Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 55 15 5521 2318 351 Max 98 56 16 5525 2348 355 Sum 3511 1983 555 198843 83949 12673 bravais-lattice index = 14 lattice parameter (alat) = 13.0874 a.u. unit-cell volume = 1992.3695 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.087438 celldm(2)= 1.000000 celldm(3)= 1.140428 celldm(4)= 0.138453 celldm(5)= 0.138453 celldm(6)= 0.614675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.614675 0.788780 0.000000 ) a(3) = ( 0.157895 0.077133 1.126808 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.779273 -0.086783 ) b(2) = ( 0.000000 1.267780 -0.086783 ) b(3) = ( 0.000000 0.000000 0.887463 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2958209), wk = 0.0416667 k( 3) = ( 0.0000000 0.3169450 -0.0216957), wk = 0.0416667 k( 4) = ( 0.0000000 0.3169450 0.2741252), wk = 0.0416667 k( 5) = ( 0.0000000 0.3169450 -0.3175166), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6338900 0.0433914), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6338900 0.3392123), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1948182 -0.0216957), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1948182 0.2741252), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1948182 -0.3175166), wk = 0.0416667 k( 11) = ( 0.2500000 0.1221268 -0.0433914), wk = 0.0416667 k( 12) = ( 0.2500000 0.1221268 0.2524295), wk = 0.0416667 k( 13) = ( 0.2500000 0.1221268 -0.3392123), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8287083 0.0216957), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8287083 0.3175166), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8287083 -0.2741252), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5117633 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5117633 0.2958209), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5117633 -0.2958209), wk = 0.0416667 k( 20) = ( -0.5000000 0.3896365 0.0433914), wk = 0.0208333 k( 21) = ( -0.5000000 0.3896365 0.3392123), wk = 0.0416667 k( 22) = ( -0.5000000 0.7065815 0.0216957), wk = 0.0416667 k( 23) = ( -0.5000000 0.7065815 0.3175166), wk = 0.0416667 k( 24) = ( -0.5000000 0.7065815 -0.2741252), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2442536 0.0867828), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2442536 0.3826037), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 198843 G-vectors FFT dimensions: ( 75, 75, 90) Smooth grid: 83949 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 596, 134) NL pseudopotentials 1.58 Mb ( 298, 348) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5525) G-vector shells 0.04 Mb ( 5434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 596, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.42 Mb ( 348, 2, 134) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 111.98988, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 31.8 secs total energy = -493.59059493 Ry Harris-Foulkes estimate = -496.41796829 Ry estimated scf accuracy < 4.07735419 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.1 total cpu time spent up to now is 53.3 secs total energy = -493.60293375 Ry Harris-Foulkes estimate = -496.51883356 Ry estimated scf accuracy < 6.59556065 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.0 total cpu time spent up to now is 72.5 secs total energy = -494.97276591 Ry Harris-Foulkes estimate = -495.33828307 Ry estimated scf accuracy < 0.88236319 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 90.9 secs total energy = -495.14522529 Ry Harris-Foulkes estimate = -495.16501587 Ry estimated scf accuracy < 0.04168031 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 7.3 total cpu time spent up to now is 121.9 secs total energy = -495.15673401 Ry Harris-Foulkes estimate = -495.15887172 Ry estimated scf accuracy < 0.00439240 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 6.8 total cpu time spent up to now is 150.1 secs total energy = -495.15776472 Ry Harris-Foulkes estimate = -495.15784575 Ry estimated scf accuracy < 0.00024194 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.1 total cpu time spent up to now is 169.9 secs total energy = -495.15780887 Ry Harris-Foulkes estimate = -495.15784469 Ry estimated scf accuracy < 0.00007869 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 187.2 secs total energy = -495.15782730 Ry Harris-Foulkes estimate = -495.15782931 Ry estimated scf accuracy < 0.00000540 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 206.9 secs total energy = -495.15782852 Ry Harris-Foulkes estimate = -495.15782877 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 228.2 secs total energy = -495.15782869 Ry Harris-Foulkes estimate = -495.15782885 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 245.6 secs total energy = -495.15782877 Ry Harris-Foulkes estimate = -495.15782879 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 263.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10525 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3521 -17.3521 -17.3292 -17.3292 -17.0089 -17.0089 -16.9818 -16.9818 -16.9508 -16.9508 -16.9226 -16.9226 -16.3928 -16.3928 -16.2221 -16.2221 -16.0913 -16.0913 -16.0814 -16.0814 -14.6608 -14.6608 -14.6409 -14.6409 -14.5417 -14.5417 -14.5056 -14.5056 -13.9329 -13.9329 -13.8946 -13.8946 -13.8459 -13.8459 -13.8266 -13.8266 -7.6222 -7.6222 -7.5922 -7.5922 -7.5922 -7.5922 -7.5746 -7.5746 -3.4922 -3.4922 -3.2407 -3.2407 -3.1005 -3.1005 -2.9746 -2.9746 -2.6994 -2.6994 -2.4490 -2.4490 -2.4188 -2.4188 -2.2048 -2.2048 -1.9468 -1.9468 -1.7825 -1.7825 -1.5473 -1.5473 -1.4851 -1.4851 -1.3537 -1.3537 -1.2124 -1.2124 -1.1928 -1.1928 -1.1439 -1.1439 -0.8604 -0.8604 -0.7520 -0.7520 -0.6341 -0.6341 -0.6318 -0.6318 -0.0738 -0.0738 0.0184 0.0184 0.1095 0.1095 0.1718 0.1718 0.8259 0.8259 0.8776 0.8776 0.9651 0.9651 1.1041 1.1041 1.9075 1.9075 2.0665 2.0665 2.2344 2.2344 2.3604 2.3604 6.9726 6.9726 7.1531 7.1531 7.3713 7.3713 7.6465 7.6465 7.6594 7.6594 7.6877 7.6877 7.6924 7.6924 7.9297 7.9297 8.0663 8.0663 8.1449 8.1449 8.5968 8.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2958 ( 10513 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3455 -17.3455 -17.3340 -17.3340 -16.9990 -16.9990 -16.9818 -16.9818 -16.9524 -16.9524 -16.9393 -16.9393 -16.3493 -16.3493 -16.2655 -16.2655 -16.0870 -16.0870 -16.0812 -16.0812 -14.6496 -14.6496 -14.6383 -14.6383 -14.5399 -14.5399 -14.5205 -14.5205 -13.9207 -13.9207 -13.9004 -13.9004 -13.8444 -13.8444 -13.8336 -13.8336 -7.6152 -7.6152 -7.5993 -7.5993 -7.5873 -7.5873 -7.5794 -7.5794 -3.4501 -3.4501 -3.2889 -3.2889 -3.0856 -3.0856 -2.8447 -2.8447 -2.6012 -2.6012 -2.5863 -2.5863 -2.3503 -2.3503 -2.2480 -2.2480 -2.1012 -2.1012 -1.9917 -1.9917 -1.5042 -1.5042 -1.4726 -1.4726 -1.3163 -1.3163 -1.2509 -1.2509 -1.1806 -1.1806 -1.1560 -1.1560 -0.7242 -0.7242 -0.6526 -0.6526 -0.6082 -0.6082 -0.5807 -0.5807 -0.1281 -0.1281 -0.0759 -0.0759 0.1425 0.1425 0.1654 0.1654 0.8211 0.8211 0.8445 0.8445 0.9940 0.9940 1.0594 1.0594 1.9596 1.9596 2.1226 2.1226 2.1882 2.1882 2.3359 2.3359 7.1625 7.1625 7.2745 7.2745 7.4135 7.4135 7.4778 7.4778 7.5021 7.5021 7.6382 7.6382 7.9343 7.9343 8.0277 8.0277 8.0938 8.0938 8.2084 8.2084 8.2895 8.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3169-0.0217 ( 10478 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3538 -17.3538 -17.3393 -17.3393 -17.0142 -17.0142 -16.9992 -16.9992 -16.9592 -16.9592 -16.9255 -16.9255 -16.3178 -16.3178 -16.1813 -16.1813 -16.1160 -16.1160 -16.1036 -16.1036 -14.6508 -14.6508 -14.6391 -14.6391 -14.5773 -14.5773 -14.4957 -14.4957 -13.9444 -13.9444 -13.8800 -13.8800 -13.8609 -13.8609 -13.8304 -13.8304 -7.6484 -7.6484 -7.6173 -7.6173 -7.5716 -7.5716 -7.5538 -7.5538 -3.3823 -3.3823 -3.3107 -3.3107 -3.1910 -3.1910 -2.8195 -2.8195 -2.6045 -2.6045 -2.5739 -2.5739 -2.4404 -2.4404 -2.2254 -2.2254 -1.9412 -1.9412 -1.7923 -1.7923 -1.5213 -1.5213 -1.3985 -1.3985 -1.3189 -1.3189 -1.2265 -1.2265 -1.1870 -1.1870 -1.1060 -1.1060 -0.7999 -0.7999 -0.6833 -0.6833 -0.6201 -0.6201 -0.5113 -0.5113 -0.2817 -0.2817 -0.0721 -0.0721 0.1100 0.1100 0.1628 0.1628 0.7102 0.7102 0.8733 0.8733 1.0128 1.0128 1.0869 1.0869 1.8384 1.8384 1.9472 1.9472 2.1578 2.1578 2.3506 2.3506 7.1026 7.1026 7.2216 7.2216 7.3481 7.3481 7.5147 7.5147 7.6440 7.6440 7.8059 7.8059 7.9044 7.9044 8.1137 8.1137 8.2307 8.2307 8.2890 8.2890 8.5201 8.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3169 0.2741 ( 10487 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3498 -17.3498 -17.3418 -17.3418 -17.0098 -17.0098 -16.9986 -16.9986 -16.9562 -16.9562 -16.9379 -16.9379 -16.2812 -16.2812 -16.2238 -16.2238 -16.1131 -16.1131 -16.1002 -16.1002 -14.6505 -14.6505 -14.6239 -14.6239 -14.5704 -14.5704 -14.5156 -14.5156 -13.9235 -13.9235 -13.9037 -13.9037 -13.8544 -13.8544 -13.8348 -13.8348 -7.6443 -7.6443 -7.6178 -7.6178 -7.5702 -7.5702 -7.5580 -7.5580 -3.3836 -3.3836 -3.2690 -3.2690 -3.0969 -3.0969 -2.7727 -2.7727 -2.7133 -2.7133 -2.6102 -2.6102 -2.3972 -2.3972 -2.2328 -2.2328 -2.0403 -2.0403 -1.9553 -1.9553 -1.4589 -1.4589 -1.4069 -1.4069 -1.2961 -1.2961 -1.2119 -1.2119 -1.1607 -1.1607 -1.1437 -1.1437 -0.8336 -0.8336 -0.6536 -0.6536 -0.5150 -0.5150 -0.4625 -0.4625 -0.3043 -0.3043 -0.0534 -0.0534 0.0858 0.0858 0.1684 0.1684 0.6951 0.6951 0.9107 0.9107 0.9526 0.9526 1.0682 1.0682 1.8877 1.8877 1.9985 1.9985 2.1749 2.1749 2.2688 2.2688 7.2391 7.2391 7.2775 7.2775 7.3658 7.3658 7.4909 7.4909 7.5685 7.5685 7.7464 7.7464 7.9152 7.9152 8.0252 8.0252 8.2775 8.2775 8.4555 8.4555 8.4773 8.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3169-0.3175 ( 10495 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3498 -17.3498 -17.3418 -17.3418 -17.0106 -17.0106 -16.9974 -16.9974 -16.9587 -16.9587 -16.9356 -16.9356 -16.2900 -16.2900 -16.2136 -16.2136 -16.1103 -16.1103 -16.1045 -16.1045 -14.6516 -14.6516 -14.6241 -14.6241 -14.5781 -14.5781 -14.5052 -14.5052 -13.9411 -13.9411 -13.8919 -13.8919 -13.8458 -13.8458 -13.8392 -13.8392 -7.6384 -7.6384 -7.6228 -7.6228 -7.5768 -7.5768 -7.5525 -7.5525 -3.4328 -3.4328 -3.2184 -3.2184 -3.0584 -3.0584 -2.9081 -2.9081 -2.6887 -2.6887 -2.5599 -2.5599 -2.3259 -2.3259 -2.1789 -2.1789 -2.1046 -2.1046 -1.9906 -1.9906 -1.4703 -1.4703 -1.3954 -1.3954 -1.3187 -1.3187 -1.2348 -1.2348 -1.1824 -1.1824 -1.0944 -1.0944 -0.7746 -0.7746 -0.6670 -0.6670 -0.5831 -0.5831 -0.3875 -0.3875 -0.2721 -0.2721 -0.0921 -0.0921 0.0772 0.0772 0.1382 0.1382 0.6832 0.6832 0.8672 0.8672 0.9872 0.9872 1.0980 1.0980 1.8692 1.8692 2.0353 2.0353 2.0922 2.0922 2.3237 2.3237 7.1495 7.1495 7.2568 7.2568 7.4299 7.4299 7.5146 7.5146 7.6376 7.6376 7.8201 7.8201 7.8792 7.8792 8.0138 8.0138 8.2610 8.2610 8.4019 8.4019 8.6280 8.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6339 0.0434 ( 10484 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3544 -17.3544 -17.3508 -17.3508 -17.0228 -17.0228 -17.0099 -17.0099 -16.9656 -16.9656 -16.9275 -16.9275 -16.2360 -16.2360 -16.1491 -16.1491 -16.1360 -16.1360 -16.1310 -16.1310 -14.6442 -14.6442 -14.6367 -14.6367 -14.6086 -14.6086 -14.4968 -14.4968 -13.9352 -13.9352 -13.8857 -13.8857 -13.8583 -13.8583 -13.8470 -13.8470 -7.6689 -7.6689 -7.6306 -7.6306 -7.5567 -7.5567 -7.5447 -7.5447 -3.3569 -3.3569 -3.3124 -3.3124 -3.1412 -3.1412 -2.8712 -2.8712 -2.5625 -2.5625 -2.5332 -2.5332 -2.4394 -2.4394 -2.2875 -2.2875 -1.9445 -1.9445 -1.7655 -1.7655 -1.4678 -1.4678 -1.3419 -1.3419 -1.2589 -1.2589 -1.2132 -1.2132 -1.1229 -1.1229 -1.1175 -1.1175 -0.7469 -0.7469 -0.7016 -0.7016 -0.5312 -0.5312 -0.4714 -0.4714 -0.4683 -0.4683 -0.1937 -0.1937 0.1027 0.1027 0.1222 0.1222 0.6750 0.6750 0.9595 0.9595 0.9609 0.9609 1.0655 1.0655 1.7511 1.7511 1.8408 1.8408 2.0870 2.0870 2.3407 2.3407 7.0742 7.0742 7.2382 7.2382 7.3717 7.3717 7.5658 7.5658 7.7106 7.7106 7.7979 7.7979 8.1301 8.1301 8.2113 8.2113 8.4230 8.4231 8.4770 8.4771 8.6307 8.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6339 0.3392 ( 10487 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3541 -17.3541 -17.3500 -17.3500 -17.0218 -17.0218 -17.0103 -17.0103 -16.9590 -16.9590 -16.9360 -16.9360 -16.2179 -16.2179 -16.1721 -16.1721 -16.1376 -16.1376 -16.1273 -16.1273 -14.6438 -14.6438 -14.6191 -14.6191 -14.6068 -14.6068 -14.5101 -14.5101 -13.9376 -13.9376 -13.8835 -13.8835 -13.8621 -13.8621 -13.8473 -13.8473 -7.6621 -7.6621 -7.6325 -7.6325 -7.5629 -7.5629 -7.5424 -7.5424 -3.3328 -3.3328 -3.2904 -3.2904 -3.0596 -3.0596 -2.8503 -2.8503 -2.6274 -2.6274 -2.6194 -2.6194 -2.3877 -2.3877 -2.2541 -2.2541 -2.0485 -2.0485 -1.8906 -1.8906 -1.4318 -1.4318 -1.3609 -1.3609 -1.2830 -1.2830 -1.2299 -1.2299 -1.0999 -1.0999 -1.0718 -1.0718 -0.8101 -0.8101 -0.6313 -0.6313 -0.5377 -0.5377 -0.4588 -0.4588 -0.3288 -0.3288 -0.1648 -0.1648 0.0225 0.0225 0.1275 0.1275 0.6392 0.6392 0.9367 0.9367 0.9838 0.9838 1.0740 1.0740 1.7729 1.7729 1.9415 1.9415 2.0465 2.0465 2.2763 2.2763 7.0829 7.0829 7.2516 7.2516 7.4773 7.4773 7.5941 7.5941 7.7316 7.7316 7.7677 7.7677 8.0038 8.0038 8.1597 8.1597 8.3111 8.3111 8.4530 8.4530 8.6221 8.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948-0.0217 ( 10478 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3538 -17.3538 -17.3393 -17.3393 -17.0142 -17.0142 -16.9992 -16.9992 -16.9592 -16.9592 -16.9255 -16.9255 -16.3178 -16.3178 -16.1813 -16.1813 -16.1160 -16.1160 -16.1036 -16.1036 -14.6508 -14.6508 -14.6391 -14.6391 -14.5773 -14.5773 -14.4958 -14.4958 -13.9444 -13.9444 -13.8800 -13.8800 -13.8609 -13.8609 -13.8304 -13.8304 -7.6484 -7.6484 -7.6173 -7.6173 -7.5716 -7.5716 -7.5538 -7.5538 -3.3823 -3.3823 -3.3107 -3.3107 -3.1910 -3.1910 -2.8195 -2.8195 -2.6045 -2.6045 -2.5739 -2.5739 -2.4404 -2.4404 -2.2254 -2.2254 -1.9412 -1.9412 -1.7923 -1.7923 -1.5213 -1.5213 -1.3985 -1.3985 -1.3189 -1.3189 -1.2265 -1.2265 -1.1870 -1.1870 -1.1060 -1.1060 -0.7999 -0.7999 -0.6833 -0.6833 -0.6201 -0.6201 -0.5113 -0.5113 -0.2817 -0.2817 -0.0721 -0.0721 0.1100 0.1100 0.1628 0.1628 0.7102 0.7102 0.8733 0.8733 1.0128 1.0128 1.0869 1.0869 1.8384 1.8384 1.9472 1.9472 2.1578 2.1578 2.3506 2.3506 7.1026 7.1026 7.2216 7.2216 7.3481 7.3481 7.5147 7.5147 7.6440 7.6440 7.8059 7.8059 7.9044 7.9044 8.1137 8.1137 8.2307 8.2307 8.2890 8.2890 8.5201 8.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948 0.2741 ( 10487 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3498 -17.3498 -17.3418 -17.3418 -17.0098 -17.0098 -16.9986 -16.9986 -16.9562 -16.9562 -16.9379 -16.9379 -16.2812 -16.2812 -16.2238 -16.2238 -16.1131 -16.1131 -16.1002 -16.1002 -14.6505 -14.6505 -14.6239 -14.6239 -14.5704 -14.5704 -14.5156 -14.5156 -13.9236 -13.9236 -13.9037 -13.9037 -13.8544 -13.8544 -13.8348 -13.8348 -7.6443 -7.6443 -7.6178 -7.6178 -7.5702 -7.5702 -7.5580 -7.5580 -3.3836 -3.3836 -3.2690 -3.2690 -3.0969 -3.0969 -2.7727 -2.7727 -2.7133 -2.7133 -2.6102 -2.6102 -2.3972 -2.3972 -2.2328 -2.2328 -2.0403 -2.0403 -1.9553 -1.9553 -1.4589 -1.4589 -1.4069 -1.4069 -1.2961 -1.2961 -1.2119 -1.2119 -1.1607 -1.1607 -1.1437 -1.1437 -0.8336 -0.8336 -0.6536 -0.6536 -0.5150 -0.5150 -0.4625 -0.4625 -0.3043 -0.3043 -0.0534 -0.0534 0.0858 0.0858 0.1684 0.1684 0.6951 0.6951 0.9107 0.9107 0.9526 0.9526 1.0682 1.0682 1.8877 1.8877 1.9985 1.9985 2.1749 2.1749 2.2688 2.2688 7.2391 7.2391 7.2775 7.2775 7.3658 7.3658 7.4909 7.4909 7.5685 7.5685 7.7464 7.7464 7.9152 7.9152 8.0252 8.0252 8.2775 8.2775 8.4555 8.4555 8.4773 8.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1948-0.3175 ( 10495 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3498 -17.3498 -17.3418 -17.3418 -17.0106 -17.0106 -16.9974 -16.9974 -16.9587 -16.9587 -16.9356 -16.9356 -16.2900 -16.2900 -16.2136 -16.2136 -16.1103 -16.1103 -16.1045 -16.1045 -14.6516 -14.6516 -14.6241 -14.6241 -14.5781 -14.5781 -14.5052 -14.5052 -13.9411 -13.9411 -13.8919 -13.8919 -13.8458 -13.8458 -13.8392 -13.8392 -7.6384 -7.6384 -7.6228 -7.6228 -7.5768 -7.5768 -7.5525 -7.5525 -3.4328 -3.4328 -3.2184 -3.2184 -3.0585 -3.0585 -2.9081 -2.9081 -2.6887 -2.6887 -2.5599 -2.5599 -2.3259 -2.3259 -2.1789 -2.1789 -2.1046 -2.1046 -1.9906 -1.9906 -1.4703 -1.4703 -1.3954 -1.3954 -1.3187 -1.3187 -1.2347 -1.2347 -1.1824 -1.1824 -1.0944 -1.0944 -0.7746 -0.7746 -0.6670 -0.6670 -0.5831 -0.5831 -0.3875 -0.3875 -0.2721 -0.2721 -0.0921 -0.0921 0.0772 0.0772 0.1381 0.1381 0.6832 0.6832 0.8672 0.8672 0.9872 0.9872 1.0980 1.0980 1.8692 1.8692 2.0353 2.0353 2.0922 2.0922 2.3237 2.3237 7.1495 7.1495 7.2568 7.2568 7.4299 7.4299 7.5146 7.5146 7.6376 7.6376 7.8201 7.8201 7.8792 7.8792 8.0138 8.0138 8.2610 8.2610 8.4019 8.4019 8.6280 8.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1221-0.0434 ( 10503 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3543 -17.3543 -17.3329 -17.3329 -17.0109 -17.0109 -16.9907 -16.9907 -16.9581 -16.9581 -16.9274 -16.9274 -16.3384 -16.3384 -16.1913 -16.1913 -16.1227 -16.1227 -16.0979 -16.0979 -14.6566 -14.6566 -14.6405 -14.6405 -14.5365 -14.5365 -14.5267 -14.5267 -13.9251 -13.9251 -13.8858 -13.8858 -13.8640 -13.8640 -13.8196 -13.8196 -7.6643 -7.6643 -7.6525 -7.6525 -7.5551 -7.5551 -7.5306 -7.5306 -3.4624 -3.4624 -3.3100 -3.3100 -3.2554 -3.2554 -2.6990 -2.6990 -2.5733 -2.5733 -2.4666 -2.4666 -2.3737 -2.3737 -2.3404 -2.3404 -1.9000 -1.9000 -1.8146 -1.8146 -1.6055 -1.6055 -1.4812 -1.4812 -1.4151 -1.4151 -1.3285 -1.3285 -1.2044 -1.2044 -1.1347 -1.1347 -0.7914 -0.7914 -0.6107 -0.6107 -0.5453 -0.5453 -0.4448 -0.4448 -0.3393 -0.3393 -0.1414 -0.1414 0.2110 0.2110 0.3171 0.3171 0.5698 0.5698 0.8956 0.8956 1.1041 1.1041 1.2238 1.2238 1.8526 1.8526 2.0049 2.0049 2.1082 2.1082 2.2185 2.2185 7.2364 7.2364 7.2451 7.2451 7.5718 7.5718 7.6052 7.6052 7.7561 7.7561 7.7729 7.7729 7.9464 7.9464 8.0854 8.0854 8.1037 8.1037 8.2235 8.2235 8.5269 8.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1221 0.2524 ( 10510 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3482 -17.3482 -17.3371 -17.3371 -17.0021 -17.0021 -16.9886 -16.9886 -16.9564 -16.9564 -16.9478 -16.9478 -16.2951 -16.2951 -16.2336 -16.2336 -16.1181 -16.1181 -16.0995 -16.0995 -14.6517 -14.6517 -14.6241 -14.6241 -14.5668 -14.5668 -14.5155 -14.5155 -13.9116 -13.9116 -13.9093 -13.9093 -13.8499 -13.8499 -13.8244 -13.8244 -7.6631 -7.6631 -7.6519 -7.6519 -7.5448 -7.5448 -7.5424 -7.5424 -3.4449 -3.4449 -3.2278 -3.2278 -3.1656 -3.1656 -2.7700 -2.7700 -2.6971 -2.6971 -2.4697 -2.4697 -2.3598 -2.3598 -2.2880 -2.2880 -2.0606 -2.0606 -1.9387 -1.9387 -1.4825 -1.4825 -1.4708 -1.4708 -1.3665 -1.3665 -1.3544 -1.3544 -1.2336 -1.2336 -1.1263 -1.1263 -0.7942 -0.7942 -0.7377 -0.7377 -0.5247 -0.5247 -0.3215 -0.3215 -0.2809 -0.2809 -0.0250 -0.0250 0.1800 0.1800 0.2986 0.2986 0.5508 0.5508 0.8735 0.8735 1.0925 1.0925 1.2037 1.2037 1.9023 1.9023 2.0379 2.0379 2.1219 2.1219 2.1529 2.1529 7.1947 7.1947 7.3712 7.3712 7.5683 7.5683 7.7137 7.7137 7.7190 7.7190 7.8106 7.8106 7.9472 7.9472 8.0875 8.0875 8.1088 8.1088 8.2907 8.2907 8.3593 8.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1221-0.3392 ( 10499 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3481 -17.3481 -17.3371 -17.3371 -17.0022 -17.0022 -16.9871 -16.9871 -16.9641 -16.9641 -16.9408 -16.9408 -16.3061 -16.3061 -16.2227 -16.2227 -16.1128 -16.1128 -16.1049 -16.1049 -14.6613 -14.6613 -14.6175 -14.6175 -14.5698 -14.5698 -14.5084 -14.5084 -13.9301 -13.9301 -13.9007 -13.9007 -13.8385 -13.8385 -13.8274 -13.8274 -7.6564 -7.6564 -7.6557 -7.6557 -7.5588 -7.5588 -7.5318 -7.5318 -3.5169 -3.5169 -3.1564 -3.1564 -3.1234 -3.1234 -2.9442 -2.9442 -2.5788 -2.5788 -2.4010 -2.4010 -2.2945 -2.2945 -2.2341 -2.2341 -2.0928 -2.0928 -2.0869 -2.0869 -1.5586 -1.5586 -1.4635 -1.4635 -1.3863 -1.3863 -1.2906 -1.2906 -1.1755 -1.1755 -1.1569 -1.1569 -0.7644 -0.7644 -0.7414 -0.7414 -0.3993 -0.3993 -0.3327 -0.3327 -0.3065 -0.3065 -0.1772 -0.1772 0.2573 0.2573 0.2659 0.2659 0.6679 0.6679 0.6704 0.6704 1.1879 1.1879 1.1962 1.1962 1.8928 1.8928 2.0152 2.0152 2.0533 2.0533 2.2341 2.2341 7.1639 7.1639 7.3830 7.3830 7.5480 7.5480 7.6480 7.6480 7.8430 7.8430 7.8952 7.8952 7.9918 7.9918 8.0432 8.0432 8.1519 8.1519 8.3558 8.3558 8.5155 8.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8287 0.0217 ( 10509 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3558 -17.3558 -17.3425 -17.3425 -17.0182 -17.0182 -17.0029 -17.0029 -16.9671 -16.9671 -16.9308 -16.9308 -16.2566 -16.2566 -16.1532 -16.1532 -16.1485 -16.1485 -16.1217 -16.1217 -14.6732 -14.6732 -14.6377 -14.6377 -14.5614 -14.5614 -14.5103 -14.5103 -13.9172 -13.9172 -13.8912 -13.8912 -13.8676 -13.8676 -13.8304 -13.8304 -7.6896 -7.6896 -7.6549 -7.6549 -7.5467 -7.5467 -7.5210 -7.5210 -3.4561 -3.4561 -3.3406 -3.3406 -3.1003 -3.1003 -2.8182 -2.8182 -2.6041 -2.6041 -2.5078 -2.5078 -2.3459 -2.3459 -2.2294 -2.2294 -1.9004 -1.9004 -1.8182 -1.8182 -1.5802 -1.5802 -1.3916 -1.3916 -1.3600 -1.3600 -1.2693 -1.2693 -1.2055 -1.2055 -1.1251 -1.1251 -0.8394 -0.8394 -0.6894 -0.6894 -0.5065 -0.5065 -0.4120 -0.4120 -0.3153 -0.3153 -0.1289 -0.1289 0.1232 0.1232 0.2398 0.2398 0.5439 0.5439 0.9383 0.9383 1.0241 1.0241 1.2408 1.2408 1.7794 1.7794 1.8493 1.8493 2.0668 2.0668 2.2171 2.2171 7.1573 7.1573 7.3357 7.3357 7.4865 7.4865 7.6615 7.6615 7.8294 7.8294 7.9922 7.9922 8.0929 8.0929 8.3003 8.3004 8.3760 8.3760 8.4360 8.4360 8.4969 8.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8287 0.3175 ( 10512 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3521 -17.3521 -17.3448 -17.3448 -17.0137 -17.0137 -17.0023 -17.0023 -16.9630 -16.9630 -16.9438 -16.9438 -16.2252 -16.2252 -16.1855 -16.1855 -16.1476 -16.1476 -16.1214 -16.1214 -14.6556 -14.6556 -14.6436 -14.6436 -14.5567 -14.5567 -14.5223 -14.5223 -13.9202 -13.9202 -13.8986 -13.8986 -13.8556 -13.8556 -13.8347 -13.8347 -7.6798 -7.6798 -7.6631 -7.6631 -7.5367 -7.5367 -7.5319 -7.5319 -3.4234 -3.4234 -3.2819 -3.2819 -2.9343 -2.9343 -2.9299 -2.9299 -2.7279 -2.7279 -2.4950 -2.4950 -2.3354 -2.3354 -2.2092 -2.2092 -1.9943 -1.9943 -1.9765 -1.9765 -1.4927 -1.4927 -1.4458 -1.4458 -1.3409 -1.3409 -1.2787 -1.2787 -1.2073 -1.2073 -1.1270 -1.1270 -0.7763 -0.7763 -0.6794 -0.6794 -0.5864 -0.5864 -0.3212 -0.3212 -0.2181 -0.2181 -0.1378 -0.1378 0.1527 0.1527 0.1959 0.1959 0.5829 0.5829 0.8252 0.8252 1.1003 1.1003 1.2224 1.2224 1.8287 1.8287 1.9261 1.9261 2.0189 2.0189 2.1463 2.1463 7.1972 7.1972 7.3800 7.3800 7.4330 7.4330 7.7484 7.7484 7.8846 7.8846 7.9334 7.9334 8.0810 8.0810 8.2473 8.2473 8.2712 8.2712 8.4209 8.4210 8.5504 8.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8287-0.2741 ( 10514 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3520 -17.3520 -17.3448 -17.3448 -17.0146 -17.0146 -17.0007 -17.0007 -16.9659 -16.9659 -16.9415 -16.9415 -16.2369 -16.2369 -16.1706 -16.1706 -16.1400 -16.1400 -16.1324 -16.1324 -14.6608 -14.6608 -14.6342 -14.6342 -14.5668 -14.5668 -14.5168 -14.5168 -13.9255 -13.9255 -13.8943 -13.8943 -13.8513 -13.8513 -13.8377 -13.8377 -7.6809 -7.6809 -7.6602 -7.6602 -7.5464 -7.5464 -7.5243 -7.5243 -3.4267 -3.4267 -3.3020 -3.3020 -3.0560 -3.0560 -2.7550 -2.7550 -2.6905 -2.6905 -2.5197 -2.5197 -2.3343 -2.3343 -2.1946 -2.1946 -2.0811 -2.0811 -1.9730 -1.9730 -1.5327 -1.5327 -1.3996 -1.3996 -1.3160 -1.3160 -1.2857 -1.2857 -1.2149 -1.2149 -1.1039 -1.1039 -0.8181 -0.8181 -0.6467 -0.6467 -0.4813 -0.4813 -0.3700 -0.3700 -0.2178 -0.2178 -0.1711 -0.1711 0.0946 0.0946 0.1931 0.1931 0.6310 0.6310 0.7821 0.7821 1.1549 1.1549 1.1988 1.1988 1.8015 1.8015 1.9163 1.9163 2.0240 2.0240 2.1676 2.1676 7.1647 7.1647 7.3994 7.3994 7.6046 7.6046 7.6990 7.6990 7.7324 7.7324 7.9163 7.9163 8.0152 8.0152 8.2334 8.2334 8.4071 8.4071 8.4854 8.4854 8.5384 8.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5118 0.0000 ( 10470 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3544 -17.3544 -17.3505 -17.3505 -17.0226 -17.0226 -17.0090 -17.0090 -16.9668 -16.9668 -16.9279 -16.9279 -16.2401 -16.2401 -16.1429 -16.1429 -16.1355 -16.1355 -16.1322 -16.1322 -14.6797 -14.6797 -14.6156 -14.6156 -14.5966 -14.5966 -14.4933 -14.4933 -13.9447 -13.9447 -13.8797 -13.8797 -13.8606 -13.8606 -13.8432 -13.8432 -7.6752 -7.6752 -7.6277 -7.6277 -7.5623 -7.5623 -7.5356 -7.5356 -3.4422 -3.4422 -3.1555 -3.1555 -3.1438 -3.1438 -2.8363 -2.8363 -2.8171 -2.8171 -2.4863 -2.4863 -2.3913 -2.3913 -2.1966 -2.1966 -1.9180 -1.9180 -1.8384 -1.8384 -1.4277 -1.4277 -1.3133 -1.3133 -1.2930 -1.2930 -1.2049 -1.2049 -1.1740 -1.1740 -1.0841 -1.0841 -0.8629 -0.8629 -0.6327 -0.6327 -0.5912 -0.5912 -0.4504 -0.4504 -0.3404 -0.3404 -0.2260 -0.2260 0.0542 0.0542 0.1651 0.1651 0.7181 0.7181 0.7790 0.7790 1.0360 1.0360 1.0933 1.0933 1.7902 1.7902 1.8294 1.8294 2.1301 2.1301 2.2853 2.2853 7.0183 7.0183 7.2829 7.2829 7.3016 7.3016 7.6514 7.6514 7.7025 7.7025 7.8548 7.8548 8.0960 8.0960 8.2431 8.2431 8.3609 8.3609 8.4782 8.4782 8.6021 8.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5118 0.2958 ( 10506 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3540 -17.3540 -17.3499 -17.3499 -17.0213 -17.0213 -17.0099 -17.0099 -16.9601 -16.9601 -16.9365 -16.9365 -16.2202 -16.2202 -16.1740 -16.1740 -16.1338 -16.1338 -16.1256 -16.1256 -14.6615 -14.6615 -14.6332 -14.6332 -14.5677 -14.5677 -14.5182 -14.5182 -13.9303 -13.9303 -13.8987 -13.8987 -13.8544 -13.8544 -13.8472 -13.8472 -7.6631 -7.6631 -7.6395 -7.6395 -7.5551 -7.5551 -7.5420 -7.5420 -3.3726 -3.3726 -3.2621 -3.2621 -2.9837 -2.9837 -2.8361 -2.8361 -2.7549 -2.7549 -2.6608 -2.6608 -2.3187 -2.3187 -2.1552 -2.1552 -2.0503 -2.0503 -1.9862 -1.9862 -1.3918 -1.3918 -1.3212 -1.3212 -1.3068 -1.3068 -1.2677 -1.2677 -1.1131 -1.1131 -1.0704 -1.0704 -0.7702 -0.7702 -0.6806 -0.6806 -0.5185 -0.5185 -0.4702 -0.4702 -0.2627 -0.2627 -0.2199 -0.2199 0.0259 0.0259 0.1118 0.1118 0.7471 0.7471 0.8052 0.8052 1.0204 1.0204 1.0620 1.0620 1.8325 1.8325 1.9022 1.9022 2.0995 2.0995 2.2153 2.2153 7.1097 7.1097 7.2871 7.2871 7.4213 7.4213 7.5867 7.5867 7.6788 7.6788 7.8601 7.8601 7.8973 7.8973 8.1080 8.1080 8.4576 8.4576 8.4803 8.4803 8.5932 8.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5118-0.2958 ( 10506 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3540 -17.3540 -17.3499 -17.3499 -17.0213 -17.0213 -17.0099 -17.0099 -16.9601 -16.9601 -16.9365 -16.9365 -16.2202 -16.2202 -16.1740 -16.1740 -16.1338 -16.1338 -16.1256 -16.1256 -14.6615 -14.6615 -14.6332 -14.6332 -14.5677 -14.5677 -14.5182 -14.5182 -13.9303 -13.9303 -13.8987 -13.8987 -13.8544 -13.8544 -13.8472 -13.8472 -7.6631 -7.6631 -7.6395 -7.6395 -7.5551 -7.5551 -7.5420 -7.5420 -3.3726 -3.3726 -3.2621 -3.2621 -2.9837 -2.9837 -2.8361 -2.8361 -2.7549 -2.7549 -2.6608 -2.6608 -2.3187 -2.3187 -2.1552 -2.1552 -2.0503 -2.0503 -1.9862 -1.9862 -1.3918 -1.3918 -1.3212 -1.3212 -1.3068 -1.3068 -1.2677 -1.2677 -1.1131 -1.1131 -1.0704 -1.0704 -0.7702 -0.7702 -0.6806 -0.6806 -0.5185 -0.5185 -0.4702 -0.4702 -0.2627 -0.2627 -0.2199 -0.2199 0.0259 0.0259 0.1118 0.1118 0.7471 0.7471 0.8052 0.8052 1.0204 1.0204 1.0620 1.0620 1.8325 1.8325 1.9022 1.9022 2.0995 2.0995 2.2153 2.2153 7.1097 7.1097 7.2871 7.2871 7.4213 7.4213 7.5867 7.5867 7.6788 7.6788 7.8601 7.8601 7.8973 7.8973 8.1080 8.1080 8.4576 8.4576 8.4803 8.4803 8.5932 8.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3896 0.0434 ( 10484 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3544 -17.3544 -17.3508 -17.3508 -17.0228 -17.0228 -17.0099 -17.0099 -16.9656 -16.9656 -16.9275 -16.9275 -16.2360 -16.2360 -16.1491 -16.1491 -16.1360 -16.1360 -16.1310 -16.1310 -14.6442 -14.6442 -14.6367 -14.6367 -14.6086 -14.6086 -14.4968 -14.4968 -13.9353 -13.9353 -13.8857 -13.8857 -13.8583 -13.8583 -13.8469 -13.8469 -7.6689 -7.6689 -7.6306 -7.6306 -7.5567 -7.5567 -7.5447 -7.5447 -3.3569 -3.3569 -3.3124 -3.3124 -3.1412 -3.1412 -2.8712 -2.8712 -2.5625 -2.5625 -2.5332 -2.5332 -2.4394 -2.4394 -2.2876 -2.2876 -1.9445 -1.9445 -1.7655 -1.7655 -1.4678 -1.4678 -1.3418 -1.3418 -1.2589 -1.2589 -1.2132 -1.2132 -1.1230 -1.1230 -1.1175 -1.1175 -0.7469 -0.7469 -0.7016 -0.7016 -0.5312 -0.5312 -0.4714 -0.4714 -0.4684 -0.4684 -0.1937 -0.1937 0.1027 0.1027 0.1222 0.1222 0.6750 0.6750 0.9595 0.9595 0.9609 0.9609 1.0655 1.0655 1.7511 1.7511 1.8408 1.8408 2.0870 2.0870 2.3407 2.3407 7.0742 7.0742 7.2382 7.2382 7.3717 7.3717 7.5658 7.5658 7.7106 7.7106 7.7979 7.7979 8.1301 8.1301 8.2113 8.2113 8.4230 8.4231 8.4770 8.4771 8.6306 8.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3896 0.3392 ( 10487 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3541 -17.3541 -17.3500 -17.3500 -17.0218 -17.0218 -17.0103 -17.0103 -16.9590 -16.9590 -16.9360 -16.9360 -16.2179 -16.2179 -16.1721 -16.1721 -16.1376 -16.1376 -16.1273 -16.1273 -14.6438 -14.6438 -14.6191 -14.6191 -14.6068 -14.6068 -14.5101 -14.5101 -13.9376 -13.9376 -13.8835 -13.8835 -13.8621 -13.8621 -13.8473 -13.8473 -7.6621 -7.6621 -7.6325 -7.6325 -7.5629 -7.5629 -7.5424 -7.5424 -3.3328 -3.3328 -3.2904 -3.2904 -3.0596 -3.0596 -2.8503 -2.8503 -2.6274 -2.6274 -2.6194 -2.6194 -2.3877 -2.3877 -2.2541 -2.2541 -2.0485 -2.0485 -1.8906 -1.8906 -1.4318 -1.4318 -1.3609 -1.3609 -1.2830 -1.2830 -1.2299 -1.2299 -1.0999 -1.0999 -1.0718 -1.0718 -0.8101 -0.8101 -0.6313 -0.6313 -0.5377 -0.5377 -0.4588 -0.4588 -0.3288 -0.3288 -0.1648 -0.1648 0.0225 0.0225 0.1275 0.1275 0.6392 0.6392 0.9367 0.9367 0.9838 0.9838 1.0740 1.0740 1.7729 1.7729 1.9415 1.9415 2.0466 2.0466 2.2763 2.2763 7.0829 7.0829 7.2516 7.2516 7.4773 7.4773 7.5941 7.5941 7.7316 7.7316 7.7677 7.7677 8.0038 8.0038 8.1597 8.1597 8.3111 8.3111 8.4530 8.4530 8.6220 8.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7066 0.0217 ( 10509 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3558 -17.3558 -17.3425 -17.3425 -17.0182 -17.0182 -17.0029 -17.0029 -16.9671 -16.9671 -16.9308 -16.9308 -16.2566 -16.2566 -16.1532 -16.1532 -16.1485 -16.1485 -16.1217 -16.1217 -14.6732 -14.6732 -14.6377 -14.6377 -14.5614 -14.5614 -14.5103 -14.5103 -13.9172 -13.9172 -13.8912 -13.8912 -13.8676 -13.8676 -13.8304 -13.8304 -7.6896 -7.6896 -7.6549 -7.6549 -7.5467 -7.5467 -7.5210 -7.5210 -3.4561 -3.4561 -3.3406 -3.3406 -3.1003 -3.1003 -2.8182 -2.8182 -2.6041 -2.6041 -2.5078 -2.5078 -2.3459 -2.3459 -2.2294 -2.2294 -1.9004 -1.9004 -1.8182 -1.8182 -1.5802 -1.5802 -1.3916 -1.3916 -1.3600 -1.3600 -1.2693 -1.2693 -1.2055 -1.2055 -1.1251 -1.1251 -0.8394 -0.8394 -0.6894 -0.6894 -0.5065 -0.5065 -0.4120 -0.4120 -0.3153 -0.3153 -0.1289 -0.1289 0.1232 0.1232 0.2397 0.2397 0.5439 0.5439 0.9383 0.9383 1.0241 1.0241 1.2408 1.2408 1.7794 1.7794 1.8493 1.8493 2.0668 2.0668 2.2171 2.2171 7.1573 7.1573 7.3357 7.3357 7.4865 7.4865 7.6615 7.6615 7.8294 7.8294 7.9922 7.9922 8.0929 8.0929 8.3003 8.3003 8.3760 8.3760 8.4360 8.4360 8.4969 8.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7066 0.3175 ( 10512 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3521 -17.3521 -17.3448 -17.3448 -17.0137 -17.0137 -17.0023 -17.0023 -16.9630 -16.9630 -16.9438 -16.9438 -16.2252 -16.2252 -16.1855 -16.1855 -16.1476 -16.1476 -16.1214 -16.1214 -14.6556 -14.6556 -14.6436 -14.6436 -14.5567 -14.5567 -14.5223 -14.5223 -13.9202 -13.9202 -13.8986 -13.8986 -13.8556 -13.8556 -13.8347 -13.8347 -7.6798 -7.6798 -7.6631 -7.6631 -7.5367 -7.5367 -7.5319 -7.5319 -3.4234 -3.4234 -3.2819 -3.2819 -2.9343 -2.9343 -2.9299 -2.9299 -2.7279 -2.7279 -2.4950 -2.4950 -2.3354 -2.3354 -2.2092 -2.2092 -1.9943 -1.9943 -1.9765 -1.9765 -1.4927 -1.4927 -1.4458 -1.4458 -1.3409 -1.3409 -1.2787 -1.2787 -1.2073 -1.2073 -1.1270 -1.1270 -0.7763 -0.7763 -0.6794 -0.6794 -0.5864 -0.5864 -0.3212 -0.3212 -0.2181 -0.2181 -0.1378 -0.1378 0.1527 0.1527 0.1959 0.1959 0.5829 0.5829 0.8252 0.8252 1.1003 1.1003 1.2224 1.2224 1.8287 1.8287 1.9261 1.9261 2.0189 2.0189 2.1463 2.1463 7.1971 7.1971 7.3800 7.3800 7.4330 7.4330 7.7484 7.7484 7.8846 7.8846 7.9333 7.9333 8.0810 8.0810 8.2473 8.2473 8.2712 8.2712 8.4209 8.4210 8.5504 8.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7066-0.2741 ( 10514 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3520 -17.3520 -17.3448 -17.3448 -17.0146 -17.0146 -17.0007 -17.0007 -16.9659 -16.9659 -16.9415 -16.9415 -16.2369 -16.2369 -16.1706 -16.1706 -16.1400 -16.1400 -16.1324 -16.1324 -14.6608 -14.6608 -14.6342 -14.6342 -14.5668 -14.5668 -14.5168 -14.5168 -13.9255 -13.9255 -13.8943 -13.8943 -13.8513 -13.8513 -13.8377 -13.8377 -7.6809 -7.6809 -7.6602 -7.6602 -7.5464 -7.5464 -7.5243 -7.5243 -3.4267 -3.4267 -3.3020 -3.3020 -3.0560 -3.0560 -2.7550 -2.7550 -2.6905 -2.6905 -2.5197 -2.5197 -2.3343 -2.3343 -2.1946 -2.1946 -2.0811 -2.0811 -1.9730 -1.9730 -1.5327 -1.5327 -1.3996 -1.3996 -1.3160 -1.3160 -1.2857 -1.2857 -1.2149 -1.2149 -1.1039 -1.1039 -0.8181 -0.8181 -0.6467 -0.6467 -0.4813 -0.4813 -0.3700 -0.3700 -0.2178 -0.2178 -0.1711 -0.1711 0.0946 0.0946 0.1931 0.1931 0.6310 0.6310 0.7821 0.7821 1.1549 1.1549 1.1988 1.1988 1.8015 1.8015 1.9163 1.9163 2.0240 2.0240 2.1676 2.1676 7.1647 7.1647 7.3994 7.3994 7.6046 7.6046 7.6990 7.6990 7.7324 7.7324 7.9163 7.9163 8.0152 8.0152 8.2334 8.2334 8.4071 8.4071 8.4854 8.4854 8.5384 8.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2443 0.0868 ( 10514 PWs) bands (ev): -36.0412 -36.0412 -36.0383 -36.0383 -17.3562 -17.3562 -17.3367 -17.3367 -17.0131 -17.0131 -16.9991 -16.9991 -16.9648 -16.9648 -16.9309 -16.9309 -16.2697 -16.2697 -16.1683 -16.1683 -16.1483 -16.1483 -16.1267 -16.1267 -14.6766 -14.6766 -14.6377 -14.6377 -14.5348 -14.5348 -14.5232 -14.5232 -13.9165 -13.9165 -13.8818 -13.8818 -13.8766 -13.8766 -13.8156 -13.8156 -7.6922 -7.6922 -7.6888 -7.6888 -7.5323 -7.5323 -7.5104 -7.5104 -3.5055 -3.5055 -3.4068 -3.4068 -3.0174 -3.0174 -2.8602 -2.8602 -2.5374 -2.5374 -2.4701 -2.4701 -2.3237 -2.3237 -2.1845 -2.1845 -1.8630 -1.8630 -1.8096 -1.8096 -1.7241 -1.7241 -1.5054 -1.5054 -1.4556 -1.4556 -1.2730 -1.2730 -1.2580 -1.2580 -1.1636 -1.1636 -0.8356 -0.8356 -0.6294 -0.6294 -0.6006 -0.6006 -0.2833 -0.2833 -0.2759 -0.2759 -0.0446 -0.0446 0.1303 0.1303 0.3807 0.3807 0.4323 0.4323 1.0095 1.0095 1.0731 1.0731 1.3167 1.3167 1.8092 1.8092 1.9179 1.9179 1.9729 1.9729 2.0823 2.0823 7.4795 7.4795 7.4831 7.4831 7.5262 7.5262 7.5303 7.5303 7.9899 7.9899 8.0514 8.0514 8.0783 8.0783 8.2951 8.2951 8.3599 8.3599 8.4517 8.4517 8.5178 8.5178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2443 0.3826 ( 10490 PWs) bands (ev): -36.0405 -36.0405 -36.0390 -36.0390 -17.3504 -17.3504 -17.3405 -17.3405 -17.0059 -17.0059 -16.9942 -16.9942 -16.9664 -16.9664 -16.9482 -16.9482 -16.2376 -16.2376 -16.1781 -16.1781 -16.1573 -16.1573 -16.1363 -16.1363 -14.6637 -14.6637 -14.6440 -14.6440 -14.5341 -14.5341 -14.5282 -14.5282 -13.9170 -13.9170 -13.9078 -13.9078 -13.8448 -13.8448 -13.8223 -13.8223 -7.6893 -7.6893 -7.6875 -7.6875 -7.5288 -7.5288 -7.5178 -7.5178 -3.4205 -3.4205 -3.3928 -3.3928 -3.0130 -3.0130 -2.7185 -2.7185 -2.6967 -2.6967 -2.4718 -2.4718 -2.3692 -2.3692 -2.1538 -2.1538 -2.0568 -2.0568 -1.9720 -1.9720 -1.5893 -1.5893 -1.5053 -1.5053 -1.4256 -1.4256 -1.3325 -1.3325 -1.2348 -1.2348 -1.1767 -1.1767 -0.7551 -0.7551 -0.6565 -0.6565 -0.5267 -0.5267 -0.2940 -0.2940 -0.1725 -0.1725 -0.1423 -0.1423 0.2592 0.2592 0.3547 0.3547 0.5140 0.5140 0.7509 0.7509 1.2221 1.2221 1.2951 1.2951 1.8543 1.8543 1.9494 1.9494 1.9552 1.9552 2.0252 2.0252 7.3868 7.3868 7.3874 7.3874 7.6378 7.6378 7.7279 7.7279 7.9799 7.9799 8.0749 8.0749 8.1443 8.1443 8.1496 8.1496 8.4361 8.4361 8.4547 8.4547 8.6069 8.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0673 ev ! total energy = -495.15782878 Ry Harris-Foulkes estimate = -495.15782878 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.86716838 Ry hartree contribution = 151.07766418 Ry xc contribution = -129.51774402 Ry ewald contribution = -298.85058057 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaxC2N3x2.save init_run : 18.24s CPU 10.08s WALL ( 1 calls) electrons : 386.73s CPU 251.89s WALL ( 1 calls) Called by init_run: wfcinit : 16.36s CPU 8.72s WALL ( 1 calls) potinit : 0.31s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 312.16s CPU 212.38s WALL ( 12 calls) sum_band : 69.67s CPU 36.47s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.18s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.33s CPU 0.17s WALL ( 13 calls) newd : 4.30s CPU 2.73s WALL ( 13 calls) mix_rho : 0.26s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.68s WALL ( 650 calls) cegterg : 301.00s CPU 206.55s WALL ( 312 calls) Called by sum_band: sum_band:bec : 5.14s CPU 2.61s WALL ( 312 calls) addusdens : 2.39s CPU 1.63s WALL ( 12 calls) Called by *egterg: h_psi : 203.00s CPU 121.00s WALL ( 1441 calls) s_psi : 18.88s CPU 12.59s WALL ( 1441 calls) g_psi : 0.36s CPU 0.28s WALL ( 1103 calls) cdiaghg : 51.10s CPU 48.41s WALL ( 1415 calls) cegterg:over : 10.84s CPU 10.67s WALL ( 1103 calls) cegterg:upda : 12.98s CPU 9.56s WALL ( 1103 calls) cegterg:last : 3.00s CPU 3.00s WALL ( 312 calls) cdiaghg:chol : 2.95s CPU 2.98s WALL ( 1415 calls) cdiaghg:inve : 2.33s CPU 2.29s WALL ( 1415 calls) cdiaghg:para : 4.28s CPU 4.04s WALL ( 2830 calls) Called by h_psi: h_psi:vloc : 158.55s CPU 91.92s WALL ( 1441 calls) h_psi:vnl : 43.33s CPU 28.44s WALL ( 1441 calls) add_vuspsi : 20.97s CPU 13.79s WALL ( 1441 calls) General routines calbec : 33.82s CPU 20.50s WALL ( 1753 calls) fft : 0.94s CPU 0.49s WALL ( 387 calls) ffts : 0.09s CPU 0.05s WALL ( 100 calls) fftw : 189.09s CPU 106.43s WALL ( 562116 calls) interpolate : 0.28s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 70.02s CPU 42.76s WALL ( 562603 calls) PWSCF : 6m52.51s CPU 4m31.73s WALL This run was terminated on: 18:55:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=