Program PWSCF v.5.1.1 starts on 10Nov2015 at 0:33:45 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 42 12 2619 1135 177 Max 74 43 13 2621 1154 180 Sum 3537 2035 585 125769 54889 8555 bravais-lattice index = 14 lattice parameter (alat) = 11.6399 a.u. unit-cell volume = 1259.3061 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.639905 celldm(2)= 1.000000 celldm(3)= 0.811258 celldm(4)= 0.123725 celldm(5)= 0.123725 celldm(6)= -0.012739 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.012739 0.999919 0.000000 ) a(3) = ( 0.100373 0.101660 0.798580 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012740 -0.127311 ) b(2) = ( 0.000000 1.000081 -0.127311 ) b(3) = ( 0.000000 0.000000 1.252223 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2504447), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5008893), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500203 -0.0318277), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500203 0.2186169), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500203 0.4690616), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500203 -0.5327170), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500203 -0.2822724), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000406 0.0636554), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000406 0.3141001), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000406 0.5645448), wk = 0.0250000 k( 12) = ( 0.2500000 0.0031850 -0.0318277), wk = 0.0250000 k( 13) = ( 0.2500000 0.0031850 0.2186169), wk = 0.0250000 k( 14) = ( 0.2500000 0.0031850 0.4690616), wk = 0.0250000 k( 15) = ( 0.2500000 0.0031850 -0.5327170), wk = 0.0250000 k( 16) = ( 0.2500000 0.0031850 -0.2822724), wk = 0.0250000 k( 17) = ( 0.2500000 0.2532053 -0.0636554), wk = 0.0250000 k( 18) = ( 0.2500000 0.2532053 0.1867892), wk = 0.0250000 k( 19) = ( 0.2500000 0.2532053 0.4372339), wk = 0.0250000 k( 20) = ( 0.2500000 0.2532053 -0.5645448), wk = 0.0250000 k( 21) = ( 0.2500000 0.2532053 -0.3141001), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4968556 0.0318277), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4968556 0.2822724), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4968556 0.5327170), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4968556 -0.4690616), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4968556 -0.2186169), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2468353 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2468353 0.2504447), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2468353 0.5008893), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2468353 -0.5008893), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2468353 -0.2504447), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0063700 0.0636554), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0063700 0.3141001), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0063700 0.5645448), wk = 0.0250000 k( 35) = ( -0.5000000 0.2436503 0.0318277), wk = 0.0250000 k( 36) = ( -0.5000000 0.2436503 0.2822724), wk = 0.0250000 k( 37) = ( -0.5000000 0.2436503 0.5327170), wk = 0.0250000 k( 38) = ( -0.5000000 0.2436503 -0.4690616), wk = 0.0250000 k( 39) = ( -0.5000000 0.2436503 -0.2186169), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5064105 0.1273109), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5064105 0.3777556), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5064105 0.6282002), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 125769 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 54889 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.47 Mb ( 150, 206) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2621) G-vector shells 0.02 Mb ( 2621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.90856, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 59.6 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 86.7 secs total energy = -377.72654263 Ry Harris-Foulkes estimate = -378.89372295 Ry estimated scf accuracy < 2.67013362 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 110.3 secs total energy = -378.33463189 Ry Harris-Foulkes estimate = -378.50875363 Ry estimated scf accuracy < 0.59011265 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 2.5 total cpu time spent up to now is 130.2 secs total energy = -378.40025285 Ry Harris-Foulkes estimate = -378.41760455 Ry estimated scf accuracy < 0.07981063 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 5.5 total cpu time spent up to now is 162.5 secs total energy = -378.40519084 Ry Harris-Foulkes estimate = -378.41092738 Ry estimated scf accuracy < 0.02486480 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 2.5 total cpu time spent up to now is 182.2 secs total energy = -378.40701348 Ry Harris-Foulkes estimate = -378.40725109 Ry estimated scf accuracy < 0.00234698 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 5.7 total cpu time spent up to now is 216.9 secs total energy = -378.40771136 Ry Harris-Foulkes estimate = -378.40781269 Ry estimated scf accuracy < 0.00053245 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-07, avg # of iterations = 1.4 total cpu time spent up to now is 234.6 secs total energy = -378.40776816 Ry Harris-Foulkes estimate = -378.40776655 Ry estimated scf accuracy < 0.00012178 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 3.8 total cpu time spent up to now is 264.2 secs total energy = -378.40780227 Ry Harris-Foulkes estimate = -378.40783353 Ry estimated scf accuracy < 0.00009170 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 4.3 total cpu time spent up to now is 288.0 secs total energy = -378.40781965 Ry Harris-Foulkes estimate = -378.40781891 Ry estimated scf accuracy < 0.00000641 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 319.4 secs total energy = -378.40782264 Ry Harris-Foulkes estimate = -378.40782431 Ry estimated scf accuracy < 0.00000670 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 336.5 secs total energy = -378.40782291 Ry Harris-Foulkes estimate = -378.40782317 Ry estimated scf accuracy < 0.00000130 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 365.7 secs total energy = -378.40782373 Ry Harris-Foulkes estimate = -378.40782449 Ry estimated scf accuracy < 0.00000247 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 387.9 secs total energy = -378.40782382 Ry Harris-Foulkes estimate = -378.40782393 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-10, avg # of iterations = 3.9 total cpu time spent up to now is 412.1 secs total energy = -378.40782393 Ry Harris-Foulkes estimate = -378.40782392 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 4.9 total cpu time spent up to now is 443.9 secs total energy = -378.40782395 Ry Harris-Foulkes estimate = -378.40782396 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 3.1 total cpu time spent up to now is 468.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6867 PWs) bands (ev): -21.6540 -21.6540 -21.5411 -21.5411 -20.6179 -20.6179 -20.5564 -20.5564 -11.5088 -11.5088 -10.9829 -10.9829 -10.9452 -10.9452 -10.8591 -10.8591 -7.0860 -7.0860 -6.9286 -6.9286 -6.0417 -6.0417 -5.7762 -5.7762 -5.4454 -5.4454 -5.3712 -5.3712 -5.0731 -5.0731 -4.9456 -4.9456 -4.5852 -4.5852 -4.2885 -4.2885 -3.7639 -3.7639 -3.6908 -3.6908 -3.2523 -3.2523 1.6859 1.6859 1.8015 1.8015 1.9356 1.9356 3.4652 3.4652 3.7801 3.7801 4.0642 4.0642 4.2168 4.2168 4.4492 4.4492 4.5023 4.5023 4.7124 4.7124 4.7717 4.7717 5.9070 5.9070 8.1476 8.1476 8.9455 8.9455 9.0413 9.0413 9.4350 9.4350 10.5089 10.5090 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 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 0.2504 ( 6867 PWs) bands (ev): -21.5993 -21.5992 -21.4922 -21.4921 -20.6870 -20.6869 -20.6172 -20.6171 -11.5120 -11.5112 -10.9815 -10.9813 -10.9475 -10.9465 -10.8436 -10.8433 -7.0266 -6.9732 -6.8497 -6.7989 -6.1979 -6.1970 -5.8523 -5.7633 -5.5898 -5.4793 -5.3111 -5.2901 -5.0157 -4.9948 -4.8446 -4.8428 -4.5824 -4.5720 -4.3416 -4.2818 -3.9121 -3.9064 -3.7180 -3.6791 -3.1731 -3.1691 1.6730 1.6766 1.8074 1.8115 1.9084 1.9088 3.5622 3.5633 3.8308 3.8313 3.9894 3.9900 4.1604 4.1607 4.3789 4.3794 4.5006 4.5018 4.6736 4.6795 4.6897 4.6902 6.2126 6.2127 8.0942 8.1016 8.7871 8.7902 9.1083 9.1122 9.4837 9.4860 10.1551 10.1552 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 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 0.5009 ( 6850 PWs) bands (ev): -21.4883 -21.4882 -21.3948 -21.3947 -20.8211 -20.8210 -20.7335 -20.7334 -11.5164 -11.5160 -10.9780 -10.9779 -10.9362 -10.9355 -10.8327 -10.8327 -6.8144 -6.7397 -6.6087 -6.5582 -6.4728 -6.4005 -6.1878 -6.1639 -5.5104 -5.4689 -5.2336 -5.2032 -4.9290 -4.8982 -4.7911 -4.6725 -4.4322 -4.3412 -4.3122 -4.2373 -4.1196 -4.1177 -3.8983 -3.8347 -3.1050 -3.1018 1.6785 1.6823 1.8211 1.8229 1.8567 1.8569 3.6682 3.6688 3.9266 3.9271 3.9888 3.9894 4.0609 4.0627 4.2119 4.2162 4.4802 4.4815 4.5952 4.5955 4.6364 4.6395 6.5914 6.5936 7.9818 7.9871 8.7401 8.7413 9.2635 9.2671 9.6312 9.6320 9.9397 9.9406 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 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 0.2500-0.0318 ( 6856 PWs) bands (ev): -21.6412 -21.6412 -21.5546 -21.5546 -20.6127 -20.6127 -20.5608 -20.5608 -11.5918 -11.5908 -10.9828 -10.9804 -10.8899 -10.8876 -10.8166 -10.8130 -7.0850 -7.0715 -6.9729 -6.9586 -6.0844 -6.0472 -5.8078 -5.7532 -5.5334 -5.5128 -5.3400 -5.2663 -5.1101 -5.0956 -4.9095 -4.8852 -4.5984 -4.4715 -4.3458 -4.2636 -3.8026 -3.8002 -3.7246 -3.7118 -3.1368 -3.1266 1.6513 1.6563 1.7602 1.7642 1.9095 1.9123 3.5827 3.5879 3.7477 3.7497 4.0042 4.0095 4.1447 4.1522 4.3637 4.3659 4.4481 4.4551 4.6337 4.6394 4.7917 4.7923 6.2638 6.2649 8.0967 8.1021 8.9924 8.9982 9.0830 9.0885 9.4040 9.4056 10.5462 10.5494 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 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 0.2500 0.2186 ( 6858 PWs) bands (ev): -21.5912 -21.5911 -21.5010 -21.5008 -20.6779 -20.6778 -20.6255 -20.6253 -11.5877 -11.5870 -10.9986 -10.9960 -10.8720 -10.8699 -10.8119 -10.8105 -6.9859 -6.9674 -6.8867 -6.8707 -6.2320 -6.1880 -5.8713 -5.7459 -5.6258 -5.4584 -5.2905 -5.2235 -5.0978 -5.0275 -4.8287 -4.8089 -4.6333 -4.5281 -4.3471 -4.2716 -3.9179 -3.8901 -3.7605 -3.7245 -3.0628 -3.0452 1.6576 1.6695 1.7555 1.7610 1.8930 1.8979 3.6812 3.6863 3.8173 3.8221 4.0245 4.0306 4.1213 4.1263 4.3258 4.3321 4.4753 4.4903 4.5116 4.5176 4.7081 4.7190 6.3425 6.3465 8.1169 8.1276 9.0013 9.0115 9.0941 9.0993 9.4753 9.4782 10.0973 10.0980 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 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 0.2500 0.4691 ( 6855 PWs) bands (ev): -21.4851 -21.4850 -21.3983 -21.3982 -20.8124 -20.8124 -20.7416 -20.7415 -11.5727 -11.5715 -10.9879 -10.9851 -10.8707 -10.8683 -10.8294 -10.8284 -6.7930 -6.7702 -6.6076 -6.5834 -6.4789 -6.4189 -6.2087 -6.1767 -5.4966 -5.4233 -5.2034 -5.1631 -4.9601 -4.8448 -4.7901 -4.6320 -4.4937 -4.3672 -4.2841 -4.2540 -4.1285 -4.0717 -3.9309 -3.8718 -3.0894 -3.0734 1.6762 1.6870 1.7294 1.7355 1.8484 1.8571 3.7604 3.7646 3.9069 3.9147 3.9806 3.9872 4.0906 4.1036 4.2496 4.2692 4.4082 4.4157 4.5412 4.5492 4.7250 4.7336 6.5441 6.5486 8.1751 8.1845 8.8085 8.8124 9.2491 9.2527 9.5838 9.5898 9.8366 9.8395 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 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 0.2500-0.5327 ( 6838 PWs) bands (ev): -21.4808 -21.4807 -21.4025 -21.4024 -20.8177 -20.8176 -20.7366 -20.7365 -11.5673 -11.5652 -10.9718 -10.9667 -10.8852 -10.8832 -10.8420 -10.8402 -6.8553 -6.7725 -6.6442 -6.5685 -6.4714 -6.3605 -6.2073 -6.1260 -5.4891 -5.4204 -5.1711 -5.1320 -5.0022 -4.8294 -4.7966 -4.6786 -4.4482 -4.3945 -4.3020 -4.2136 -4.1024 -4.0661 -3.9129 -3.8700 -3.1513 -3.1432 1.6535 1.6574 1.7437 1.7485 1.8338 1.8361 3.7190 3.7244 3.8789 3.8884 3.9305 3.9350 4.0642 4.0728 4.2872 4.2955 4.4479 4.4633 4.6005 4.6157 4.7929 4.7962 6.6378 6.6406 8.1032 8.1074 8.7140 8.7193 9.2772 9.2808 9.5721 9.5749 9.9044 9.9064 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 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 0.2500-0.2823 ( 6852 PWs) bands (ev): -21.5856 -21.5855 -21.5065 -21.5064 -20.6845 -20.6844 -20.6189 -20.6188 -11.5793 -11.5773 -10.9544 -10.9480 -10.9234 -10.9220 -10.8225 -10.8198 -7.0641 -6.9989 -6.8505 -6.7936 -6.2230 -6.1665 -5.8504 -5.8188 -5.5755 -5.5193 -5.2992 -5.2287 -5.0515 -4.9794 -4.8392 -4.7652 -4.5901 -4.4553 -4.3848 -4.2835 -3.8896 -3.8579 -3.7458 -3.7174 -3.1877 -3.1769 1.6645 1.6684 1.7159 1.7239 1.8796 1.8831 3.6554 3.6603 3.7846 3.7878 3.8754 3.8768 4.1408 4.1487 4.3382 4.3389 4.4579 4.4625 4.6726 4.6809 4.8373 4.8400 6.4945 6.4975 8.0672 8.0718 8.7887 8.7923 9.1394 9.1420 9.4101 9.4124 10.1413 10.1420 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 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 = 0.0000-0.5000 0.0637 ( 6880 PWs) bands (ev): -21.6222 -21.6222 -21.5742 -21.5742 -20.6063 -20.6063 -20.5663 -20.5663 -11.6563 -11.6563 -10.9894 -10.9894 -10.8613 -10.8613 -10.7497 -10.7497 -7.0628 -7.0628 -7.0099 -7.0099 -6.0885 -6.0885 -5.7968 -5.7968 -5.5600 -5.5600 -5.2675 -5.2675 -5.1230 -5.1230 -4.8568 -4.8568 -4.5110 -4.5110 -4.2922 -4.2922 -3.8411 -3.8411 -3.7257 -3.7257 -3.0309 -3.0309 1.5495 1.5495 1.7737 1.7737 1.9195 1.9195 3.6437 3.6437 3.7534 3.7534 4.0132 4.0132 4.0849 4.0849 4.2897 4.2897 4.3553 4.3553 4.5697 4.5697 4.8232 4.8232 6.6500 6.6500 7.9901 7.9901 9.0195 9.0195 9.1976 9.1976 9.3475 9.3475 10.4568 10.4568 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 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 = 0.0000-0.5000 0.3141 ( 6854 PWs) bands (ev): -21.5735 -21.5734 -21.5193 -21.5192 -20.6747 -20.6746 -20.6279 -20.6278 -11.6414 -11.6403 -10.9763 -10.9750 -10.8817 -10.8774 -10.7614 -10.7595 -7.0474 -6.9779 -6.9015 -6.8413 -6.2442 -6.1695 -5.8879 -5.7894 -5.6125 -5.4851 -5.2538 -5.1884 -5.1301 -5.0195 -4.8031 -4.7484 -4.5805 -4.5261 -4.3178 -4.2968 -3.8791 -3.8424 -3.7954 -3.7720 -3.0716 -3.0578 1.5730 1.5800 1.7317 1.7348 1.8886 1.8908 3.7384 3.7420 3.8271 3.8324 3.9123 3.9239 4.1333 4.1413 4.2696 4.2746 4.3416 4.3491 4.5932 4.5982 4.8341 4.8421 6.6510 6.6556 8.0810 8.0879 8.9452 8.9484 9.2579 9.2595 9.3234 9.3268 10.1217 10.1248 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 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 = 0.0000-0.5000 0.5645 ( 6852 PWs) bands (ev): -21.4769 -21.4768 -21.4066 -21.4065 -20.8082 -20.8081 -20.7456 -20.7454 -11.6155 -11.6147 -10.9514 -10.9489 -10.9019 -10.8973 -10.7911 -10.7894 -6.8426 -6.7911 -6.6496 -6.6013 -6.4540 -6.3958 -6.2051 -6.1587 -5.4533 -5.3682 -5.1792 -5.0902 -4.9897 -4.8149 -4.7589 -4.6914 -4.4721 -4.4216 -4.2906 -4.2411 -4.0742 -4.0027 -3.9713 -3.9264 -3.1286 -3.1192 1.6135 1.6173 1.6875 1.6909 1.8429 1.8453 3.8332 3.8373 3.8799 3.8826 3.9237 3.9306 4.0857 4.0929 4.3230 4.3302 4.4101 4.4203 4.5182 4.5301 4.8717 4.8753 6.6132 6.6162 8.3178 8.3239 8.7392 8.7422 9.3349 9.3388 9.5010 9.5029 9.7742 9.7771 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 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 = 0.2500 0.0032-0.0318 ( 6856 PWs) bands (ev): -21.6412 -21.6412 -21.5546 -21.5546 -20.6127 -20.6127 -20.5608 -20.5608 -11.5918 -11.5908 -10.9828 -10.9804 -10.8899 -10.8876 -10.8166 -10.8130 -7.0850 -7.0715 -6.9729 -6.9586 -6.0844 -6.0472 -5.8078 -5.7532 -5.5334 -5.5128 -5.3400 -5.2663 -5.1101 -5.0956 -4.9095 -4.8852 -4.5984 -4.4715 -4.3458 -4.2636 -3.8026 -3.8002 -3.7246 -3.7118 -3.1368 -3.1266 1.6513 1.6563 1.7602 1.7642 1.9095 1.9123 3.5827 3.5879 3.7477 3.7497 4.0042 4.0095 4.1447 4.1522 4.3637 4.3659 4.4481 4.4551 4.6337 4.6394 4.7917 4.7923 6.2638 6.2649 8.0967 8.1021 8.9924 8.9982 9.0830 9.0885 9.4040 9.4056 10.5462 10.5494 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 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 = 0.2500 0.0032 0.2186 ( 6858 PWs) bands (ev): -21.5912 -21.5911 -21.5010 -21.5008 -20.6779 -20.6778 -20.6255 -20.6253 -11.5877 -11.5870 -10.9986 -10.9960 -10.8720 -10.8699 -10.8119 -10.8105 -6.9859 -6.9674 -6.8867 -6.8707 -6.2320 -6.1880 -5.8713 -5.7459 -5.6258 -5.4584 -5.2905 -5.2235 -5.0978 -5.0275 -4.8287 -4.8089 -4.6333 -4.5281 -4.3471 -4.2716 -3.9179 -3.8901 -3.7605 -3.7245 -3.0628 -3.0452 1.6576 1.6695 1.7555 1.7610 1.8930 1.8979 3.6812 3.6863 3.8173 3.8221 4.0245 4.0306 4.1213 4.1263 4.3258 4.3321 4.4753 4.4903 4.5116 4.5176 4.7081 4.7190 6.3425 6.3465 8.1169 8.1276 9.0013 9.0115 9.0941 9.0993 9.4753 9.4782 10.0973 10.0980 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 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 = 0.2500 0.0032 0.4691 ( 6855 PWs) bands (ev): -21.4851 -21.4850 -21.3983 -21.3982 -20.8124 -20.8124 -20.7416 -20.7415 -11.5727 -11.5715 -10.9879 -10.9851 -10.8707 -10.8683 -10.8294 -10.8284 -6.7930 -6.7702 -6.6076 -6.5834 -6.4789 -6.4189 -6.2087 -6.1767 -5.4966 -5.4233 -5.2034 -5.1631 -4.9601 -4.8448 -4.7901 -4.6320 -4.4937 -4.3672 -4.2841 -4.2540 -4.1285 -4.0717 -3.9309 -3.8718 -3.0894 -3.0734 1.6762 1.6870 1.7294 1.7355 1.8484 1.8571 3.7604 3.7646 3.9069 3.9147 3.9806 3.9872 4.0906 4.1036 4.2496 4.2692 4.4082 4.4157 4.5412 4.5492 4.7250 4.7336 6.5441 6.5486 8.1751 8.1845 8.8085 8.8124 9.2491 9.2527 9.5838 9.5898 9.8366 9.8395 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 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 = 0.2500 0.0032-0.5327 ( 6838 PWs) bands (ev): -21.4808 -21.4807 -21.4025 -21.4024 -20.8177 -20.8176 -20.7366 -20.7365 -11.5673 -11.5652 -10.9718 -10.9667 -10.8852 -10.8832 -10.8420 -10.8402 -6.8553 -6.7725 -6.6442 -6.5685 -6.4714 -6.3605 -6.2073 -6.1260 -5.4891 -5.4204 -5.1711 -5.1320 -5.0022 -4.8294 -4.7966 -4.6786 -4.4482 -4.3945 -4.3020 -4.2136 -4.1024 -4.0661 -3.9129 -3.8700 -3.1513 -3.1432 1.6535 1.6574 1.7437 1.7485 1.8338 1.8361 3.7190 3.7244 3.8789 3.8883 3.9305 3.9350 4.0642 4.0728 4.2872 4.2955 4.4479 4.4633 4.6005 4.6157 4.7929 4.7962 6.6378 6.6406 8.1032 8.1074 8.7140 8.7193 9.2772 9.2808 9.5721 9.5749 9.9044 9.9064 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 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 = 0.2500 0.0032-0.2823 ( 6852 PWs) bands (ev): -21.5856 -21.5855 -21.5065 -21.5064 -20.6845 -20.6844 -20.6189 -20.6188 -11.5793 -11.5773 -10.9544 -10.9480 -10.9234 -10.9220 -10.8225 -10.8198 -7.0641 -6.9989 -6.8505 -6.7936 -6.2230 -6.1665 -5.8504 -5.8188 -5.5755 -5.5193 -5.2992 -5.2287 -5.0515 -4.9794 -4.8392 -4.7652 -4.5901 -4.4553 -4.3848 -4.2835 -3.8896 -3.8579 -3.7458 -3.7174 -3.1877 -3.1769 1.6645 1.6684 1.7159 1.7239 1.8796 1.8831 3.6554 3.6603 3.7846 3.7878 3.8754 3.8768 4.1408 4.1487 4.3382 4.3389 4.4579 4.4625 4.6726 4.6809 4.8373 4.8400 6.4945 6.4975 8.0672 8.0718 8.7887 8.7923 9.1394 9.1420 9.4101 9.4124 10.1413 10.1420 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 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 = 0.2500 0.2532-0.0637 ( 6841 PWs) bands (ev): -21.6354 -21.6354 -21.5594 -21.5594 -20.6245 -20.6245 -20.5497 -20.5497 -11.6731 -11.6723 -10.9037 -10.9009 -10.8956 -10.8954 -10.7897 -10.7893 -7.0648 -7.0512 -7.0086 -6.9898 -6.0928 -6.0295 -5.8414 -5.7473 -5.4734 -5.4670 -5.4048 -5.3643 -5.0360 -5.0276 -4.9821 -4.9660 -4.5246 -4.4833 -4.3064 -4.2850 -3.8739 -3.8683 -3.7030 -3.6978 -3.0500 -3.0464 1.6915 1.6917 1.7178 1.7253 1.8215 1.8226 3.7023 3.7046 3.7759 3.7781 3.9908 3.9975 4.1452 4.1460 4.3333 4.3336 4.3484 4.3492 4.6692 4.6768 4.7002 4.7024 6.5201 6.5202 8.1046 8.1057 8.9765 8.9813 9.1720 9.1731 9.2900 9.2923 10.4858 10.4922 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 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 = 0.2500 0.2532 0.1868 ( 6845 PWs) bands (ev): -21.5882 -21.5881 -21.5031 -21.5030 -20.6835 -20.6833 -20.6204 -20.6203 -11.6644 -11.6642 -10.9134 -10.9116 -10.8782 -10.8768 -10.7977 -10.7976 -7.0293 -6.9548 -6.9016 -6.8539 -6.2817 -6.1755 -5.8722 -5.7170 -5.5944 -5.4237 -5.3534 -5.3118 -5.0307 -5.0139 -4.9045 -4.8356 -4.5545 -4.5137 -4.3137 -4.3086 -3.9371 -3.9226 -3.7619 -3.7362 -2.9717 -2.9540 1.7015 1.7015 1.7318 1.7351 1.8116 1.8172 3.7931 3.7961 3.8333 3.8364 4.0209 4.0363 4.0453 4.0545 4.3427 4.3444 4.3558 4.3568 4.5424 4.5501 4.6442 4.6478 6.4812 6.4881 8.1544 8.1612 8.9802 8.9830 9.2376 9.2423 9.4190 9.4211 10.2711 10.2718 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 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 = 0.2500 0.2532 0.4372 ( 6831 PWs) bands (ev): -21.4837 -21.4837 -21.3993 -21.3992 -20.8090 -20.8089 -20.7450 -20.7449 -11.6327 -11.6326 -10.9064 -10.9040 -10.8931 -10.8927 -10.8249 -10.8230 -6.8222 -6.7413 -6.6125 -6.5502 -6.5098 -6.4103 -6.2316 -6.1341 -5.4566 -5.3739 -5.2569 -5.2109 -4.8960 -4.8445 -4.7992 -4.6611 -4.4999 -4.4368 -4.2618 -4.2188 -4.1213 -4.0875 -3.9358 -3.8917 -3.0800 -3.0564 1.6794 1.6865 1.7104 1.7136 1.7890 1.7964 3.8808 3.8891 3.9084 3.9112 3.9811 3.9850 4.0488 4.0515 4.3082 4.3162 4.3476 4.3510 4.6698 4.6787 4.6998 4.7020 6.5035 6.5101 8.2849 8.2958 8.9926 8.9990 9.1049 9.1049 9.5098 9.5181 9.8389 9.8397 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 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 = 0.2500 0.2532-0.5645 ( 6849 PWs) bands (ev): -21.4761 -21.4760 -21.4067 -21.4066 -20.8180 -20.8179 -20.7362 -20.7362 -11.6200 -11.6196 -10.9437 -10.9436 -10.8899 -10.8881 -10.8121 -10.8103 -6.8101 -6.7772 -6.6167 -6.5663 -6.4614 -6.4116 -6.1899 -6.1135 -5.4245 -5.3592 -5.1581 -5.1231 -5.0251 -4.8115 -4.7792 -4.7273 -4.5292 -4.4261 -4.3012 -4.2189 -4.1266 -4.0482 -3.9001 -3.8704 -3.2050 -3.1940 1.6425 1.6486 1.6837 1.6919 1.7933 1.7951 3.8150 3.8183 3.9046 3.9070 3.9683 3.9697 4.1209 4.1262 4.3328 4.3330 4.3847 4.3871 4.7670 4.7693 4.8139 4.8197 6.5871 6.5897 8.2903 8.2927 8.7040 8.7091 9.1680 9.1701 9.4453 9.4493 9.9029 9.9032 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 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 = 0.2500 0.2532-0.3141 ( 6851 PWs) bands (ev): -21.5792 -21.5791 -21.5118 -21.5117 -20.6948 -20.6946 -20.6095 -20.6094 -11.6465 -11.6455 -10.9380 -10.9378 -10.8879 -10.8859 -10.7974 -10.7968 -7.0440 -6.9851 -6.8666 -6.8025 -6.1929 -6.1779 -5.8177 -5.7757 -5.5596 -5.5150 -5.2966 -5.2938 -5.0194 -4.9677 -4.8505 -4.7925 -4.5238 -4.4967 -4.4097 -4.3721 -3.8976 -3.8671 -3.7070 -3.6941 -3.2160 -3.2092 1.6520 1.6553 1.6867 1.6967 1.8054 1.8115 3.7335 3.7378 3.8349 3.8359 3.9300 3.9360 4.1728 4.1766 4.3642 4.3655 4.3752 4.3795 4.7601 4.7634 4.8334 4.8385 6.6386 6.6391 8.0875 8.0925 8.8813 8.8841 9.0318 9.0327 9.2804 9.2834 10.0751 10.0757 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 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 = 0.2500-0.4969 0.0318 ( 6853 PWs) bands (ev): -21.6195 -21.6195 -21.5757 -21.5757 -20.6210 -20.6210 -20.5526 -20.5526 -11.7376 -11.7368 -10.9074 -10.9037 -10.8543 -10.8528 -10.7480 -10.7467 -7.0540 -7.0412 -7.0133 -6.9986 -6.1007 -6.0438 -5.8095 -5.7515 -5.5904 -5.5032 -5.3794 -5.2845 -5.1227 -5.1030 -4.9324 -4.9074 -4.5199 -4.4870 -4.3166 -4.2853 -3.9016 -3.8733 -3.7099 -3.7010 -2.9616 -2.9478 1.5898 1.5935 1.7545 1.7600 1.8155 1.8173 3.7586 3.7619 3.8472 3.8496 4.0209 4.0314 4.0947 4.1006 4.2162 4.2182 4.3539 4.3594 4.5407 4.5505 4.7539 4.7635 6.7627 6.7652 8.1077 8.1130 8.9574 8.9595 9.1659 9.1680 9.3554 9.3567 10.3915 10.4002 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 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 = 0.2500-0.4969 0.2823 ( 6857 PWs) bands (ev): -21.5728 -21.5727 -21.5190 -21.5189 -20.6803 -20.6802 -20.6229 -20.6227 -11.7176 -11.7163 -10.8863 -10.8839 -10.8766 -10.8732 -10.7665 -10.7645 -7.0585 -6.9787 -6.8827 -6.8328 -6.2948 -6.1607 -5.8969 -5.7430 -5.6053 -5.4823 -5.3473 -5.2653 -5.0679 -5.0016 -4.8442 -4.8080 -4.5361 -4.4848 -4.3285 -4.2754 -3.9123 -3.8983 -3.7765 -3.7575 -2.9840 -2.9645 1.6237 1.6307 1.6916 1.6946 1.8116 1.8175 3.8037 3.8057 3.8667 3.8763 3.9524 3.9657 4.0401 4.0494 4.2193 4.2291 4.4297 4.4367 4.5154 4.5186 4.7712 4.7777 6.6997 6.7084 8.2037 8.2112 8.8918 8.8929 9.2186 9.2203 9.4399 9.4421 10.3978 10.4010 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 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 = 0.2500-0.4969 0.5327 ( 6861 PWs) bands (ev): -21.4760 -21.4759 -21.4071 -21.4070 -20.8048 -20.8047 -20.7489 -20.7488 -11.6739 -11.6725 -10.9345 -10.9320 -10.8675 -10.8636 -10.7764 -10.7755 -6.8933 -6.7972 -6.6486 -6.5803 -6.5018 -6.3733 -6.2132 -6.0755 -5.4548 -5.3511 -5.2401 -5.1485 -4.9250 -4.8332 -4.7510 -4.6818 -4.4763 -4.4141 -4.2764 -4.2016 -4.0592 -4.0467 -3.9580 -3.9191 -3.1217 -3.1027 1.5880 1.5915 1.6548 1.6607 1.7975 1.8037 3.8306 3.8338 3.9268 3.9339 3.9852 3.9918 4.0235 4.0322 4.2476 4.2565 4.4201 4.4224 4.6575 4.6614 4.8469 4.8523 6.5760 6.5837 8.3951 8.4012 8.8145 8.8176 9.2691 9.2716 9.4848 9.4910 9.9051 9.9122 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 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 = 0.2500-0.4969-0.4691 ( 6856 PWs) bands (ev): -21.4725 -21.4724 -21.4105 -21.4104 -20.8091 -20.8090 -20.7446 -20.7445 -11.6671 -11.6662 -10.9679 -10.9658 -10.8622 -10.8580 -10.7607 -10.7588 -6.8471 -6.7948 -6.6262 -6.5972 -6.5049 -6.3893 -6.2084 -6.0813 -5.4294 -5.3445 -5.1452 -5.1157 -4.9867 -4.8061 -4.7848 -4.7058 -4.4888 -4.4084 -4.3045 -4.2287 -4.0922 -4.0261 -3.9312 -3.9054 -3.1805 -3.1708 1.5496 1.5529 1.6677 1.6745 1.7953 1.7974 3.8620 3.8654 3.9411 3.9440 3.9937 3.9969 4.0955 4.1064 4.2133 4.2189 4.4322 4.4354 4.7376 4.7429 4.8634 4.8697 6.5753 6.5798 8.4988 8.5028 8.6678 8.6721 9.2038 9.2045 9.4592 9.4624 9.8753 9.8796 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 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 = 0.2500-0.4969-0.2186 ( 6856 PWs) bands (ev): -21.5686 -21.5685 -21.5228 -21.5228 -20.6873 -20.6871 -20.6162 -20.6161 -11.7087 -11.7079 -10.9440 -10.9406 -10.8562 -10.8523 -10.7477 -10.7460 -6.9951 -6.9633 -6.8982 -6.8590 -6.2315 -6.1673 -5.8328 -5.7718 -5.5974 -5.5043 -5.3040 -5.2496 -5.0725 -5.0124 -4.8280 -4.7650 -4.6025 -4.5084 -4.3922 -4.3100 -3.8969 -3.8633 -3.7532 -3.7269 -3.1018 -3.0797 1.5631 1.5643 1.7134 1.7213 1.8054 1.8084 3.8171 3.8249 3.9007 3.9060 3.9991 4.0091 4.1518 4.1570 4.1996 4.2104 4.3582 4.3622 4.6900 4.6987 4.8094 4.8215 6.7046 6.7102 8.2031 8.2070 8.9286 8.9339 9.1099 9.1121 9.3116 9.3125 10.0947 10.0964 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 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 = 0.2500-0.2468-0.0000 ( 6856 PWs) bands (ev): -21.6283 -21.6283 -21.5678 -21.5678 -20.6075 -20.6075 -20.5654 -20.5654 -11.6724 -11.6708 -10.9187 -10.9103 -10.8852 -10.8833 -10.7927 -10.7873 -7.0771 -7.0639 -6.9790 -6.9626 -6.0893 -6.0580 -5.7695 -5.7454 -5.6244 -5.5638 -5.2740 -5.2593 -5.1581 -5.1440 -4.8891 -4.8726 -4.5759 -4.4841 -4.3575 -4.2648 -3.8475 -3.8071 -3.7249 -3.7203 -3.0419 -3.0177 1.6555 1.6599 1.7505 1.7559 1.8351 1.8362 3.6768 3.6804 3.7915 3.7980 3.9979 4.0040 4.0774 4.0867 4.3036 4.3088 4.4719 4.4833 4.5269 4.5358 4.7933 4.8019 6.4800 6.4820 8.1203 8.1242 8.9505 8.9574 9.1584 9.1635 9.4016 9.4050 10.5871 10.5983 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 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 = 0.2500-0.2468 0.2504 ( 6859 PWs) bands (ev): -21.5772 -21.5771 -21.5154 -21.5153 -20.6742 -20.6741 -20.6285 -20.6284 -11.6536 -11.6516 -10.9527 -10.9470 -10.8563 -10.8538 -10.8015 -10.7978 -7.0346 -6.9719 -6.8812 -6.8372 -6.2541 -6.1619 -5.8717 -5.8070 -5.6118 -5.5052 -5.3146 -5.1837 -5.0930 -5.0217 -4.8156 -4.7635 -4.6216 -4.4749 -4.3718 -4.2457 -3.8922 -3.8317 -3.8095 -3.7409 -3.0797 -3.0533 1.6405 1.6461 1.7301 1.7349 1.8177 1.8210 3.7309 3.7352 3.8368 3.8441 3.9445 3.9462 4.0414 4.0500 4.3090 4.3163 4.4737 4.4811 4.5676 4.5754 4.7999 4.8084 6.5468 6.5526 8.1721 8.1770 8.8614 8.8667 9.1768 9.1789 9.4639 9.4657 10.1466 10.1485 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 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 = 0.2500-0.2468 0.5009 ( 6851 PWs) bands (ev): -21.4776 -21.4775 -21.4058 -21.4057 -20.8087 -20.8086 -20.7450 -20.7449 -11.6214 -11.6187 -10.9816 -10.9771 -10.8599 -10.8560 -10.7933 -10.7926 -6.8838 -6.7941 -6.6580 -6.5945 -6.5090 -6.3550 -6.2267 -6.0835 -5.5007 -5.4089 -5.1621 -5.1180 -4.9694 -4.8275 -4.7737 -4.6372 -4.4631 -4.3495 -4.3169 -4.2280 -4.0740 -4.0251 -3.9511 -3.8988 -3.1328 -3.1169 1.5818 1.5884 1.7432 1.7477 1.7871 1.7942 3.7457 3.7500 3.8852 3.8932 3.9882 3.9964 4.0473 4.0613 4.2370 4.2477 4.4305 4.4324 4.6530 4.6540 4.7921 4.8011 6.6042 6.6111 8.2976 8.3036 8.6878 8.6930 9.2938 9.2956 9.6236 9.6263 9.8535 9.8555 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 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 = 0.2500-0.2468-0.5009 ( 6851 PWs) bands (ev): -21.4776 -21.4775 -21.4058 -21.4057 -20.8087 -20.8086 -20.7450 -20.7449 -11.6214 -11.6187 -10.9816 -10.9771 -10.8599 -10.8560 -10.7933 -10.7926 -6.8838 -6.7941 -6.6580 -6.5945 -6.5090 -6.3550 -6.2267 -6.0835 -5.5007 -5.4089 -5.1621 -5.1180 -4.9694 -4.8275 -4.7737 -4.6372 -4.4631 -4.3495 -4.3169 -4.2280 -4.0740 -4.0251 -3.9511 -3.8988 -3.1328 -3.1169 1.5818 1.5884 1.7432 1.7477 1.7871 1.7942 3.7457 3.7500 3.8852 3.8932 3.9882 3.9964 4.0473 4.0613 4.2370 4.2477 4.4305 4.4324 4.6530 4.6540 4.7921 4.8011 6.6042 6.6111 8.2976 8.3036 8.6878 8.6930 9.2938 9.2956 9.6236 9.6263 9.8535 9.8555 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 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 = 0.2500-0.2468-0.2504 ( 6859 PWs) bands (ev): -21.5772 -21.5771 -21.5154 -21.5153 -20.6742 -20.6741 -20.6285 -20.6284 -11.6536 -11.6516 -10.9527 -10.9470 -10.8563 -10.8538 -10.8015 -10.7978 -7.0346 -6.9719 -6.8812 -6.8372 -6.2541 -6.1619 -5.8717 -5.8070 -5.6118 -5.5052 -5.3146 -5.1837 -5.0930 -5.0217 -4.8156 -4.7635 -4.6216 -4.4749 -4.3718 -4.2457 -3.8922 -3.8317 -3.8095 -3.7409 -3.0797 -3.0533 1.6405 1.6461 1.7301 1.7349 1.8177 1.8210 3.7309 3.7352 3.8368 3.8441 3.9445 3.9462 4.0414 4.0500 4.3090 4.3163 4.4737 4.4811 4.5676 4.5754 4.7999 4.8084 6.5468 6.5526 8.1721 8.1770 8.8614 8.8667 9.1768 9.1789 9.4639 9.4657 10.1466 10.1485 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 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 =-0.5000-0.0064 0.0637 ( 6880 PWs) bands (ev): -21.6222 -21.6222 -21.5742 -21.5742 -20.6063 -20.6063 -20.5663 -20.5663 -11.6563 -11.6563 -10.9894 -10.9894 -10.8613 -10.8613 -10.7497 -10.7497 -7.0628 -7.0628 -7.0099 -7.0099 -6.0885 -6.0885 -5.7968 -5.7968 -5.5600 -5.5600 -5.2675 -5.2675 -5.1230 -5.1230 -4.8568 -4.8568 -4.5110 -4.5110 -4.2922 -4.2922 -3.8411 -3.8411 -3.7257 -3.7257 -3.0309 -3.0309 1.5495 1.5495 1.7737 1.7737 1.9195 1.9195 3.6437 3.6437 3.7534 3.7534 4.0132 4.0132 4.0849 4.0849 4.2897 4.2897 4.3553 4.3553 4.5697 4.5697 4.8232 4.8232 6.6500 6.6500 7.9901 7.9901 9.0195 9.0195 9.1976 9.1976 9.3475 9.3475 10.4568 10.4568 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 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 =-0.5000-0.0064 0.3141 ( 6854 PWs) bands (ev): -21.5735 -21.5734 -21.5193 -21.5192 -20.6747 -20.6746 -20.6279 -20.6278 -11.6414 -11.6403 -10.9763 -10.9750 -10.8817 -10.8774 -10.7614 -10.7595 -7.0474 -6.9779 -6.9015 -6.8413 -6.2442 -6.1695 -5.8879 -5.7894 -5.6125 -5.4851 -5.2538 -5.1884 -5.1301 -5.0195 -4.8031 -4.7484 -4.5805 -4.5261 -4.3178 -4.2968 -3.8791 -3.8424 -3.7954 -3.7720 -3.0716 -3.0578 1.5730 1.5800 1.7317 1.7348 1.8886 1.8908 3.7384 3.7420 3.8271 3.8324 3.9123 3.9239 4.1333 4.1413 4.2696 4.2746 4.3416 4.3491 4.5932 4.5982 4.8341 4.8421 6.6510 6.6556 8.0810 8.0879 8.9452 8.9484 9.2579 9.2595 9.3234 9.3268 10.1217 10.1248 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 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 =-0.5000-0.0064 0.5645 ( 6852 PWs) bands (ev): -21.4769 -21.4768 -21.4066 -21.4065 -20.8082 -20.8081 -20.7456 -20.7454 -11.6155 -11.6147 -10.9514 -10.9489 -10.9019 -10.8973 -10.7911 -10.7894 -6.8426 -6.7911 -6.6496 -6.6013 -6.4540 -6.3958 -6.2051 -6.1587 -5.4533 -5.3682 -5.1792 -5.0902 -4.9897 -4.8149 -4.7589 -4.6914 -4.4721 -4.4216 -4.2906 -4.2411 -4.0742 -4.0027 -3.9713 -3.9264 -3.1286 -3.1192 1.6135 1.6173 1.6875 1.6909 1.8429 1.8453 3.8332 3.8373 3.8799 3.8826 3.9237 3.9306 4.0857 4.0929 4.3230 4.3302 4.4101 4.4203 4.5182 4.5301 4.8717 4.8753 6.6132 6.6162 8.3178 8.3239 8.7392 8.7422 9.3349 9.3388 9.5010 9.5029 9.7742 9.7771 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 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 =-0.5000 0.2437 0.0318 ( 6853 PWs) bands (ev): -21.6195 -21.6195 -21.5757 -21.5757 -20.6210 -20.6210 -20.5526 -20.5526 -11.7376 -11.7368 -10.9074 -10.9037 -10.8543 -10.8528 -10.7480 -10.7467 -7.0540 -7.0412 -7.0133 -6.9986 -6.1007 -6.0438 -5.8095 -5.7515 -5.5904 -5.5032 -5.3794 -5.2845 -5.1227 -5.1030 -4.9324 -4.9074 -4.5199 -4.4870 -4.3166 -4.2853 -3.9016 -3.8733 -3.7099 -3.7010 -2.9616 -2.9478 1.5898 1.5935 1.7545 1.7600 1.8155 1.8173 3.7586 3.7619 3.8472 3.8496 4.0209 4.0314 4.0947 4.1006 4.2162 4.2182 4.3539 4.3594 4.5407 4.5505 4.7539 4.7635 6.7627 6.7652 8.1077 8.1130 8.9574 8.9595 9.1659 9.1680 9.3554 9.3567 10.3915 10.4002 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 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 =-0.5000 0.2437 0.2823 ( 6857 PWs) bands (ev): -21.5728 -21.5727 -21.5190 -21.5189 -20.6803 -20.6802 -20.6229 -20.6227 -11.7176 -11.7163 -10.8863 -10.8839 -10.8766 -10.8732 -10.7665 -10.7645 -7.0585 -6.9787 -6.8827 -6.8328 -6.2948 -6.1607 -5.8969 -5.7430 -5.6053 -5.4823 -5.3473 -5.2653 -5.0679 -5.0016 -4.8442 -4.8080 -4.5361 -4.4848 -4.3285 -4.2754 -3.9123 -3.8983 -3.7765 -3.7575 -2.9840 -2.9645 1.6237 1.6307 1.6916 1.6946 1.8116 1.8175 3.8037 3.8057 3.8667 3.8763 3.9524 3.9657 4.0401 4.0494 4.2193 4.2291 4.4297 4.4367 4.5154 4.5186 4.7712 4.7777 6.6997 6.7084 8.2037 8.2112 8.8918 8.8929 9.2186 9.2203 9.4399 9.4421 10.3978 10.4010 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 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 =-0.5000 0.2437 0.5327 ( 6861 PWs) bands (ev): -21.4760 -21.4759 -21.4071 -21.4070 -20.8048 -20.8047 -20.7489 -20.7488 -11.6739 -11.6725 -10.9345 -10.9320 -10.8675 -10.8636 -10.7764 -10.7755 -6.8933 -6.7972 -6.6486 -6.5803 -6.5018 -6.3733 -6.2132 -6.0755 -5.4548 -5.3511 -5.2401 -5.1485 -4.9250 -4.8332 -4.7510 -4.6818 -4.4763 -4.4141 -4.2764 -4.2016 -4.0592 -4.0467 -3.9580 -3.9191 -3.1217 -3.1027 1.5880 1.5915 1.6548 1.6607 1.7975 1.8037 3.8306 3.8338 3.9268 3.9339 3.9852 3.9918 4.0235 4.0322 4.2476 4.2565 4.4201 4.4224 4.6575 4.6614 4.8469 4.8523 6.5760 6.5837 8.3951 8.4012 8.8145 8.8176 9.2691 9.2716 9.4848 9.4910 9.9051 9.9122 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 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 =-0.5000 0.2437-0.4691 ( 6856 PWs) bands (ev): -21.4725 -21.4724 -21.4105 -21.4104 -20.8091 -20.8090 -20.7446 -20.7445 -11.6671 -11.6662 -10.9679 -10.9658 -10.8622 -10.8580 -10.7607 -10.7588 -6.8471 -6.7948 -6.6262 -6.5972 -6.5049 -6.3893 -6.2084 -6.0813 -5.4294 -5.3445 -5.1452 -5.1157 -4.9867 -4.8061 -4.7848 -4.7058 -4.4888 -4.4084 -4.3045 -4.2287 -4.0922 -4.0261 -3.9312 -3.9054 -3.1805 -3.1708 1.5496 1.5529 1.6677 1.6745 1.7953 1.7974 3.8620 3.8654 3.9411 3.9440 3.9938 3.9969 4.0955 4.1064 4.2133 4.2189 4.4322 4.4354 4.7376 4.7429 4.8634 4.8697 6.5753 6.5798 8.4988 8.5028 8.6678 8.6721 9.2038 9.2045 9.4592 9.4624 9.8753 9.8796 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 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 =-0.5000 0.2437-0.2186 ( 6856 PWs) bands (ev): -21.5686 -21.5685 -21.5228 -21.5228 -20.6873 -20.6871 -20.6162 -20.6161 -11.7087 -11.7079 -10.9440 -10.9406 -10.8562 -10.8523 -10.7477 -10.7460 -6.9951 -6.9633 -6.8982 -6.8590 -6.2315 -6.1673 -5.8328 -5.7718 -5.5974 -5.5043 -5.3040 -5.2496 -5.0725 -5.0124 -4.8280 -4.7650 -4.6025 -4.5084 -4.3922 -4.3100 -3.8969 -3.8633 -3.7532 -3.7269 -3.1018 -3.0797 1.5631 1.5643 1.7134 1.7213 1.8054 1.8084 3.8171 3.8249 3.9007 3.9060 3.9991 4.0091 4.1518 4.1570 4.1996 4.2104 4.3582 4.3622 4.6900 4.6987 4.8094 4.8215 6.7046 6.7102 8.2031 8.2070 8.9286 8.9339 9.1099 9.1121 9.3116 9.3125 10.0947 10.0964 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 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 =-0.5000-0.5064 0.1273 ( 6838 PWs) bands (ev): -21.6164 -21.6164 -21.5773 -21.5773 -20.6313 -20.6313 -20.5433 -20.5433 -11.8032 -11.8032 -10.8694 -10.8694 -10.8223 -10.8223 -10.7359 -10.7359 -7.0394 -7.0394 -6.9936 -6.9936 -6.0583 -6.0583 -5.7657 -5.7657 -5.5399 -5.5399 -5.3807 -5.3807 -5.0998 -5.0998 -4.9931 -4.9931 -4.4987 -4.4987 -4.3068 -4.3068 -3.9197 -3.9197 -3.6935 -3.6935 -2.8830 -2.8830 1.6264 1.6264 1.6542 1.6542 1.8156 1.8156 3.9330 3.9330 3.9642 3.9642 4.0367 4.0367 4.0873 4.0873 4.1391 4.1391 4.2825 4.2825 4.5372 4.5372 4.7048 4.7048 6.8802 6.8802 8.3083 8.3083 8.8843 8.8843 8.9946 8.9946 9.4441 9.4441 10.3985 10.3987 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 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 =-0.5000-0.5064 0.3778 ( 6818 PWs) bands (ev): -21.5679 -21.5678 -21.5226 -21.5225 -20.6913 -20.6911 -20.6128 -20.6127 -11.7726 -11.7723 -10.9062 -10.9047 -10.8183 -10.8180 -10.7421 -10.7410 -7.0172 -6.9502 -6.8838 -6.8483 -6.2803 -6.1572 -5.8564 -5.7205 -5.5607 -5.5152 -5.3726 -5.3281 -5.0412 -4.9985 -4.8607 -4.8343 -4.5406 -4.5021 -4.3559 -4.3141 -3.9187 -3.9042 -3.7408 -3.7401 -3.0056 -2.9879 1.5991 1.6040 1.6229 1.6258 1.8025 1.8063 3.9435 3.9494 3.9600 3.9680 4.0049 4.0130 4.0598 4.0664 4.1499 4.1565 4.3405 4.3420 4.6770 4.6811 4.7434 4.7444 6.7607 6.7697 8.3639 8.3718 8.9105 8.9115 8.9846 8.9854 9.4437 9.4486 10.2699 10.2708 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 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 =-0.5000-0.5064 0.6282 ( 6862 PWs) bands (ev): -21.4715 -21.4714 -21.4111 -21.4110 -20.8059 -20.8058 -20.7478 -20.7477 -11.7177 -11.7175 -10.9671 -10.9664 -10.8116 -10.8114 -10.7509 -10.7504 -6.8968 -6.8091 -6.6367 -6.5653 -6.5156 -6.3888 -6.1866 -6.0380 -5.4112 -5.3310 -5.2224 -5.1745 -4.9238 -4.8174 -4.7478 -4.7354 -4.4566 -4.4498 -4.2380 -4.2173 -4.0908 -4.0520 -3.9136 -3.9092 -3.1706 -3.1593 1.5521 1.5542 1.5808 1.5825 1.7894 1.7922 3.8987 3.8999 3.9610 3.9617 3.9862 3.9902 4.0733 4.0782 4.2040 4.2054 4.4507 4.4523 4.8165 4.8169 4.8407 4.8431 6.5503 6.5561 8.4425 8.4478 8.9740 8.9756 9.1169 9.1178 9.3965 9.4026 9.9638 9.9683 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 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 5.5776 ev ! total energy = -378.40782395 Ry Harris-Foulkes estimate = -378.40782395 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.40715497 Ry hartree contribution = 90.69492550 Ry xc contribution = -111.46842759 Ry ewald contribution = -237.22716689 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Rb4CO4.save init_run : 10.78s CPU 27.42s WALL ( 1 calls) electrons : 399.92s CPU 409.76s WALL ( 1 calls) Called by init_run: wfcinit : 7.97s CPU 9.00s WALL ( 1 calls) potinit : 0.68s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 345.66s CPU 351.95s WALL ( 16 calls) sum_band : 46.05s CPU 47.09s WALL ( 16 calls) v_of_rho : 0.37s CPU 1.51s WALL ( 17 calls) v_h : 0.03s CPU 0.15s WALL ( 17 calls) v_xc : 0.34s CPU 0.92s WALL ( 17 calls) newd : 7.29s CPU 7.69s WALL ( 17 calls) mix_rho : 0.52s CPU 1.72s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.86s WALL ( 1386 calls) cegterg : 332.98s CPU 338.96s WALL ( 672 calls) Called by sum_band: sum_band:bec : 4.80s CPU 4.91s WALL ( 672 calls) addusdens : 2.90s CPU 2.90s WALL ( 16 calls) Called by *egterg: h_psi : 161.83s CPU 164.55s WALL ( 3109 calls) s_psi : 21.52s CPU 21.75s WALL ( 3109 calls) g_psi : 0.38s CPU 0.44s WALL ( 2395 calls) cdiaghg : 97.82s CPU 97.39s WALL ( 3067 calls) cegterg:over : 24.97s CPU 24.32s WALL ( 2395 calls) cegterg:upda : 7.04s CPU 7.70s WALL ( 2395 calls) cegterg:last : 3.41s CPU 3.61s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 118.50s CPU 120.27s WALL ( 3109 calls) h_psi:vnl : 43.01s CPU 43.78s WALL ( 3109 calls) add_vuspsi : 16.84s CPU 17.68s WALL ( 3109 calls) General routines calbec : 35.77s CPU 35.49s WALL ( 3781 calls) fft : 1.19s CPU 2.48s WALL ( 511 calls) ffts : 0.07s CPU 0.09s WALL ( 132 calls) fftw : 130.75s CPU 133.45s WALL ( 630476 calls) interpolate : 0.36s CPU 0.52s WALL ( 132 calls) Parallel routines fft_scatter : 84.88s CPU 86.17s WALL ( 631119 calls) PWSCF : 7m 3.07s CPU 8m13.37s WALL This run was terminated on: 0:41:55 10Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=