Program PWSCF v.5.1.1 starts on 25Nov2015 at 12:17:18 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 33 19 5 1538 669 105 Max 34 20 6 1549 689 114 Sum 1629 945 279 74233 32653 5293 bravais-lattice index = 14 lattice parameter (alat) = 8.2189 a.u. unit-cell volume = 750.2025 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 8.218873 celldm(2)= 1.000000 celldm(3)= 1.496031 celldm(4)= 0.218773 celldm(5)= 0.218773 celldm(6)= 0.349081 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.349081 0.937092 0.000000 ) a(3) = ( 0.327291 0.227341 1.441980 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.372516 -0.168243 ) b(2) = ( 0.000000 1.067131 -0.168243 ) b(3) = ( 0.000000 0.000000 0.693491 ) 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) Bi 5.00 208.98040 Bi( 1.00) B 3.00 10.81100 B( 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= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1733727), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3467454), wk = 0.0069444 k( 4) = ( 0.0000000 0.1778551 -0.0280404), wk = 0.0138889 k( 5) = ( 0.0000000 0.1778551 0.1453323), wk = 0.0138889 k( 6) = ( 0.0000000 0.1778551 -0.3747859), wk = 0.0138889 k( 7) = ( 0.0000000 0.1778551 -0.2014132), wk = 0.0138889 k( 8) = ( 0.0000000 0.3557102 -0.0560809), wk = 0.0138889 k( 9) = ( 0.0000000 0.3557102 0.1172918), wk = 0.0138889 k( 10) = ( 0.0000000 0.3557102 -0.4028263), wk = 0.0138889 k( 11) = ( 0.0000000 0.3557102 -0.2294536), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5335653 0.0841213), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5335653 0.2574940), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5335653 -0.2626241), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0620859 -0.0280404), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0620859 0.1453323), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0620859 -0.3747859), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0620859 -0.2014132), wk = 0.0138889 k( 19) = ( 0.1666667 0.1157692 -0.0560809), wk = 0.0138889 k( 20) = ( 0.1666667 0.1157692 0.1172918), wk = 0.0138889 k( 21) = ( 0.1666667 0.1157692 -0.4028263), wk = 0.0138889 k( 22) = ( 0.1666667 0.1157692 -0.2294536), wk = 0.0138889 k( 23) = ( 0.1666667 0.2936243 -0.0841213), wk = 0.0138889 k( 24) = ( 0.1666667 0.2936243 0.0892514), wk = 0.0138889 k( 25) = ( 0.1666667 0.2936243 -0.4308668), wk = 0.0138889 k( 26) = ( 0.1666667 0.2936243 -0.2574940), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5956512 0.0560809), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5956512 0.2294536), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5956512 -0.2906646), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5956512 -0.1172918), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4177961 0.0280404), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4177961 0.2014132), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4177961 -0.3187050), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4177961 -0.1453323), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2399410 0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2399410 0.1733727), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2399410 -0.3467454), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2399410 -0.1733727), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1241718 -0.0560809), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1241718 0.1172918), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1241718 -0.4028263), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1241718 -0.2294536), wk = 0.0138889 k( 43) = ( 0.3333333 0.0536833 -0.0841213), wk = 0.0138889 k( 44) = ( 0.3333333 0.0536833 0.0892514), wk = 0.0138889 k( 45) = ( 0.3333333 0.0536833 -0.4308668), wk = 0.0138889 k( 46) = ( 0.3333333 0.0536833 -0.2574940), wk = 0.0138889 k( 47) = ( 0.3333333 0.2315384 -0.1121618), wk = 0.0138889 k( 48) = ( 0.3333333 0.2315384 0.0612110), wk = 0.0138889 k( 49) = ( 0.3333333 0.2315384 -0.4589072), wk = 0.0138889 k( 50) = ( 0.3333333 0.2315384 -0.2855345), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6577372 0.0280404), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6577372 0.2014132), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6577372 -0.3187050), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6577372 -0.1453323), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4798820 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4798820 0.1733727), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4798820 -0.3467454), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4798820 -0.1733727), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3020269 -0.0280404), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3020269 0.1453323), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3020269 -0.3747859), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3020269 -0.2014132), wk = 0.0138889 k( 63) = ( -0.5000000 0.1862578 0.0841213), wk = 0.0069444 k( 64) = ( -0.5000000 0.1862578 0.2574940), wk = 0.0138889 k( 65) = ( -0.5000000 0.1862578 -0.2626241), wk = 0.0069444 k( 66) = ( -0.5000000 0.3641129 0.0560809), wk = 0.0138889 k( 67) = ( -0.5000000 0.3641129 0.2294536), wk = 0.0138889 k( 68) = ( -0.5000000 0.3641129 -0.2906646), wk = 0.0138889 k( 69) = ( -0.5000000 0.3641129 -0.1172918), wk = 0.0138889 k( 70) = ( -0.5000000 0.5419680 0.0280404), wk = 0.0138889 k( 71) = ( -0.5000000 0.5419680 0.2014132), wk = 0.0138889 k( 72) = ( -0.5000000 0.5419680 -0.3187050), wk = 0.0138889 k( 73) = ( -0.5000000 0.5419680 -0.1453323), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3473076 0.1682426), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3473076 0.3416154), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3473076 -0.1785028), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 74233 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32653 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 184, 60) NL pseudopotentials 0.20 Mb ( 92, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1546) G-vector shells 0.01 Mb ( 1481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 184, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.26 Mb ( 142, 2, 60) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99829, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 59.8 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 88.6 secs total energy = -224.91747069 Ry Harris-Foulkes estimate = -225.85890373 Ry estimated scf accuracy < 2.32643533 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 106.4 secs total energy = -224.95624218 Ry Harris-Foulkes estimate = -225.13776410 Ry estimated scf accuracy < 0.38293899 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 3.1 total cpu time spent up to now is 140.0 secs total energy = -225.19454239 Ry Harris-Foulkes estimate = -225.28593004 Ry estimated scf accuracy < 0.25020203 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 155.4 secs total energy = -225.17394030 Ry Harris-Foulkes estimate = -225.21094084 Ry estimated scf accuracy < 0.07104760 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 194.0 secs total energy = -225.23552162 Ry Harris-Foulkes estimate = -225.25582975 Ry estimated scf accuracy < 0.11415604 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 negative rho (up, down): 1.043E-05 0.000E+00 total cpu time spent up to now is 210.6 secs total energy = -225.20311446 Ry Harris-Foulkes estimate = -225.23650891 Ry estimated scf accuracy < 0.07081663 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.3 negative rho (up, down): 9.634E-06 0.000E+00 total cpu time spent up to now is 237.4 secs total energy = -225.21763955 Ry Harris-Foulkes estimate = -225.21763472 Ry estimated scf accuracy < 0.00129341 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 4.0 negative rho (up, down): 1.196E-05 0.000E+00 total cpu time spent up to now is 281.8 secs total energy = -225.22249853 Ry Harris-Foulkes estimate = -225.22273539 Ry estimated scf accuracy < 0.00160556 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.0 negative rho (up, down): 5.109E-05 0.000E+00 total cpu time spent up to now is 297.3 secs total energy = -225.22235569 Ry Harris-Foulkes estimate = -225.22251537 Ry estimated scf accuracy < 0.00117209 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.0 negative rho (up, down): 5.037E-05 0.000E+00 total cpu time spent up to now is 341.1 secs total energy = -225.22493644 Ry Harris-Foulkes estimate = -225.22521586 Ry estimated scf accuracy < 0.00965207 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 8.417E-05 0.000E+00 total cpu time spent up to now is 360.5 secs total energy = -225.22429754 Ry Harris-Foulkes estimate = -225.22495437 Ry estimated scf accuracy < 0.00927018 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.7 negative rho (up, down): 8.685E-05 0.000E+00 total cpu time spent up to now is 380.5 secs total energy = -225.22469018 Ry Harris-Foulkes estimate = -225.22436156 Ry estimated scf accuracy < 0.00767939 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 8.990E-05 0.000E+00 total cpu time spent up to now is 399.2 secs total energy = -225.22479659 Ry Harris-Foulkes estimate = -225.22470662 Ry estimated scf accuracy < 0.00840676 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 9.001E-05 0.000E+00 total cpu time spent up to now is 419.8 secs total energy = -225.22469000 Ry Harris-Foulkes estimate = -225.22480246 Ry estimated scf accuracy < 0.00859142 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 9.026E-05 0.000E+00 total cpu time spent up to now is 435.0 secs total energy = -225.22457969 Ry Harris-Foulkes estimate = -225.22469255 Ry estimated scf accuracy < 0.00833372 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 9.504E-05 0.000E+00 total cpu time spent up to now is 454.3 secs total energy = -225.21977757 Ry Harris-Foulkes estimate = -225.22458130 Ry estimated scf accuracy < 0.00803629 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.0 negative rho (up, down): 9.252E-05 0.000E+00 total cpu time spent up to now is 498.1 secs total energy = -225.22220270 Ry Harris-Foulkes estimate = -225.22270973 Ry estimated scf accuracy < 0.00146792 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 1.0 negative rho (up, down): 9.538E-05 0.000E+00 total cpu time spent up to now is 517.1 secs total energy = -225.22188557 Ry Harris-Foulkes estimate = -225.22223929 Ry estimated scf accuracy < 0.00059745 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 3.0 negative rho (up, down): 7.696E-05 0.000E+00 total cpu time spent up to now is 547.5 secs total energy = -225.22216231 Ry Harris-Foulkes estimate = -225.22229660 Ry estimated scf accuracy < 0.00027172 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 3.1 negative rho (up, down): 7.099E-05 0.000E+00 total cpu time spent up to now is 569.3 secs total energy = -225.22220865 Ry Harris-Foulkes estimate = -225.22220919 Ry estimated scf accuracy < 0.00000873 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.5 negative rho (up, down): 7.156E-05 0.000E+00 total cpu time spent up to now is 602.8 secs total energy = -225.22221663 Ry Harris-Foulkes estimate = -225.22221914 Ry estimated scf accuracy < 0.00000728 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 negative rho (up, down): 7.429E-05 0.000E+00 total cpu time spent up to now is 618.0 secs total energy = -225.22221702 Ry Harris-Foulkes estimate = -225.22221714 Ry estimated scf accuracy < 0.00000192 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 3.6 negative rho (up, down): 7.447E-05 0.000E+00 total cpu time spent up to now is 648.8 secs total energy = -225.22221852 Ry Harris-Foulkes estimate = -225.22221880 Ry estimated scf accuracy < 0.00000508 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 1.0 negative rho (up, down): 7.515E-05 0.000E+00 total cpu time spent up to now is 663.9 secs total energy = -225.22221635 Ry Harris-Foulkes estimate = -225.22221852 Ry estimated scf accuracy < 0.00000452 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 3.0 negative rho (up, down): 7.481E-05 0.000E+00 total cpu time spent up to now is 691.1 secs total energy = -225.22221721 Ry Harris-Foulkes estimate = -225.22221721 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-11, avg # of iterations = 4.0 negative rho (up, down): 7.488E-05 0.000E+00 total cpu time spent up to now is 729.2 secs total energy = -225.22221719 Ry Harris-Foulkes estimate = -225.22221727 Ry estimated scf accuracy < 0.00000022 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-11, avg # of iterations = 4.1 negative rho (up, down): 7.486E-05 0.000E+00 total cpu time spent up to now is 756.7 secs total energy = -225.22221719 Ry Harris-Foulkes estimate = -225.22221721 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.3 negative rho (up, down): 7.488E-05 0.000E+00 total cpu time spent up to now is 779.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4063 PWs) bands (ev): -16.3830 -16.3830 -15.0079 -15.0079 -14.3875 -14.3875 -13.7974 -13.7974 -13.7142 -13.7142 -13.3298 -13.3298 -5.2622 -5.2622 -4.5338 -4.5338 -3.4772 -3.4772 -2.7775 -2.7775 -2.7250 -2.7250 -1.1862 -1.1862 -0.2733 -0.2733 0.0811 0.0811 0.3114 0.3114 1.1577 1.1577 1.4919 1.4919 1.9059 1.9059 2.2176 2.2176 2.3197 2.3197 2.4306 2.4306 2.8002 2.8002 2.9606 2.9606 3.1875 3.1875 3.3408 3.3408 8.2243 8.2243 9.9272 9.9272 10.4892 10.4892 10.9115 10.9115 12.2095 12.2095 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 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 0.1734 ( 4060 PWs) bands (ev): -16.3309 -16.3281 -15.2343 -15.2253 -14.1777 -14.1693 -13.8203 -13.8182 -13.6725 -13.6690 -13.3917 -13.3866 -5.2210 -5.2143 -4.7079 -4.7069 -3.2958 -3.2783 -2.9373 -2.9026 -2.5989 -2.5615 -1.1137 -1.0676 -0.3771 -0.3316 -0.0387 0.1286 0.3668 0.4861 0.6563 0.8450 1.3115 1.4559 1.6664 1.6928 2.2974 2.2997 2.4967 2.4984 2.6577 2.6700 2.8934 2.9362 2.9894 2.9953 3.1466 3.1527 3.4406 3.4443 7.9209 7.9748 9.6973 9.8497 10.3896 10.7106 11.0907 11.1165 12.1480 12.2944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3467 ( 4066 PWs) bands (ev): -16.2636 -16.2636 -15.4079 -15.4079 -14.0064 -14.0064 -13.8429 -13.8429 -13.5477 -13.5477 -13.5355 -13.5355 -5.1367 -5.1367 -4.8909 -4.8909 -3.1151 -3.1151 -2.9853 -2.9853 -2.5106 -2.5106 -1.0046 -1.0046 -0.3680 -0.3680 -0.1078 -0.1078 0.4803 0.4803 0.6051 0.6051 1.2457 1.2457 1.5459 1.5459 2.3244 2.3244 2.4959 2.4959 2.7148 2.7148 2.9661 2.9661 3.1248 3.1248 3.3150 3.3150 3.5272 3.5272 7.6548 7.6548 9.6472 9.6472 10.5566 10.5566 11.4266 11.4266 12.1207 12.1207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1779-0.0280 ( 4074 PWs) bands (ev): -16.3038 -16.3027 -15.0125 -15.0062 -14.3829 -14.3779 -13.8670 -13.8647 -13.7303 -13.7271 -13.3780 -13.3708 -5.3200 -5.3148 -4.6808 -4.6740 -3.3620 -3.3500 -2.7519 -2.7357 -2.4892 -2.4704 -1.3327 -1.2480 -0.4515 -0.4045 -0.0412 0.0372 0.3315 0.3601 1.0820 1.1295 1.5030 1.5846 1.7047 1.7590 2.3215 2.3425 2.4038 2.4352 2.5814 2.6108 2.7972 2.8146 2.9837 2.9921 3.1600 3.1632 3.3602 3.3635 7.9795 8.3910 9.6229 9.9384 10.4556 10.6340 11.1803 11.2325 12.1308 12.2616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1779 0.1453 ( 4066 PWs) bands (ev): -16.2677 -16.2645 -15.1654 -15.1582 -14.2210 -14.2134 -13.9067 -13.9048 -13.7286 -13.7262 -13.3797 -13.3772 -5.3707 -5.3592 -4.6447 -4.6430 -3.2845 -3.2622 -2.8467 -2.8122 -2.4253 -2.4048 -1.3090 -1.2489 -0.3939 -0.3490 -0.1309 -0.0339 0.2950 0.4178 0.7672 0.8969 1.4825 1.5336 1.7814 1.8003 2.2054 2.2123 2.4764 2.4916 2.6578 2.6650 2.9259 2.9346 3.0287 3.0652 3.1476 3.1655 3.4457 3.4480 7.8897 8.1974 9.6589 9.8250 10.4969 10.6274 11.2824 11.2996 12.1023 12.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1779-0.3748 ( 4060 PWs) bands (ev): -16.1947 -16.1932 -15.3558 -15.3516 -14.1168 -14.1114 -13.8822 -13.8799 -13.6433 -13.6363 -13.4654 -13.4616 -5.3549 -5.3407 -4.7634 -4.7617 -3.0708 -3.0457 -2.9097 -2.8790 -2.4846 -2.4619 -1.1632 -1.1212 -0.4984 -0.4422 -0.1336 -0.0328 0.4794 0.5300 0.6909 0.7055 1.2363 1.3014 1.6419 1.7098 2.2731 2.2783 2.4543 2.4664 2.6624 2.6702 2.9449 2.9571 3.0943 3.1149 3.3448 3.3664 3.4986 3.5051 7.6904 7.9730 9.5878 9.7772 10.5730 10.6361 11.5158 11.5448 12.0526 12.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1779-0.2014 ( 4071 PWs) bands (ev): -16.2425 -16.2400 -15.2356 -15.2257 -14.2344 -14.2294 -13.8537 -13.8526 -13.6436 -13.6368 -13.4589 -13.4498 -5.2939 -5.2863 -4.8132 -4.8053 -3.1596 -3.1465 -2.8409 -2.8141 -2.5315 -2.4903 -1.1789 -1.0943 -0.5396 -0.4910 -0.0506 0.0619 0.4606 0.5188 0.7897 0.8290 1.2737 1.3490 1.7948 1.8634 2.2078 2.2228 2.4192 2.4228 2.7024 2.7054 2.9066 2.9444 2.9969 3.0037 3.2459 3.2723 3.4295 3.4317 7.7893 8.1491 9.5690 9.8897 10.5071 10.7391 11.3442 11.3480 12.1082 12.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557-0.0561 ( 4092 PWs) bands (ev): -16.1104 -16.1089 -15.0357 -15.0273 -14.4414 -14.4357 -13.9561 -13.9522 -13.7424 -13.7392 -13.4701 -13.4613 -5.5687 -5.5614 -4.7260 -4.7174 -3.1440 -3.1204 -2.6639 -2.6538 -2.2991 -2.2732 -1.2112 -1.1354 -0.6144 -0.5817 -0.0620 0.0032 0.2752 0.3462 0.7618 0.8195 1.4317 1.4830 1.6384 1.7038 2.3293 2.3542 2.4227 2.4609 2.5248 2.5493 2.9767 2.9856 3.1112 3.1174 3.3187 3.3549 3.4848 3.5193 7.9184 8.3980 9.4318 9.8264 10.6390 10.9169 11.5490 11.5740 12.0215 12.1851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557 0.1173 ( 4073 PWs) bands (ev): -16.0916 -16.0888 -15.0740 -15.0692 -14.4433 -14.4390 -13.9751 -13.9715 -13.7285 -13.7275 -13.4341 -13.4292 -5.7024 -5.6934 -4.5029 -4.5006 -3.0896 -3.0792 -2.7361 -2.7151 -2.2092 -2.2057 -1.3910 -1.3026 -0.6103 -0.5319 -0.2537 -0.1835 0.2676 0.3786 0.6936 0.7414 1.4310 1.4684 1.9554 1.9784 2.2452 2.2644 2.4040 2.4189 2.6877 2.7099 2.9033 2.9283 3.0668 3.0950 3.3261 3.3447 3.5189 3.5537 7.9705 8.3124 9.5208 9.7521 10.7372 10.9481 11.5158 11.5380 11.9831 12.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557-0.4028 ( 4062 PWs) bands (ev): -16.0339 -16.0323 -15.2073 -15.2009 -14.4502 -14.4444 -13.9164 -13.9134 -13.6868 -13.6830 -13.4420 -13.4409 -5.7558 -5.7433 -4.4533 -4.4525 -2.9359 -2.8942 -2.7968 -2.7834 -2.4326 -2.4134 -1.2596 -1.2061 -0.5690 -0.5229 -0.1452 -0.1269 0.3515 0.4630 0.6126 0.6555 1.1974 1.2825 1.8971 1.9530 2.1555 2.1765 2.3743 2.3860 2.7972 2.8214 2.9377 2.9623 3.0939 3.1181 3.4079 3.4122 3.5167 3.5466 7.9616 8.2935 9.5798 9.7671 10.7836 10.8978 11.6116 11.6579 11.9219 12.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557-0.2295 ( 4078 PWs) bands (ev): -16.0577 -16.0556 -15.1664 -15.1578 -14.4474 -14.4467 -13.8906 -13.8895 -13.6915 -13.6853 -13.4892 -13.4826 -5.6388 -5.6264 -4.6652 -4.6534 -2.9930 -2.9698 -2.7170 -2.6879 -2.4995 -2.4681 -1.1007 -1.0410 -0.5987 -0.5544 0.0288 0.0824 0.4390 0.4773 0.6469 0.7103 1.1210 1.2092 1.5990 1.6725 2.2236 2.2375 2.4130 2.4293 2.7907 2.8147 2.9524 2.9668 3.0421 3.0565 3.4077 3.4179 3.5218 3.5504 7.9015 8.3630 9.5086 9.8419 10.6933 10.8920 11.6281 11.6538 12.0133 12.0766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5336 0.0841 ( 4088 PWs) bands (ev): -15.9831 -15.9831 -15.0682 -15.0682 -14.5117 -14.5117 -13.9507 -13.9507 -13.7456 -13.7456 -13.5176 -13.5176 -5.7035 -5.7035 -4.7040 -4.7040 -3.1045 -3.1045 -2.6021 -2.6021 -2.2010 -2.2010 -0.9195 -0.9195 -0.6684 -0.6684 -0.0212 -0.0212 0.2303 0.2303 0.6585 0.6585 1.3118 1.3118 1.5660 1.5660 2.2458 2.2458 2.4787 2.4787 2.5462 2.5462 2.9823 2.9823 3.1514 3.1514 3.4190 3.4190 3.7641 3.7641 8.1506 8.1506 9.5972 9.5972 10.8377 10.8377 11.7313 11.7313 12.0165 12.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5336 0.2575 ( 4082 PWs) bands (ev): -15.9622 -15.9602 -15.0597 -15.0579 -14.6222 -14.6156 -13.9320 -13.9292 -13.7213 -13.7184 -13.4827 -13.4789 -5.8332 -5.8287 -4.4963 -4.4889 -2.9997 -2.9941 -2.6492 -2.6305 -2.3093 -2.3012 -1.1290 -1.0811 -0.6737 -0.6079 -0.0631 0.0273 0.2597 0.3447 0.5885 0.5947 1.1263 1.1970 1.7259 1.7801 2.2576 2.2712 2.3925 2.4016 2.7412 2.7740 2.9061 2.9209 3.1714 3.1836 3.4141 3.4177 3.6914 3.7155 8.1517 8.2206 9.6303 9.6493 10.8949 10.9603 11.6474 11.7139 11.9041 11.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5336-0.2626 ( 4080 PWs) bands (ev): -15.9378 -15.9378 -15.0464 -15.0464 -14.7154 -14.7154 -13.9244 -13.9244 -13.6994 -13.6994 -13.4399 -13.4399 -5.9305 -5.9305 -4.2966 -4.2966 -2.8021 -2.8021 -2.7425 -2.7425 -2.4413 -2.4413 -1.2647 -1.2647 -0.6232 -0.6232 0.0509 0.0509 0.2390 0.2390 0.5008 0.5008 1.1843 1.1843 1.9431 1.9431 2.2044 2.2044 2.3611 2.3611 2.6895 2.6895 3.0952 3.0952 3.2148 3.2148 3.3982 3.3982 3.6075 3.6075 8.2214 8.2214 9.6857 9.6857 11.0383 11.0383 11.6127 11.6127 11.8497 11.8497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0621-0.0280 ( 4074 PWs) bands (ev): -16.3038 -16.3027 -15.0125 -15.0062 -14.3829 -14.3779 -13.8670 -13.8647 -13.7303 -13.7271 -13.3780 -13.3708 -5.3200 -5.3148 -4.6808 -4.6740 -3.3620 -3.3500 -2.7519 -2.7357 -2.4892 -2.4704 -1.3327 -1.2480 -0.4515 -0.4045 -0.0412 0.0372 0.3315 0.3601 1.0820 1.1295 1.5030 1.5846 1.7047 1.7590 2.3215 2.3425 2.4038 2.4352 2.5814 2.6108 2.7972 2.8146 2.9837 2.9921 3.1600 3.1632 3.3602 3.3635 7.9795 8.3910 9.6229 9.9384 10.4556 10.6340 11.1803 11.2325 12.1308 12.2616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0621 0.1453 ( 4066 PWs) bands (ev): -16.2677 -16.2645 -15.1654 -15.1582 -14.2210 -14.2134 -13.9067 -13.9048 -13.7286 -13.7262 -13.3797 -13.3772 -5.3707 -5.3592 -4.6447 -4.6430 -3.2845 -3.2622 -2.8467 -2.8122 -2.4253 -2.4048 -1.3090 -1.2489 -0.3939 -0.3490 -0.1309 -0.0339 0.2950 0.4178 0.7672 0.8969 1.4825 1.5336 1.7814 1.8003 2.2054 2.2123 2.4764 2.4916 2.6578 2.6650 2.9259 2.9346 3.0287 3.0652 3.1476 3.1655 3.4457 3.4480 7.8897 8.1974 9.6589 9.8250 10.4969 10.6274 11.2824 11.2996 12.1023 12.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0621-0.3748 ( 4060 PWs) bands (ev): -16.1947 -16.1932 -15.3558 -15.3516 -14.1168 -14.1114 -13.8822 -13.8799 -13.6433 -13.6363 -13.4654 -13.4616 -5.3549 -5.3407 -4.7634 -4.7617 -3.0708 -3.0457 -2.9097 -2.8790 -2.4846 -2.4619 -1.1632 -1.1212 -0.4984 -0.4422 -0.1336 -0.0328 0.4794 0.5300 0.6909 0.7055 1.2363 1.3014 1.6419 1.7098 2.2731 2.2783 2.4543 2.4664 2.6624 2.6702 2.9449 2.9571 3.0943 3.1149 3.3448 3.3664 3.4986 3.5051 7.6904 7.9730 9.5878 9.7772 10.5730 10.6361 11.5158 11.5448 12.0526 12.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0621-0.2014 ( 4071 PWs) bands (ev): -16.2425 -16.2400 -15.2356 -15.2257 -14.2344 -14.2294 -13.8537 -13.8526 -13.6436 -13.6368 -13.4589 -13.4498 -5.2939 -5.2863 -4.8132 -4.8053 -3.1596 -3.1465 -2.8409 -2.8141 -2.5315 -2.4903 -1.1789 -1.0943 -0.5396 -0.4910 -0.0506 0.0619 0.4606 0.5188 0.7897 0.8290 1.2737 1.3490 1.7948 1.8634 2.2078 2.2228 2.4192 2.4228 2.7024 2.7054 2.9066 2.9444 2.9969 3.0037 3.2459 3.2723 3.4295 3.4317 7.7893 8.1491 9.5690 9.8897 10.5071 10.7391 11.3442 11.3480 12.1082 12.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1158-0.0561 ( 4086 PWs) bands (ev): -16.2480 -16.2458 -15.0010 -14.9937 -14.3747 -14.3659 -13.9475 -13.9466 -13.7120 -13.7023 -13.4350 -13.4213 -5.3832 -5.3680 -4.7519 -4.7430 -3.2757 -3.2688 -2.6291 -2.6099 -2.2752 -2.2627 -1.3218 -1.1709 -0.6736 -0.5506 -0.0644 0.0074 0.3017 0.3067 0.8996 1.0030 1.2669 1.3458 1.7213 1.8048 2.3234 2.3484 2.4832 2.4913 2.6317 2.6639 2.8981 2.9583 3.0379 3.0557 3.1358 3.1434 3.3320 3.3396 8.0043 8.3207 9.6532 10.0321 10.2853 10.5742 11.2997 11.3505 12.2318 12.4148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1158 0.1173 ( 4071 PWs) bands (ev): -16.2269 -16.2229 -15.1037 -15.0983 -14.2228 -14.2120 -13.9387 -13.9381 -13.8240 -13.8156 -13.4001 -13.3908 -5.3830 -5.3679 -4.7012 -4.6996 -3.2678 -3.2421 -2.6628 -2.6147 -2.3208 -2.3061 -1.4470 -1.3641 -0.4724 -0.3814 -0.0154 0.0373 0.3204 0.3854 0.5627 0.7136 1.4385 1.5552 1.7486 1.9217 2.1877 2.1989 2.4961 2.4988 2.6414 2.6448 2.9254 2.9390 2.9764 2.9817 3.1849 3.2233 3.4350 3.4449 7.9528 8.2854 9.7337 9.9358 10.3553 10.4013 11.3640 11.3954 12.1826 12.2319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1158-0.4028 ( 4066 PWs) bands (ev): -16.1463 -16.1438 -15.3189 -15.3113 -14.0988 -14.0971 -13.9400 -13.9374 -13.7539 -13.7502 -13.4358 -13.4330 -5.4246 -5.4057 -4.7411 -4.7350 -3.0452 -3.0151 -2.6846 -2.6721 -2.5141 -2.4759 -1.3402 -1.3006 -0.5586 -0.4367 -0.0538 0.0527 0.3622 0.4349 0.7642 0.8326 1.4411 1.4887 1.8110 1.8501 2.0376 2.0378 2.3674 2.3979 2.4621 2.4672 2.9148 2.9178 3.0510 3.0756 3.4382 3.4865 3.5000 3.5112 7.7388 8.0526 9.5481 9.8945 10.4441 10.5872 11.5956 11.6517 12.1407 12.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1158-0.2295 ( 4083 PWs) bands (ev): -16.1751 -16.1732 -15.2420 -15.2299 -14.2194 -14.2163 -13.9546 -13.9522 -13.5877 -13.5814 -13.5219 -13.5126 -5.4259 -5.4070 -4.7831 -4.7798 -3.0522 -3.0413 -2.7508 -2.7166 -2.3962 -2.3475 -1.1734 -1.0819 -0.7938 -0.6879 0.0301 0.0766 0.3453 0.3897 0.8652 0.8808 1.4864 1.5186 1.6360 1.7039 2.0532 2.0680 2.4245 2.4572 2.6142 2.6476 2.8914 2.9113 3.0150 3.0541 3.2544 3.3044 3.5087 3.5209 7.8188 8.0883 9.4821 9.9638 10.3528 10.8121 11.4784 11.4824 12.2472 12.4541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2936-0.0841 ( 4085 PWs) bands (ev): -16.0616 -16.0588 -15.0066 -14.9984 -14.4516 -14.4438 -14.0316 -14.0300 -13.7213 -13.7101 -13.5209 -13.5063 -5.7089 -5.6940 -4.6100 -4.6000 -3.1415 -3.1159 -2.4723 -2.4532 -2.0879 -2.0670 -1.2265 -1.0685 -0.8492 -0.7151 -0.2294 -0.1686 0.3821 0.4202 0.5246 0.6321 1.2575 1.2871 1.7244 1.7778 2.3244 2.3432 2.4106 2.4703 2.6344 2.6797 2.9585 2.9678 3.0816 3.0932 3.2345 3.2883 3.5499 3.6019 7.9346 8.3265 9.5276 9.8891 10.5165 10.7989 11.6179 11.6378 12.2394 12.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2936 0.0893 ( 4087 PWs) bands (ev): -16.0575 -16.0531 -15.0244 -15.0216 -14.4206 -14.4161 -13.9921 -13.9871 -13.8173 -13.8100 -13.4815 -13.4688 -5.6793 -5.6678 -4.5506 -4.5476 -3.1528 -3.1324 -2.4393 -2.4068 -2.1776 -2.1678 -1.4580 -1.3489 -0.5850 -0.4633 -0.3245 -0.2862 0.3804 0.4323 0.5063 0.5341 1.3607 1.3899 1.8454 1.8823 2.1957 2.3004 2.5520 2.5779 2.7214 2.7403 2.8291 2.8474 3.0125 3.0401 3.2424 3.2615 3.5753 3.6379 7.9619 8.3391 9.5982 9.7847 10.5905 10.7022 11.5744 11.6124 12.1566 12.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2936-0.4309 ( 4078 PWs) bands (ev): -15.9883 -15.9852 -15.1907 -15.1826 -14.4071 -14.4040 -13.9596 -13.9580 -13.7688 -13.7675 -13.4593 -13.4531 -5.7250 -5.7096 -4.5220 -4.5120 -3.0036 -2.9698 -2.6120 -2.5881 -2.3241 -2.2965 -1.3905 -1.3297 -0.5354 -0.4575 -0.1205 -0.0959 0.3353 0.4098 0.6352 0.6930 1.4257 1.4894 1.7128 1.7428 2.1161 2.1291 2.2072 2.2469 2.6228 2.6716 2.9222 2.9298 3.0884 3.1057 3.4380 3.4390 3.5825 3.6583 7.9261 8.2697 9.5758 9.8076 10.6046 10.7359 11.7641 11.8302 12.0740 12.1407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2936-0.2575 ( 4071 PWs) bands (ev): -15.9936 -15.9923 -15.1759 -15.1641 -14.4271 -14.4251 -14.0019 -13.9993 -13.6705 -13.6659 -13.5029 -13.4962 -5.7547 -5.7361 -4.5775 -4.5717 -2.9509 -2.9224 -2.6986 -2.6712 -2.2128 -2.1825 -1.1783 -1.1185 -0.7654 -0.6689 0.0075 0.0350 0.3771 0.4218 0.7009 0.7331 1.2905 1.3428 1.5208 1.5673 2.0413 2.0601 2.3834 2.4224 2.6684 2.6933 2.9305 2.9498 3.0398 3.0705 3.3874 3.4294 3.6310 3.6735 7.9026 8.2524 9.5189 9.8865 10.5342 10.8581 11.7634 11.7803 12.1939 12.3016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5957 0.0561 ( 4087 PWs) bands (ev): -15.8986 -15.8966 -15.0647 -15.0640 -14.5468 -14.5408 -13.9948 -13.9913 -13.7782 -13.7703 -13.5396 -13.5329 -5.8775 -5.8692 -4.5215 -4.5152 -3.0939 -3.0677 -2.4755 -2.4438 -2.0854 -2.0702 -1.1416 -1.0209 -0.7794 -0.7424 -0.2219 -0.1172 0.2968 0.3618 0.6413 0.6729 1.1890 1.2137 1.5600 1.6426 2.2534 2.2916 2.4479 2.4900 2.5904 2.6120 2.9307 2.9475 3.1419 3.1467 3.3979 3.4163 3.7686 3.7957 8.0596 8.2767 9.6243 9.7273 10.6625 10.8208 11.7908 11.8560 12.0353 12.0678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5957 0.2295 ( 4075 PWs) bands (ev): -15.8957 -15.8917 -15.0425 -15.0405 -14.5996 -14.5947 -13.9741 -13.9737 -13.7671 -13.7655 -13.5431 -13.5377 -5.8453 -5.8415 -4.4902 -4.4820 -3.0767 -3.0507 -2.4560 -2.4304 -2.1884 -2.1802 -1.2018 -1.1497 -0.7380 -0.6984 -0.1598 -0.0716 0.2308 0.3100 0.5632 0.6257 1.0724 1.1134 1.8034 1.8821 2.1836 2.2573 2.4885 2.4940 2.7880 2.8303 2.9599 2.9703 3.0377 3.0548 3.3184 3.3339 3.7380 3.7898 8.0319 8.3497 9.6528 9.6872 10.7589 10.8843 11.6608 11.6838 12.0135 12.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5957-0.2907 ( 4085 PWs) bands (ev): -15.8609 -15.8579 -15.0439 -15.0430 -14.7060 -14.7015 -13.9845 -13.9819 -13.7279 -13.7256 -13.4906 -13.4850 -5.8988 -5.8947 -4.3930 -4.3816 -3.0042 -2.9713 -2.6186 -2.6009 -2.1565 -2.1375 -1.3008 -1.2515 -0.6566 -0.6123 -0.0640 -0.0051 0.1880 0.2538 0.4950 0.5099 1.2428 1.2676 1.7767 1.8022 2.1303 2.1792 2.3619 2.3857 2.7490 2.7594 3.0075 3.0368 3.1898 3.1962 3.3729 3.3767 3.6588 3.7129 8.0778 8.3737 9.6845 9.7497 10.8653 10.9021 11.6748 11.6884 11.9317 11.9774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5957-0.1173 ( 4090 PWs) bands (ev): -15.8642 -15.8631 -15.0714 -15.0689 -14.6574 -14.6500 -13.9931 -13.9921 -13.7372 -13.7325 -13.4894 -13.4823 -5.9300 -5.9213 -4.4282 -4.4236 -2.9796 -2.9472 -2.6851 -2.6562 -2.0448 -2.0368 -1.1811 -1.0810 -0.8036 -0.7166 -0.1461 -0.0518 0.3109 0.3738 0.5870 0.6032 1.3124 1.3734 1.5554 1.5709 2.0473 2.0896 2.3701 2.4028 2.7527 2.7748 2.9440 2.9699 3.1180 3.1320 3.4832 3.4889 3.7194 3.7412 8.1043 8.2986 9.6937 9.7490 10.7579 10.8391 11.8203 11.8715 11.9515 11.9841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4178 0.0280 ( 4093 PWs) bands (ev): -15.9937 -15.9932 -15.0643 -15.0556 -14.4643 -14.4611 -13.9531 -13.9482 -13.8381 -13.8323 -13.4806 -13.4749 -5.7640 -5.7603 -4.5525 -4.5496 -3.1101 -3.0903 -2.5255 -2.4811 -2.2843 -2.2615 -1.3556 -1.2411 -0.9037 -0.8613 0.0605 0.1128 0.2399 0.3186 0.9523 0.9948 1.3207 1.3487 1.7860 1.8560 2.2310 2.2567 2.4883 2.5229 2.6622 2.6919 2.7626 2.7858 3.1318 3.1422 3.4274 3.4319 3.5021 3.5383 7.9299 8.4509 9.6075 9.8288 10.6209 10.8471 11.6272 11.6695 11.9317 12.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4178 0.2014 ( 4085 PWs) bands (ev): -15.9605 -15.9575 -15.1335 -15.1275 -14.4779 -14.4775 -13.9653 -13.9611 -13.7392 -13.7295 -13.5160 -13.5095 -5.7127 -5.7091 -4.6248 -4.6120 -3.0394 -3.0088 -2.7026 -2.6681 -2.2450 -2.2330 -1.2021 -1.1171 -0.7512 -0.7271 -0.0163 0.0319 0.2915 0.3575 0.7260 0.7564 1.1231 1.1984 1.8324 1.9425 2.2692 2.3275 2.3560 2.3709 2.8171 2.8280 2.9606 2.9789 3.1043 3.1095 3.3480 3.3605 3.5277 3.5442 7.9488 8.5037 9.6582 9.8671 10.6338 10.8755 11.5933 11.6076 11.8898 11.9507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4178-0.3187 ( 4076 PWs) bands (ev): -15.9307 -15.9278 -15.1701 -15.1662 -14.5120 -14.5052 -14.0128 -14.0096 -13.6511 -13.6476 -13.5076 -13.5039 -5.7574 -5.7514 -4.5574 -4.5453 -3.0277 -2.9762 -2.7391 -2.7351 -2.1319 -2.1196 -1.2790 -1.2164 -0.6457 -0.5810 -0.2891 -0.2453 0.3453 0.4289 0.5631 0.6061 1.2502 1.3661 1.8306 1.8955 2.2172 2.2565 2.4362 2.4574 2.8407 2.8572 3.0280 3.0401 3.1393 3.1511 3.3083 3.3216 3.5014 3.5149 8.0000 8.5224 9.7132 9.8981 10.7140 10.9060 11.5579 11.5725 11.8515 11.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4178-0.1453 ( 4090 PWs) bands (ev): -15.9684 -15.9664 -15.0945 -15.0884 -14.5072 -14.4985 -14.0154 -14.0143 -13.7364 -13.7302 -13.4678 -13.4613 -5.8037 -5.7993 -4.4890 -4.4865 -3.0689 -3.0496 -2.6623 -2.6285 -2.0870 -2.0746 -1.4098 -1.3044 -0.8633 -0.7951 -0.2561 -0.1797 0.3781 0.4591 0.7581 0.7910 1.5057 1.5882 1.8179 1.8337 2.1207 2.1628 2.4466 2.4722 2.7255 2.7461 2.9434 3.0047 3.1182 3.1289 3.3472 3.3611 3.5090 3.5293 7.9809 8.4648 9.6627 9.8610 10.6793 10.9310 11.6057 11.6197 11.8812 11.8994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2399 0.0000 ( 4082 PWs) bands (ev): -16.1993 -16.1992 -15.0290 -15.0205 -14.3858 -14.3842 -13.8764 -13.8762 -13.8190 -13.8178 -13.4042 -13.4006 -5.4943 -5.4926 -4.6206 -4.6188 -3.2927 -3.2846 -2.6230 -2.5630 -2.4180 -2.4173 -1.4805 -1.3949 -0.7493 -0.7407 0.0631 0.0783 0.3178 0.3722 1.2389 1.2844 1.5028 1.5048 2.0192 2.0700 2.2093 2.2106 2.4494 2.4796 2.5469 2.5571 2.8689 2.8739 2.9194 2.9227 3.2159 3.2214 3.4107 3.4113 7.8716 8.4579 9.6026 9.7965 10.5134 10.9321 11.3843 11.3852 11.9818 12.1250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2399 0.1734 ( 4086 PWs) bands (ev): -16.1560 -16.1533 -15.1719 -15.1644 -14.3022 -14.2970 -13.9342 -13.9312 -13.7121 -13.7044 -13.4397 -13.4329 -5.4725 -5.4685 -4.7021 -4.6965 -3.1833 -3.1645 -2.7968 -2.7495 -2.3325 -2.3185 -1.3324 -1.2473 -0.6537 -0.6102 -0.1491 -0.0839 0.3740 0.4627 0.9521 0.9770 1.4424 1.5335 1.7830 1.9210 2.2784 2.2820 2.3517 2.3996 2.6928 2.7029 2.9871 2.9984 3.0785 3.1096 3.1887 3.2089 3.4142 3.4154 7.8326 8.3638 9.6393 9.8549 10.5815 10.8502 11.4624 11.4718 11.9394 12.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2399-0.3467 ( 4084 PWs) bands (ev): -16.1024 -16.1002 -15.2981 -15.2976 -14.2395 -14.2327 -13.9638 -13.9637 -13.5749 -13.5731 -13.5215 -13.5190 -5.4429 -5.4422 -4.7836 -4.7765 -3.0337 -2.9633 -2.9441 -2.9425 -2.2901 -2.2896 -1.1832 -1.1237 -0.6069 -0.5874 -0.1461 -0.0848 0.3886 0.4845 0.6938 0.6989 1.3597 1.5148 1.6196 1.6327 2.3325 2.3347 2.4234 2.4292 2.8199 2.8263 2.9297 2.9347 3.2041 3.2084 3.2838 3.2870 3.4290 3.4341 7.8019 8.2932 9.6773 9.8411 10.6339 10.7553 11.5765 11.5887 11.9271 11.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2399-0.1734 ( 4086 PWs) bands (ev): -16.1560 -16.1533 -15.1719 -15.1644 -14.3022 -14.2970 -13.9342 -13.9312 -13.7121 -13.7044 -13.4397 -13.4329 -5.4725 -5.4685 -4.7021 -4.6965 -3.1833 -3.1645 -2.7968 -2.7495 -2.3325 -2.3185 -1.3324 -1.2473 -0.6537 -0.6102 -0.1491 -0.0839 0.3740 0.4627 0.9521 0.9770 1.4424 1.5335 1.7830 1.9210 2.2784 2.2820 2.3517 2.3996 2.6928 2.7029 2.9871 2.9984 3.0785 3.1096 3.1887 3.2089 3.4142 3.4154 7.8326 8.3638 9.6393 9.8549 10.5815 10.8502 11.4624 11.4718 11.9394 12.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1242-0.0561 ( 4092 PWs) bands (ev): -16.1104 -16.1089 -15.0357 -15.0273 -14.4414 -14.4357 -13.9561 -13.9522 -13.7424 -13.7392 -13.4701 -13.4613 -5.5687 -5.5614 -4.7260 -4.7174 -3.1440 -3.1204 -2.6639 -2.6538 -2.2991 -2.2732 -1.2112 -1.1354 -0.6144 -0.5817 -0.0620 0.0032 0.2752 0.3462 0.7618 0.8195 1.4317 1.4830 1.6384 1.7038 2.3293 2.3542 2.4227 2.4609 2.5248 2.5493 2.9767 2.9856 3.1112 3.1174 3.3187 3.3549 3.4848 3.5193 7.9184 8.3980 9.4318 9.8264 10.6390 10.9169 11.5490 11.5740 12.0215 12.1851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1242 0.1173 ( 4073 PWs) bands (ev): -16.0916 -16.0888 -15.0740 -15.0692 -14.4433 -14.4390 -13.9751 -13.9715 -13.7285 -13.7275 -13.4341 -13.4292 -5.7024 -5.6934 -4.5029 -4.5006 -3.0896 -3.0792 -2.7361 -2.7151 -2.2092 -2.2057 -1.3910 -1.3026 -0.6103 -0.5319 -0.2537 -0.1835 0.2676 0.3786 0.6936 0.7414 1.4310 1.4684 1.9554 1.9784 2.2452 2.2644 2.4040 2.4189 2.6877 2.7099 2.9033 2.9283 3.0668 3.0950 3.3261 3.3447 3.5189 3.5537 7.9705 8.3124 9.5208 9.7521 10.7372 10.9481 11.5158 11.5380 11.9831 12.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1242-0.4028 ( 4062 PWs) bands (ev): -16.0339 -16.0323 -15.2073 -15.2009 -14.4502 -14.4444 -13.9164 -13.9134 -13.6868 -13.6830 -13.4420 -13.4409 -5.7558 -5.7433 -4.4533 -4.4525 -2.9359 -2.8942 -2.7968 -2.7834 -2.4326 -2.4134 -1.2596 -1.2061 -0.5690 -0.5229 -0.1452 -0.1269 0.3515 0.4630 0.6126 0.6555 1.1974 1.2825 1.8971 1.9530 2.1555 2.1765 2.3743 2.3860 2.7972 2.8214 2.9377 2.9623 3.0939 3.1181 3.4079 3.4122 3.5167 3.5466 7.9616 8.2935 9.5798 9.7671 10.7836 10.8978 11.6116 11.6579 11.9219 12.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1242-0.2295 ( 4078 PWs) bands (ev): -16.0577 -16.0556 -15.1664 -15.1578 -14.4474 -14.4467 -13.8906 -13.8895 -13.6915 -13.6853 -13.4892 -13.4826 -5.6388 -5.6264 -4.6652 -4.6534 -2.9930 -2.9698 -2.7170 -2.6879 -2.4995 -2.4681 -1.1007 -1.0410 -0.5987 -0.5544 0.0288 0.0824 0.4390 0.4773 0.6469 0.7103 1.1210 1.2092 1.5990 1.6725 2.2236 2.2375 2.4130 2.4293 2.7907 2.8147 2.9524 2.9668 3.0421 3.0565 3.4077 3.4179 3.5218 3.5504 7.9015 8.3630 9.5086 9.8419 10.6933 10.8920 11.6281 11.6538 12.0133 12.0766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0537-0.0841 ( 4085 PWs) bands (ev): -16.0616 -16.0588 -15.0066 -14.9984 -14.4516 -14.4438 -14.0316 -14.0300 -13.7213 -13.7101 -13.5209 -13.5063 -5.7089 -5.6940 -4.6100 -4.6000 -3.1415 -3.1159 -2.4723 -2.4532 -2.0879 -2.0670 -1.2265 -1.0685 -0.8492 -0.7151 -0.2294 -0.1686 0.3821 0.4202 0.5246 0.6321 1.2575 1.2871 1.7244 1.7778 2.3244 2.3432 2.4106 2.4703 2.6344 2.6797 2.9585 2.9678 3.0816 3.0932 3.2345 3.2883 3.5499 3.6019 7.9346 8.3265 9.5276 9.8891 10.5165 10.7989 11.6179 11.6378 12.2394 12.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0537 0.0893 ( 4087 PWs) bands (ev): -16.0575 -16.0531 -15.0244 -15.0216 -14.4206 -14.4161 -13.9921 -13.9871 -13.8173 -13.8100 -13.4815 -13.4688 -5.6793 -5.6678 -4.5506 -4.5476 -3.1528 -3.1324 -2.4393 -2.4068 -2.1776 -2.1678 -1.4580 -1.3489 -0.5850 -0.4633 -0.3245 -0.2862 0.3804 0.4323 0.5063 0.5341 1.3607 1.3899 1.8454 1.8823 2.1957 2.3004 2.5520 2.5779 2.7214 2.7403 2.8291 2.8474 3.0125 3.0401 3.2424 3.2615 3.5753 3.6379 7.9619 8.3391 9.5982 9.7847 10.5905 10.7022 11.5744 11.6124 12.1566 12.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0537-0.4309 ( 4078 PWs) bands (ev): -15.9883 -15.9852 -15.1907 -15.1826 -14.4071 -14.4040 -13.9596 -13.9580 -13.7688 -13.7675 -13.4593 -13.4531 -5.7250 -5.7096 -4.5220 -4.5120 -3.0036 -2.9698 -2.6120 -2.5881 -2.3241 -2.2965 -1.3905 -1.3297 -0.5354 -0.4575 -0.1205 -0.0959 0.3353 0.4098 0.6352 0.6930 1.4257 1.4894 1.7128 1.7428 2.1161 2.1291 2.2072 2.2469 2.6228 2.6716 2.9222 2.9298 3.0884 3.1057 3.4380 3.4390 3.5825 3.6583 7.9261 8.2697 9.5758 9.8076 10.6046 10.7359 11.7641 11.8302 12.0740 12.1407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0537-0.2575 ( 4071 PWs) bands (ev): -15.9936 -15.9923 -15.1759 -15.1641 -14.4270 -14.4251 -14.0019 -13.9993 -13.6705 -13.6659 -13.5029 -13.4962 -5.7547 -5.7361 -4.5775 -4.5717 -2.9509 -2.9224 -2.6986 -2.6712 -2.2128 -2.1825 -1.1783 -1.1185 -0.7654 -0.6689 0.0075 0.0350 0.3771 0.4218 0.7009 0.7331 1.2905 1.3428 1.5208 1.5673 2.0413 2.0601 2.3834 2.4224 2.6684 2.6933 2.9305 2.9498 3.0398 3.0705 3.3874 3.4294 3.6310 3.6735 7.9026 8.2524 9.5189 9.8865 10.5342 10.8581 11.7634 11.7803 12.1939 12.3016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2315-0.1122 ( 4097 PWs) bands (ev): -15.8684 -15.8653 -14.9890 -14.9805 -14.5860 -14.5844 -14.0982 -14.0921 -13.7470 -13.7331 -13.5683 -13.5562 -6.0304 -6.0169 -4.2665 -4.2596 -3.0864 -3.0720 -2.3886 -2.3690 -1.7619 -1.7579 -1.2615 -1.0329 -0.9023 -0.7892 -0.4006 -0.3471 0.2033 0.2990 0.3963 0.4066 1.2771 1.2838 1.6063 1.6609 2.0990 2.1031 2.4342 2.4907 2.8028 2.8355 2.9502 2.9585 3.0455 3.0769 3.3394 3.4018 3.7191 3.7881 7.9036 8.2258 9.6101 10.0126 10.4539 10.9048 11.8287 11.8357 12.4014 12.4853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2315 0.0612 ( 4100 PWs) bands (ev): -15.8832 -15.8781 -14.9626 -14.9612 -14.5692 -14.5646 -14.0237 -14.0205 -13.8659 -13.8547 -13.5632 -13.5476 -5.8787 -5.8683 -4.3958 -4.3850 -3.1211 -3.1161 -2.2824 -2.2736 -1.9383 -1.9005 -1.4401 -1.3263 -0.6993 -0.5162 -0.3414 -0.2493 0.1360 0.2325 0.4286 0.4545 1.2424 1.2460 1.5782 1.6346 2.3018 2.3637 2.5990 2.6178 2.7202 2.7506 2.8927 2.9050 3.0500 3.0748 3.1997 3.2390 3.7353 3.8272 7.9078 8.2763 9.6808 10.0326 10.4015 10.7070 11.7706 11.8131 12.2959 12.3883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2315-0.4589 ( 4105 PWs) bands (ev): -15.8175 -15.8131 -15.1128 -15.1066 -14.5372 -14.5357 -14.0613 -14.0574 -13.7974 -13.7937 -13.5288 -13.5174 -5.8145 -5.8017 -4.5055 -4.4888 -3.0410 -3.0219 -2.5849 -2.5663 -1.8983 -1.8634 -1.4078 -1.3399 -0.5588 -0.4092 -0.0927 -0.0485 0.0970 0.2194 0.7254 0.7792 1.1734 1.2086 1.4255 1.4774 2.0539 2.0751 2.4100 2.4250 2.5619 2.6906 2.9328 2.9667 3.1459 3.1550 3.3740 3.3763 3.7191 3.8281 7.9389 8.2851 9.6693 10.0015 10.4040 10.7004 11.9541 12.0769 12.2057 12.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2315-0.2855 ( 4084 PWs) bands (ev): -15.7973 -15.7968 -15.1435 -15.1309 -14.5551 -14.5498 -14.1091 -14.1064 -13.7114 -13.7063 -13.5260 -13.5199 -5.9834 -5.9665 -4.3485 -4.3466 -2.8989 -2.8806 -2.7778 -2.7480 -1.7892 -1.7704 -1.2034 -1.1248 -0.7390 -0.5965 -0.1768 -0.1508 0.2576 0.3738 0.5971 0.6088 1.2208 1.2337 1.5578 1.6252 1.7942 1.8236 2.2735 2.3259 2.6208 2.7320 2.9934 3.0322 3.1585 3.1622 3.4212 3.4762 3.7289 3.8008 7.9290 8.2387 9.5960 9.9740 10.4711 10.8883 11.9975 12.0150 12.2897 12.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6577 0.0280 ( 4086 PWs) bands (ev): -15.6650 -15.6627 -15.0798 -15.0769 -14.7020 -14.6985 -14.0585 -14.0529 -13.8154 -13.8069 -13.5614 -13.5563 -6.1831 -6.1763 -4.0896 -4.0853 -3.0213 -3.0107 -2.5331 -2.5205 -1.7773 -1.7314 -1.1550 -0.9951 -0.7103 -0.6403 -0.4273 -0.3222 0.0282 0.0923 0.6178 0.6336 1.0755 1.0903 1.5047 1.5421 1.9455 1.9567 2.4134 2.4420 2.8132 2.8344 2.9775 2.9872 3.1394 3.1457 3.5005 3.5299 3.8414 3.8821 7.9971 8.2080 9.7255 9.8918 10.6152 10.8372 11.9637 12.0232 12.2190 12.2631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6577 0.2014 ( 4098 PWs) bands (ev): -15.6871 -15.6825 -15.0278 -15.0272 -14.7118 -14.7109 -14.0455 -14.0417 -13.8202 -13.8157 -13.5983 -13.5925 -6.0350 -6.0293 -4.2705 -4.2567 -3.0708 -3.0683 -2.4711 -2.4530 -1.7434 -1.7068 -1.2631 -1.1657 -0.7157 -0.6196 -0.2639 -0.2119 -0.0087 0.0626 0.6265 0.6381 0.9303 0.9526 1.5242 1.5552 2.1822 2.2185 2.4908 2.5116 2.8176 2.8569 2.9956 3.0250 3.0551 3.0693 3.3586 3.3833 3.8590 3.9124 7.9622 8.2589 9.7177 9.8948 10.6114 10.8250 11.8514 11.8684 12.2197 12.2593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6577-0.3187 ( 4099 PWs) bands (ev): -15.6555 -15.6509 -15.0416 -15.0380 -14.7641 -14.7580 -14.0802 -14.0777 -13.7710 -13.7668 -13.5832 -13.5744 -5.9229 -5.9178 -4.4389 -4.4182 -3.0569 -3.0453 -2.5960 -2.5805 -1.6227 -1.5995 -1.3079 -1.2404 -0.5925 -0.4869 -0.2267 -0.1271 0.0751 0.1340 0.5141 0.5276 1.0870 1.1289 1.3580 1.3762 2.0579 2.0669 2.5376 2.5528 2.7641 2.7913 3.0688 3.0856 3.1509 3.1590 3.3221 3.3317 3.8129 3.8853 7.9981 8.2927 9.7554 9.8988 10.6315 10.7582 11.8926 11.9501 12.1394 12.2042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6577-0.1453 ( 4087 PWs) bands (ev): -15.6299 -15.6281 -15.0981 -15.0960 -14.7494 -14.7458 -14.0853 -14.0817 -13.7728 -13.7672 -13.5446 -13.5379 -6.0958 -6.0872 -4.2230 -4.2172 -2.9524 -2.9369 -2.7604 -2.7473 -1.6077 -1.5858 -1.1600 -1.0583 -0.6693 -0.5847 -0.3210 -0.2276 0.1219 0.1686 0.5500 0.5696 1.1578 1.1689 1.3734 1.4326 1.9085 1.9212 2.3060 2.3381 2.7994 2.8344 3.0409 3.0650 3.1490 3.1714 3.5268 3.5358 3.7943 3.8553 8.0284 8.2429 9.7616 9.8891 10.6445 10.7681 12.0251 12.0641 12.1667 12.2025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4799 0.0000 ( 4084 PWs) bands (ev): -15.7627 -15.7624 -15.1088 -15.1010 -14.5822 -14.5810 -14.0057 -14.0031 -13.8688 -13.8672 -13.5249 -13.5194 -6.0554 -6.0547 -4.2564 -4.2562 -3.0188 -3.0163 -2.4558 -2.4548 -2.1227 -2.0503 -1.3005 -1.1748 -0.8525 -0.8319 -0.0995 0.0538 0.1432 0.1440 0.9138 0.9296 0.9946 1.0085 1.7817 1.8225 1.9512 1.9625 2.5302 2.5325 2.7242 2.7245 2.9952 2.9962 3.1086 3.1104 3.4977 3.5049 3.6824 3.6871 8.0023 8.4069 9.8187 9.9057 10.5681 10.5912 11.8321 11.8431 12.0020 12.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4799 0.1734 ( 4093 PWs) bands (ev): -15.7486 -15.7460 -15.1105 -15.1049 -14.6140 -14.6085 -14.0679 -14.0630 -13.7768 -13.7695 -13.5450 -13.5387 -5.9644 -5.9619 -4.3858 -4.3722 -3.0094 -3.0014 -2.6178 -2.5950 -1.8579 -1.8307 -1.3398 -1.2221 -0.8026 -0.7712 -0.2224 -0.1511 0.2177 0.2870 0.6408 0.6652 1.1667 1.2057 1.6556 1.7029 2.1645 2.1759 2.4688 2.5040 2.7953 2.8349 2.9705 3.0015 3.0971 3.1320 3.4149 3.4290 3.6711 3.6756 8.0161 8.4703 9.8261 9.9417 10.5367 10.7027 11.7172 11.7570 11.9735 12.0347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4799-0.3467 ( 4074 PWs) bands (ev): -15.7330 -15.7289 -15.1130 -15.1126 -14.6379 -14.6371 -14.1023 -14.1022 -13.6911 -13.6886 -13.5770 -13.5758 -5.8545 -5.8539 -4.5358 -4.5111 -3.0141 -3.0041 -2.6352 -2.6334 -1.7267 -1.7248 -1.3748 -1.2790 -0.6349 -0.6102 -0.3970 -0.3855 0.3041 0.3896 0.4560 0.4597 1.3190 1.4146 1.5175 1.5205 2.2923 2.2996 2.4453 2.4498 2.9567 2.9586 2.9854 2.9872 3.1748 3.1751 3.2524 3.2617 3.6467 3.6511 8.0303 8.5305 9.8504 9.9690 10.5837 10.7305 11.6483 11.6639 11.9626 11.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4799-0.1734 ( 4093 PWs) bands (ev): -15.7486 -15.7460 -15.1105 -15.1049 -14.6140 -14.6085 -14.0679 -14.0630 -13.7768 -13.7695 -13.5450 -13.5387 -5.9644 -5.9619 -4.3858 -4.3722 -3.0094 -3.0014 -2.6178 -2.5950 -1.8579 -1.8307 -1.3398 -1.2221 -0.8026 -0.7712 -0.2224 -0.1511 0.2177 0.2870 0.6408 0.6652 1.1667 1.2057 1.6556 1.7029 2.1645 2.1759 2.4688 2.5040 2.7953 2.8349 2.9705 3.0015 3.0971 3.1320 3.4149 3.4290 3.6711 3.6756 8.0161 8.4703 9.8261 9.9417 10.5367 10.7027 11.7172 11.7570 11.9735 12.0347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020-0.0280 ( 4093 PWs) bands (ev): -15.9937 -15.9932 -15.0643 -15.0556 -14.4643 -14.4611 -13.9531 -13.9482 -13.8381 -13.8323 -13.4806 -13.4749 -5.7640 -5.7603 -4.5525 -4.5496 -3.1101 -3.0903 -2.5255 -2.4811 -2.2843 -2.2615 -1.3556 -1.2411 -0.9037 -0.8613 0.0605 0.1128 0.2399 0.3186 0.9523 0.9948 1.3207 1.3487 1.7860 1.8560 2.2310 2.2567 2.4883 2.5229 2.6622 2.6919 2.7626 2.7858 3.1318 3.1422 3.4274 3.4319 3.5021 3.5383 7.9299 8.4509 9.6075 9.8288 10.6209 10.8471 11.6272 11.6695 11.9317 12.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020 0.1453 ( 4090 PWs) bands (ev): -15.9684 -15.9664 -15.0945 -15.0884 -14.5072 -14.4985 -14.0154 -14.0143 -13.7364 -13.7302 -13.4678 -13.4613 -5.8037 -5.7993 -4.4890 -4.4865 -3.0689 -3.0496 -2.6623 -2.6285 -2.0870 -2.0746 -1.4098 -1.3044 -0.8633 -0.7951 -0.2561 -0.1797 0.3781 0.4591 0.7581 0.7910 1.5057 1.5882 1.8179 1.8337 2.1207 2.1628 2.4466 2.4722 2.7255 2.7461 2.9434 3.0047 3.1182 3.1289 3.3472 3.3611 3.5090 3.5293 7.9809 8.4648 9.6627 9.8610 10.6793 10.9310 11.6057 11.6197 11.8812 11.8994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020-0.3748 ( 4076 PWs) bands (ev): -15.9307 -15.9278 -15.1701 -15.1662 -14.5120 -14.5052 -14.0128 -14.0096 -13.6511 -13.6476 -13.5076 -13.5039 -5.7574 -5.7514 -4.5574 -4.5453 -3.0277 -2.9762 -2.7391 -2.7351 -2.1319 -2.1196 -1.2790 -1.2164 -0.6457 -0.5810 -0.2891 -0.2453 0.3453 0.4289 0.5631 0.6061 1.2502 1.3661 1.8306 1.8955 2.2172 2.2565 2.4362 2.4574 2.8407 2.8572 3.0280 3.0401 3.1393 3.1511 3.3083 3.3216 3.5014 3.5149 8.0000 8.5224 9.7132 9.8981 10.7140 10.9060 11.5579 11.5725 11.8515 11.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020-0.2014 ( 4085 PWs) bands (ev): -15.9605 -15.9575 -15.1335 -15.1275 -14.4779 -14.4775 -13.9653 -13.9611 -13.7392 -13.7295 -13.5160 -13.5095 -5.7127 -5.7091 -4.6248 -4.6120 -3.0394 -3.0088 -2.7026 -2.6681 -2.2450 -2.2330 -1.2021 -1.1171 -0.7512 -0.7271 -0.0163 0.0319 0.2915 0.3575 0.7260 0.7564 1.1231 1.1984 1.8324 1.9425 2.2692 2.3275 2.3560 2.3709 2.8171 2.8280 2.9606 2.9789 3.1043 3.1095 3.3480 3.3605 3.5277 3.5442 7.9488 8.5037 9.6582 9.8671 10.6338 10.8755 11.5933 11.6076 11.8898 11.9507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1863 0.0841 ( 4088 PWs) bands (ev): -15.9831 -15.9831 -15.0682 -15.0682 -14.5117 -14.5117 -13.9507 -13.9507 -13.7457 -13.7457 -13.5176 -13.5176 -5.7035 -5.7035 -4.7040 -4.7040 -3.1045 -3.1045 -2.6021 -2.6021 -2.2010 -2.2010 -0.9195 -0.9195 -0.6684 -0.6684 -0.0212 -0.0212 0.2303 0.2303 0.6585 0.6585 1.3118 1.3118 1.5660 1.5660 2.2458 2.2458 2.4787 2.4787 2.5462 2.5462 2.9823 2.9823 3.1514 3.1514 3.4190 3.4190 3.7641 3.7641 8.1506 8.1506 9.5972 9.5972 10.8377 10.8377 11.7313 11.7313 12.0165 12.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1863 0.2575 ( 4082 PWs) bands (ev): -15.9622 -15.9602 -15.0597 -15.0579 -14.6222 -14.6156 -13.9320 -13.9293 -13.7213 -13.7184 -13.4827 -13.4789 -5.8332 -5.8287 -4.4963 -4.4889 -2.9997 -2.9941 -2.6492 -2.6305 -2.3093 -2.3012 -1.1290 -1.0811 -0.6737 -0.6079 -0.0631 0.0273 0.2597 0.3447 0.5885 0.5947 1.1263 1.1970 1.7259 1.7801 2.2576 2.2712 2.3925 2.4016 2.7412 2.7740 2.9061 2.9209 3.1714 3.1836 3.4141 3.4177 3.6914 3.7155 8.1517 8.2206 9.6303 9.6493 10.8949 10.9603 11.6474 11.7139 11.9041 11.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1863-0.2626 ( 4080 PWs) bands (ev): -15.9378 -15.9378 -15.0464 -15.0464 -14.7154 -14.7154 -13.9244 -13.9244 -13.6994 -13.6994 -13.4399 -13.4399 -5.9305 -5.9305 -4.2966 -4.2966 -2.8021 -2.8021 -2.7425 -2.7425 -2.4413 -2.4413 -1.2647 -1.2647 -0.6232 -0.6232 0.0509 0.0509 0.2390 0.2390 0.5008 0.5008 1.1843 1.1843 1.9431 1.9431 2.2044 2.2044 2.3611 2.3611 2.6895 2.6895 3.0952 3.0952 3.2148 3.2148 3.3982 3.3982 3.6075 3.6075 8.2214 8.2214 9.6857 9.6857 11.0383 11.0383 11.6127 11.6127 11.8497 11.8497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3641 0.0561 ( 4087 PWs) bands (ev): -15.8986 -15.8966 -15.0647 -15.0640 -14.5468 -14.5408 -13.9948 -13.9913 -13.7782 -13.7703 -13.5396 -13.5329 -5.8775 -5.8692 -4.5215 -4.5152 -3.0938 -3.0677 -2.4755 -2.4438 -2.0854 -2.0702 -1.1416 -1.0209 -0.7794 -0.7424 -0.2219 -0.1172 0.2968 0.3618 0.6413 0.6729 1.1890 1.2137 1.5600 1.6426 2.2534 2.2916 2.4479 2.4900 2.5904 2.6120 2.9307 2.9475 3.1419 3.1467 3.3979 3.4163 3.7686 3.7957 8.0596 8.2767 9.6243 9.7273 10.6625 10.8208 11.7908 11.8560 12.0353 12.0678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3641 0.2295 ( 4075 PWs) bands (ev): -15.8957 -15.8917 -15.0425 -15.0405 -14.5996 -14.5947 -13.9741 -13.9737 -13.7671 -13.7655 -13.5431 -13.5377 -5.8453 -5.8415 -4.4902 -4.4820 -3.0767 -3.0507 -2.4560 -2.4304 -2.1884 -2.1802 -1.2018 -1.1497 -0.7380 -0.6984 -0.1598 -0.0716 0.2308 0.3100 0.5632 0.6257 1.0724 1.1134 1.8034 1.8821 2.1836 2.2573 2.4885 2.4940 2.7880 2.8303 2.9599 2.9703 3.0377 3.0548 3.3184 3.3339 3.7380 3.7898 8.0319 8.3497 9.6528 9.6872 10.7589 10.8843 11.6608 11.6838 12.0135 12.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3641-0.2907 ( 4085 PWs) bands (ev): -15.8609 -15.8579 -15.0439 -15.0430 -14.7060 -14.7015 -13.9845 -13.9819 -13.7279 -13.7256 -13.4906 -13.4850 -5.8988 -5.8947 -4.3930 -4.3816 -3.0042 -2.9713 -2.6186 -2.6009 -2.1565 -2.1375 -1.3008 -1.2515 -0.6566 -0.6123 -0.0640 -0.0051 0.1880 0.2538 0.4950 0.5099 1.2428 1.2676 1.7767 1.8022 2.1303 2.1792 2.3619 2.3857 2.7490 2.7594 3.0075 3.0368 3.1898 3.1962 3.3729 3.3767 3.6588 3.7129 8.0778 8.3737 9.6845 9.7497 10.8653 10.9021 11.6748 11.6884 11.9317 11.9774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3641-0.1173 ( 4090 PWs) bands (ev): -15.8642 -15.8631 -15.0714 -15.0689 -14.6574 -14.6500 -13.9931 -13.9921 -13.7372 -13.7325 -13.4894 -13.4823 -5.9300 -5.9213 -4.4282 -4.4236 -2.9796 -2.9472 -2.6851 -2.6562 -2.0448 -2.0368 -1.1811 -1.0810 -0.8036 -0.7166 -0.1461 -0.0518 0.3109 0.3738 0.5870 0.6032 1.3124 1.3734 1.5554 1.5709 2.0473 2.0896 2.3701 2.4028 2.7527 2.7748 2.9440 2.9699 3.1180 3.1320 3.4832 3.4889 3.7194 3.7412 8.1043 8.2986 9.6937 9.7490 10.7579 10.8391 11.8203 11.8715 11.9515 11.9841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5420 0.0280 ( 4086 PWs) bands (ev): -15.6650 -15.6627 -15.0798 -15.0769 -14.7020 -14.6985 -14.0585 -14.0529 -13.8154 -13.8069 -13.5614 -13.5563 -6.1831 -6.1763 -4.0896 -4.0853 -3.0213 -3.0107 -2.5331 -2.5205 -1.7773 -1.7314 -1.1550 -0.9951 -0.7103 -0.6403 -0.4273 -0.3222 0.0282 0.0923 0.6178 0.6336 1.0755 1.0903 1.5047 1.5421 1.9455 1.9567 2.4134 2.4420 2.8132 2.8344 2.9775 2.9872 3.1394 3.1457 3.5005 3.5299 3.8414 3.8821 7.9971 8.2080 9.7255 9.8918 10.6152 10.8372 11.9637 12.0232 12.2190 12.2631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5420 0.2014 ( 4098 PWs) bands (ev): -15.6871 -15.6825 -15.0278 -15.0272 -14.7118 -14.7109 -14.0455 -14.0417 -13.8202 -13.8157 -13.5983 -13.5925 -6.0350 -6.0293 -4.2705 -4.2567 -3.0708 -3.0683 -2.4711 -2.4530 -1.7434 -1.7068 -1.2631 -1.1657 -0.7157 -0.6196 -0.2639 -0.2119 -0.0087 0.0626 0.6265 0.6381 0.9303 0.9526 1.5242 1.5552 2.1822 2.2185 2.4908 2.5116 2.8176 2.8569 2.9956 3.0250 3.0551 3.0693 3.3586 3.3833 3.8590 3.9124 7.9622 8.2589 9.7177 9.8948 10.6114 10.8250 11.8514 11.8684 12.2197 12.2593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5420-0.3187 ( 4099 PWs) bands (ev): -15.6555 -15.6510 -15.0416 -15.0380 -14.7641 -14.7580 -14.0802 -14.0777 -13.7710 -13.7668 -13.5832 -13.5744 -5.9229 -5.9178 -4.4389 -4.4182 -3.0569 -3.0453 -2.5960 -2.5805 -1.6227 -1.5995 -1.3079 -1.2404 -0.5925 -0.4869 -0.2267 -0.1271 0.0751 0.1340 0.5141 0.5276 1.0870 1.1289 1.3580 1.3762 2.0579 2.0669 2.5376 2.5528 2.7641 2.7913 3.0688 3.0856 3.1509 3.1590 3.3221 3.3317 3.8129 3.8853 7.9981 8.2927 9.7554 9.8988 10.6315 10.7582 11.8926 11.9501 12.1394 12.2042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5420-0.1453 ( 4087 PWs) bands (ev): -15.6299 -15.6281 -15.0981 -15.0960 -14.7494 -14.7458 -14.0853 -14.0817 -13.7728 -13.7672 -13.5446 -13.5379 -6.0958 -6.0872 -4.2230 -4.2172 -2.9524 -2.9369 -2.7604 -2.7473 -1.6077 -1.5858 -1.1600 -1.0583 -0.6693 -0.5847 -0.3210 -0.2276 0.1219 0.1686 0.5500 0.5696 1.1578 1.1689 1.3734 1.4326 1.9085 1.9212 2.3060 2.3381 2.7994 2.8344 3.0409 3.0650 3.1490 3.1714 3.5268 3.5358 3.7943 3.8553 8.0284 8.2429 9.7616 9.8891 10.6445 10.7681 12.0251 12.0641 12.1667 12.2025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3473 0.1682 ( 4090 PWs) bands (ev): -15.4433 -15.4433 -15.1658 -15.1658 -14.8297 -14.8297 -14.0610 -14.0610 -13.8298 -13.8298 -13.5651 -13.5651 -6.3204 -6.3204 -3.8065 -3.8065 -2.9215 -2.9215 -2.8024 -2.8024 -1.5141 -1.5141 -0.9031 -0.9031 -0.5829 -0.5829 -0.4983 -0.4983 -0.1820 -0.1820 0.7157 0.7157 0.9592 0.9592 1.3730 1.3730 1.7893 1.7893 2.3229 2.3229 2.8688 2.8688 3.0316 3.0316 3.1802 3.1802 3.6296 3.6296 3.9356 3.9356 8.0346 8.0346 9.8126 9.8126 10.8401 10.8401 12.1020 12.1020 12.4170 12.4170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3473 0.3416 ( 4106 PWs) bands (ev): -15.4704 -15.4695 -15.1102 -15.1061 -14.8512 -14.8453 -14.0752 -14.0696 -13.8143 -13.8095 -13.5959 -13.5943 -6.1685 -6.1632 -4.0788 -4.0707 -3.0624 -3.0467 -2.6856 -2.6662 -1.3853 -1.3747 -1.0433 -1.0396 -0.5800 -0.4688 -0.4291 -0.2768 -0.1343 -0.0894 0.6730 0.6914 0.7927 0.7957 1.3140 1.3225 1.8919 1.9468 2.3147 2.3295 2.9248 2.9433 3.0827 3.1232 3.1368 3.1440 3.5027 3.5132 3.9453 3.9623 8.0104 8.0674 9.7942 9.8558 10.7735 10.7845 12.0741 12.0798 12.3349 12.4198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3473-0.1785 ( 4098 PWs) bands (ev): -15.4896 -15.4896 -15.0569 -15.0569 -14.8644 -14.8644 -14.0858 -14.0858 -13.7946 -13.7946 -13.6251 -13.6251 -5.9704 -5.9704 -4.3854 -4.3854 -3.0951 -3.0951 -2.5972 -2.5972 -1.2947 -1.2947 -1.1908 -1.1908 -0.4155 -0.4155 -0.2673 -0.2673 0.0592 0.0592 0.4498 0.4498 0.9470 0.9470 1.0754 1.0754 1.8533 1.8533 2.7974 2.7974 2.8457 2.8457 3.0696 3.0696 3.0994 3.0994 3.3541 3.3541 3.9752 3.9752 8.0461 8.0461 9.8402 9.8402 10.7252 10.7252 12.0758 12.0758 12.2983 12.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2818 ev ! total energy = -225.22221720 Ry Harris-Foulkes estimate = -225.22221720 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -111.70010774 Ry hartree contribution = 84.18200073 Ry xc contribution = -56.96561050 Ry ewald contribution = -140.73849969 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file BixBO2x3.save init_run : 10.70s CPU 29.53s WALL ( 1 calls) electrons : 706.60s CPU 719.71s WALL ( 1 calls) Called by init_run: wfcinit : 7.84s CPU 11.16s WALL ( 1 calls) potinit : 1.07s CPU 2.81s WALL ( 1 calls) Called by electrons: c_bands : 629.69s CPU 638.32s WALL ( 28 calls) sum_band : 73.79s CPU 75.68s WALL ( 28 calls) v_of_rho : 0.77s CPU 1.93s WALL ( 29 calls) v_h : 0.05s CPU 0.10s WALL ( 29 calls) v_xc : 0.71s CPU 1.31s WALL ( 29 calls) newd : 2.18s CPU 2.61s WALL ( 29 calls) mix_rho : 0.29s CPU 1.66s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.84s CPU 1.36s WALL ( 4332 calls) cegterg : 616.57s CPU 624.81s WALL ( 2128 calls) Called by sum_band: sum_band:bec : 4.03s CPU 4.79s WALL ( 2128 calls) addusdens : 0.98s CPU 1.05s WALL ( 28 calls) Called by *egterg: h_psi : 328.64s CPU 335.96s WALL ( 7268 calls) s_psi : 23.64s CPU 23.97s WALL ( 7268 calls) g_psi : 0.55s CPU 0.64s WALL ( 5064 calls) cdiaghg : 153.12s CPU 153.65s WALL ( 7192 calls) cegterg:over : 53.23s CPU 52.31s WALL ( 5064 calls) cegterg:upda : 9.66s CPU 11.46s WALL ( 5064 calls) cegterg:last : 6.66s CPU 7.51s WALL ( 2353 calls) Called by h_psi: h_psi:vloc : 263.44s CPU 268.73s WALL ( 7268 calls) h_psi:vnl : 64.77s CPU 65.68s WALL ( 7268 calls) add_vuspsi : 19.49s CPU 21.90s WALL ( 7268 calls) General routines calbec : 61.08s CPU 59.01s WALL ( 9396 calls) fft : 1.19s CPU 3.11s WALL ( 883 calls) ffts : 0.09s CPU 0.10s WALL ( 228 calls) fftw : 296.27s CPU 300.19s WALL ( 1674868 calls) interpolate : 0.36s CPU 0.38s WALL ( 228 calls) Parallel routines fft_scatter : 181.42s CPU 189.02s WALL ( 1675979 calls) PWSCF : 12m 8.53s CPU 13m17.61s WALL This run was terminated on: 12:30:34 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=