695 8.8947 8.8947 8.9125 8.9125 9.0636 9.0636 9.2146 9.2146 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 0.8344 0.8344 0.1548 0.1548 0.0414 0.0414 0.0068 0.0068 0.0048 0.0048 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8423 ev ! total energy = -994.11050595 Ry Harris-Foulkes estimate = -994.11050595 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -540.62770150 Ry hartree contribution = 318.77633192 Ry xc contribution = -191.85995935 Ry ewald contribution = -580.39587422 Ry smearing contrib. (-TS) = -0.00330279 Ry convergence has been achieved in 19 iterations Writing output data file Cs3MnCl5.save init_run : 17.64s CPU 18.23s WALL ( 1 calls) electrons : 1114.46s CPU 1133.42s WALL ( 1 calls) Called by init_run: wfcinit : 16.34s CPU 16.76s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 951.16s CPU 967.52s WALL ( 20 calls) sum_band : 148.83s CPU 150.29s WALL ( 20 calls) v_of_rho : 0.48s CPU 0.55s WALL ( 20 calls) v_h : 0.04s CPU 0.05s WALL ( 20 calls) v_xc : 0.43s CPU 0.50s WALL ( 20 calls) newd : 14.16s CPU 15.24s WALL ( 20 calls) mix_rho : 0.36s CPU 0.38s WALL ( 20 calls) Called by c_bands: init_us_2 : 4.70s CPU 4.67s WALL ( 738 calls) cegterg : 866.74s CPU 882.77s WALL ( 360 calls) Called by sum_band: sum_band:bec : 4.96s CPU 4.95s WALL ( 360 calls) addusdens : 1.66s CPU 2.43s WALL ( 20 calls) Called by *egterg: h_psi : 652.09s CPU 655.86s WALL ( 1586 calls) s_psi : 57.92s CPU 57.86s WALL ( 1586 calls) g_psi : 1.19s CPU 1.19s WALL ( 1208 calls) cdiaghg : 69.46s CPU 69.63s WALL ( 1550 calls) cegterg:over : 36.22s CPU 36.23s WALL ( 1208 calls) cegterg:upda : 31.66s CPU 31.68s WALL ( 1208 calls) cegterg:last : 13.18s CPU 13.21s WALL ( 360 calls) cdiaghg:chol : 3.50s CPU 3.52s WALL ( 1550 calls) cdiaghg:inve : 2.72s CPU 2.77s WALL ( 1550 calls) cdiaghg:para : 5.62s CPU 5.52s WALL ( 3100 calls) Called by h_psi: h_psi:vloc : 507.34s CPU 510.36s WALL ( 1586 calls) h_psi:vnl : 141.82s CPU 142.63s WALL ( 1586 calls) add_vuspsi : 73.20s CPU 73.98s WALL ( 1586 calls) General routines calbec : 97.04s CPU 97.00s WALL ( 1946 calls) fft : 1.10s CPU 1.24s WALL ( 382 calls) fftw : 586.95s CPU 590.80s WALL ( 761256 calls) Parallel routines fft_scatter : 260.76s CPU 263.15s WALL ( 761638 calls) PWSCF : 19m19.04s CPU 19m51.33s WALL This run was terminated on: 9:48:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=