Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:39 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 72 43 12 2086 972 146 Max 73 44 14 2089 990 147 Sum 4651 2803 793 133573 62703 9365 bravais-lattice index = 14 lattice parameter (alat) = 13.6079 a.u. unit-cell volume = 1137.9487 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 13.607917 celldm(2)= 1.000000 celldm(3)= 0.521455 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.521455 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.917710 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Ca read from file: /home/autes/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. # 3 for Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2739585), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5479171), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8218756), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2739585), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5479171), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8218756), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2739585), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5479171), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8218756), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2739585), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5479171), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8218756), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 133573 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 62703 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 262, 158) NL pseudopotentials 0.59 Mb ( 131, 294) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2089) G-vector shells 0.01 Mb ( 977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 262, 632) Each subspace H/S matrix 6.09 Mb ( 632, 632) Each matrix 1.42 Mb ( 294, 2, 158) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.99128, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 96.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 1.3 total cpu time spent up to now is 41.6 secs total energy = -1515.55725930 Ry Harris-Foulkes estimate = -1516.49284330 Ry estimated scf accuracy < 1.16168545 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 4.9 total cpu time spent up to now is 63.6 secs total energy = -1514.48938047 Ry Harris-Foulkes estimate = -1517.62904889 Ry estimated scf accuracy < 11.46198098 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 4.0 total cpu time spent up to now is 83.7 secs total energy = -1515.92875746 Ry Harris-Foulkes estimate = -1516.57127773 Ry estimated scf accuracy < 3.12809556 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 96.1 secs total energy = -1516.21553972 Ry Harris-Foulkes estimate = -1516.29313133 Ry estimated scf accuracy < 0.25802888 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.5 total cpu time spent up to now is 111.4 secs total energy = -1516.24668257 Ry Harris-Foulkes estimate = -1516.25348307 Ry estimated scf accuracy < 0.02281481 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 6.2 total cpu time spent up to now is 131.8 secs total energy = -1516.24871855 Ry Harris-Foulkes estimate = -1516.25063897 Ry estimated scf accuracy < 0.00508865 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 2.3 total cpu time spent up to now is 145.7 secs total energy = -1516.24959618 Ry Harris-Foulkes estimate = -1516.24991376 Ry estimated scf accuracy < 0.00071045 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 159.0 secs total energy = -1516.24974578 Ry Harris-Foulkes estimate = -1516.24975344 Ry estimated scf accuracy < 0.00002281 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.4 total cpu time spent up to now is 173.2 secs total energy = -1516.24975019 Ry Harris-Foulkes estimate = -1516.24975045 Ry estimated scf accuracy < 0.00000080 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.3 total cpu time spent up to now is 189.4 secs total energy = -1516.24975040 Ry Harris-Foulkes estimate = -1516.24975041 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 2.4 total cpu time spent up to now is 203.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7823 PWs) bands (ev): -61.6588 -61.6588 -61.6416 -61.6416 -61.6416 -61.6416 -61.6087 -61.6087 -61.5994 -61.5994 -61.5994 -61.5994 -32.2908 -32.2908 -32.2905 -32.2905 -32.2730 -32.2730 -32.2442 -32.2442 -32.2413 -32.2413 -32.1868 -32.1868 -28.4575 -28.4575 -28.4510 -28.4510 -28.4377 -28.4377 -28.4080 -28.4080 -28.3990 -28.3990 -28.3763 -28.3763 -28.3693 -28.3693 -28.3665 -28.3665 -28.3051 -28.3051 -28.2629 -28.2629 -28.2625 -28.2625 -28.2584 -28.2584 -23.7317 -23.7317 -5.0626 -5.0626 -4.7187 -4.7187 -4.6461 -4.6461 3.1841 3.1841 4.2735 4.2735 5.1703 5.1703 5.1878 5.1878 9.8585 9.8585 9.8661 9.8661 10.3546 10.3546 11.0382 11.0382 11.1704 11.1704 11.1706 11.1706 11.9114 11.9114 11.9266 11.9266 12.3997 12.3997 12.8998 12.8998 12.9368 12.9368 13.0383 13.0383 13.1825 13.1825 13.2321 13.2321 13.2733 13.2733 13.3545 13.3545 13.3719 13.3719 13.7977 13.7977 13.8469 13.8469 14.3882 14.3882 14.6979 14.6979 14.7002 14.7002 14.8246 14.8246 14.8701 14.8701 14.8721 14.8721 14.8995 14.8995 15.2480 15.2480 15.4210 15.4210 15.5080 15.5080 15.5704 15.5704 15.6260 15.6260 16.1647 16.1647 16.2606 16.2606 16.3174 16.3174 17.9004 17.9004 17.9261 17.9261 18.4305 18.4305 18.5817 18.5817 19.2622 19.2622 19.3270 19.3270 19.8510 19.8510 19.9588 19.9588 20.0584 20.0584 20.4536 20.4536 21.1835 21.1835 21.1894 21.1894 21.4833 21.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2740 ( 7805 PWs) bands (ev): -61.6579 -61.6579 -61.6412 -61.6412 -61.6412 -61.6412 -61.6094 -61.6094 -61.5996 -61.5996 -61.5996 -61.5996 -32.2901 -32.2895 -32.2895 -32.2895 -32.2697 -32.2697 -32.2459 -32.2459 -32.2438 -32.2427 -32.1911 -32.1911 -28.4663 -28.4663 -28.4454 -28.4454 -28.4364 -28.4364 -28.4190 -28.4052 -28.4052 -28.4040 -28.3784 -28.3746 -28.3746 -28.3609 -28.3504 -28.3504 -28.3116 -28.2983 -28.2743 -28.2721 -28.2721 -28.2625 -28.2563 -28.2563 -23.7299 -23.7299 -5.0661 -5.0661 -4.7137 -4.7135 -4.6679 -4.6679 3.3437 3.3437 4.3277 4.3277 5.1962 5.2105 5.2204 5.2204 9.9743 9.9868 9.9868 9.9936 10.1934 10.1934 11.2396 11.2396 11.2581 11.2591 11.2628 11.2628 11.8822 11.8960 11.9029 11.9029 12.0706 12.0706 12.7404 12.7404 12.8170 12.8170 12.9531 12.9566 12.9882 12.9882 13.2554 13.2599 13.3221 13.3221 13.5176 13.5176 13.6327 13.6327 13.8319 13.8319 13.8323 13.8541 14.1198 14.1198 14.4923 14.5581 14.5581 14.6069 14.7955 14.8703 14.8703 14.8932 14.8932 14.9340 14.9610 14.9964 15.2214 15.2214 15.4023 15.4023 15.4254 15.4254 15.4667 15.4988 15.6648 15.6648 16.1137 16.1137 16.1678 16.2017 16.4197 16.4197 17.7358 17.7541 17.7541 17.7548 18.5110 18.5110 18.6882 18.7405 18.7785 18.7785 18.8901 18.8901 19.8715 19.8715 19.9454 19.9611 20.0545 20.0545 20.5763 20.5763 21.1048 21.1049 21.1093 21.1383 21.2682 21.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5479 ( 7823 PWs) bands (ev): -61.6559 -61.6559 -61.6406 -61.6406 -61.6406 -61.6406 -61.6112 -61.6112 -61.6000 -61.6000 -61.6000 -61.6000 -32.2877 -32.2870 -32.2870 -32.2868 -32.2604 -32.2604 -32.2504 -32.2504 -32.2490 -32.2474 -32.2027 -32.2027 -28.4776 -28.4776 -28.4454 -28.4454 -28.4301 -28.4301 -28.4254 -28.4155 -28.4110 -28.4110 -28.3751 -28.3751 -28.3560 -28.3477 -28.3347 -28.3347 -28.3115 -28.2984 -28.2900 -28.2825 -28.2825 -28.2741 -28.2613 -28.2613 -23.7260 -23.7260 -5.0782 -5.0782 -4.7119 -4.7119 -4.7022 -4.7019 3.7558 3.7558 4.4395 4.4395 5.2643 5.2823 5.2889 5.2889 9.8855 9.8855 10.3020 10.3067 10.3067 10.3322 11.1857 11.1857 11.4339 11.4339 11.4341 11.4385 11.6889 11.6889 11.9553 11.9624 11.9746 11.9746 12.3123 12.3123 12.6291 12.6291 13.0123 13.0167 13.0230 13.0230 13.0981 13.1481 13.1755 13.1755 13.6025 13.6025 13.7256 13.7256 13.7814 13.8020 13.8513 13.8513 13.9256 13.9256 14.2878 14.3127 14.3154 14.3154 14.9372 14.9372 14.9424 15.0515 15.0521 15.0521 15.0728 15.1096 15.2842 15.2842 15.3001 15.3001 15.4520 15.4520 15.4645 15.5159 15.6649 15.6649 15.8692 15.8799 15.8799 15.9185 16.5729 16.5729 17.1750 17.1935 17.1935 17.2126 18.1328 18.1483 18.1483 18.2048 18.2048 18.2088 19.7321 19.7405 19.7405 19.8171 19.9263 19.9263 20.4040 20.4040 20.7625 20.7625 20.7659 20.7819 20.8493 20.8493 21.7859 21.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8219 ( 7834 PWs) bands (ev): -61.6542 -61.6542 -61.6400 -61.6400 -61.6400 -61.6400 -61.6127 -61.6127 -61.6004 -61.6004 -61.6004 -61.6004 -32.2849 -32.2844 -32.2844 -32.2843 -32.2545 -32.2545 -32.2531 -32.2523 -32.2487 -32.2487 -32.2163 -32.2163 -28.4852 -28.4852 -28.4482 -28.4482 -28.4272 -28.4242 -28.4221 -28.4221 -28.4102 -28.4102 -28.3804 -28.3804 -28.3357 -28.3307 -28.3271 -28.3271 -28.3128 -28.3059 -28.2957 -28.2940 -28.2817 -28.2817 -28.2716 -28.2716 -23.7228 -23.7228 -5.0927 -5.0927 -4.7414 -4.7414 -4.6928 -4.6926 4.2084 4.2084 4.4660 4.4660 5.3204 5.3285 5.3386 5.3386 9.6905 9.6905 10.3771 10.3771 10.6825 10.6825 10.7013 10.7206 11.4701 11.4734 11.4812 11.4812 11.8664 11.8664 12.0663 12.0663 12.1434 12.1434 12.1505 12.1720 12.7034 12.7501 12.7683 12.7683 12.8304 12.8304 13.1406 13.1518 13.1759 13.1759 13.5131 13.5131 13.6684 13.6684 13.7044 13.7215 13.8049 13.8049 14.2465 14.2465 14.3359 14.3909 14.4113 14.4113 14.9875 14.9875 15.0384 15.0384 15.0726 15.1036 15.1635 15.1635 15.2647 15.2678 15.2928 15.2928 15.3860 15.3860 15.4163 15.4552 15.5605 15.5605 15.6885 15.6980 15.6980 15.7142 16.4158 16.4183 16.4472 16.4472 16.6966 16.6966 17.9280 17.9341 17.9341 17.9694 18.0060 18.0060 19.4110 19.4213 19.4213 19.4453 20.4898 20.4898 20.9318 20.9318 21.1266 21.1408 21.1408 21.1409 21.7013 21.7013 21.8721 21.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7822 PWs) bands (ev): -61.6575 -61.6575 -61.6435 -61.6435 -61.6416 -61.6416 -61.6079 -61.6079 -61.5996 -61.5996 -61.5994 -61.5994 -32.2959 -32.2959 -32.2909 -32.2909 -32.2700 -32.2700 -32.2427 -32.2427 -32.2363 -32.2363 -32.1906 -32.1906 -28.4736 -28.4736 -28.4451 -28.4451 -28.4379 -28.4379 -28.4083 -28.4083 -28.3942 -28.3942 -28.3802 -28.3802 -28.3621 -28.3621 -28.3503 -28.3503 -28.3047 -28.3047 -28.2754 -28.2754 -28.2645 -28.2645 -28.2582 -28.2582 -23.7316 -23.7316 -5.0629 -5.0629 -4.7193 -4.7193 -4.6462 -4.6462 3.3486 3.3486 4.1690 4.1690 5.0372 5.0372 5.1500 5.1500 9.9287 9.9287 10.1019 10.1019 10.4865 10.4865 11.0282 11.0282 11.0868 11.0868 11.1837 11.1837 11.8429 11.8429 11.9591 11.9591 12.4321 12.4321 12.7581 12.7581 12.8994 12.8994 12.9962 12.9962 13.0731 13.0731 13.0916 13.0916 13.1688 13.1688 13.5631 13.5631 13.6305 13.6305 13.7815 13.7815 13.9272 13.9272 14.1859 14.1859 14.4883 14.4883 14.6157 14.6157 14.6657 14.6657 14.7553 14.7553 14.8797 14.8797 15.0979 15.0979 15.2704 15.2704 15.3195 15.3195 15.4573 15.4573 15.7728 15.7728 15.9428 15.9428 16.0464 16.0464 16.2966 16.2966 16.7990 16.7990 17.2317 17.2317 17.6160 17.6160 18.5063 18.5063 18.7302 18.7302 19.0821 19.0821 19.1753 19.1753 19.5208 19.5208 20.0365 20.0365 20.2472 20.2472 20.4484 20.4484 21.0198 21.0198 21.3671 21.3671 21.8061 21.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2740 ( 7849 PWs) bands (ev): -61.6568 -61.6568 -61.6429 -61.6429 -61.6413 -61.6413 -61.6088 -61.6088 -61.5998 -61.5998 -61.5996 -61.5996 -32.2940 -32.2938 -32.2901 -32.2897 -32.2681 -32.2677 -32.2448 -32.2445 -32.2389 -32.2379 -32.1947 -32.1947 -28.4750 -28.4749 -28.4517 -28.4405 -28.4352 -28.4332 -28.4151 -28.4125 -28.4045 -28.3952 -28.3764 -28.3741 -28.3674 -28.3606 -28.3407 -28.3385 -28.3121 -28.2978 -28.2851 -28.2793 -28.2728 -28.2703 -28.2560 -28.2541 -23.7299 -23.7299 -5.0664 -5.0664 -4.7142 -4.7140 -4.6681 -4.6680 3.4959 3.4959 4.2392 4.2393 5.0780 5.0848 5.1842 5.1901 10.0268 10.0361 10.2161 10.2219 10.4252 10.4295 10.8996 10.9023 11.2758 11.2766 11.3289 11.3291 11.8391 11.8506 11.8772 11.8827 12.1665 12.1705 12.6257 12.6303 12.7061 12.7168 12.9776 12.9867 13.0169 13.0178 13.0762 13.0768 13.3340 13.3368 13.4508 13.4577 13.5355 13.5458 13.7458 13.7771 13.9180 13.9451 14.2047 14.2311 14.4714 14.4986 14.5657 14.6001 14.6905 14.6955 14.7804 14.8105 14.9654 14.9890 15.0520 15.1284 15.2265 15.2303 15.3265 15.3291 15.4117 15.4653 15.5389 15.5506 15.9207 15.9338 16.1232 16.1455 16.3730 16.3834 16.6107 16.6263 17.4857 17.5163 17.5691 17.5897 18.3352 18.3691 18.3786 18.4125 18.7151 18.7191 18.7605 18.7912 19.4274 19.4408 20.1032 20.1065 20.1640 20.1724 20.8972 20.9114 21.1148 21.1494 21.2715 21.2720 21.5295 21.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5479 ( 7833 PWs) bands (ev): -61.6553 -61.6553 -61.6415 -61.6415 -61.6406 -61.6406 -61.6108 -61.6108 -61.6001 -61.6001 -61.6000 -61.6000 -32.2891 -32.2888 -32.2875 -32.2870 -32.2621 -32.2614 -32.2496 -32.2490 -32.2442 -32.2425 -32.2054 -32.2053 -28.4786 -28.4774 -28.4541 -28.4403 -28.4360 -28.4326 -28.4171 -28.4169 -28.4071 -28.4018 -28.3798 -28.3705 -28.3541 -28.3535 -28.3338 -28.3277 -28.3125 -28.3067 -28.2950 -28.2892 -28.2826 -28.2723 -28.2610 -28.2535 -23.7260 -23.7260 -5.0784 -5.0783 -4.7120 -4.7120 -4.7025 -4.7022 3.8711 3.8712 4.3951 4.3953 5.1762 5.1852 5.2642 5.2717 9.9650 9.9680 10.3997 10.4055 10.5046 10.5152 11.0221 11.0249 11.2950 11.2987 11.4863 11.4887 11.6906 11.6935 11.8196 11.8200 11.9072 11.9156 12.3252 12.3360 12.6302 12.6366 12.9076 12.9335 12.9601 12.9657 13.1832 13.1898 13.2543 13.2704 13.3528 13.3778 13.5324 13.5446 13.6953 13.7269 13.9868 13.9919 14.0680 14.0710 14.3230 14.3788 14.6396 14.6842 14.7765 14.8037 14.8592 14.8629 15.0687 15.0720 15.1053 15.1664 15.1704 15.2095 15.2418 15.2573 15.3864 15.4311 15.5059 15.5569 15.7386 15.8050 15.9746 16.0158 16.2293 16.2517 16.5231 16.5340 17.0924 17.0989 17.3696 17.3953 18.0036 18.0844 18.1081 18.1863 18.3424 18.3479 19.0238 19.0667 19.3451 19.3572 19.7718 19.7908 20.4822 20.5041 20.7211 20.7311 21.2271 21.2293 21.3992 21.4060 21.8834 21.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8219 ( 7824 PWs) bands (ev): -61.6540 -61.6540 -61.6402 -61.6402 -61.6400 -61.6400 -61.6126 -61.6126 -61.6004 -61.6004 -61.6004 -61.6004 -32.2848 -32.2844 -32.2843 -32.2842 -32.2556 -32.2551 -32.2532 -32.2532 -32.2473 -32.2461 -32.2171 -32.2170 -28.4817 -28.4810 -28.4513 -28.4462 -28.4380 -28.4351 -28.4147 -28.4133 -28.4055 -28.4044 -28.3789 -28.3760 -28.3449 -28.3378 -28.3314 -28.3271 -28.3247 -28.3124 -28.3014 -28.2966 -28.2815 -28.2722 -28.2652 -28.2583 -23.7228 -23.7228 -5.0928 -5.0928 -4.7414 -4.7414 -4.6931 -4.6929 4.2604 4.2607 4.4882 4.4885 5.2583 5.2625 5.3279 5.3312 9.7480 9.7480 10.1974 10.1986 10.8279 10.8325 10.9404 10.9514 11.3359 11.3386 11.4363 11.4372 11.6666 11.6700 11.8890 11.8897 11.9755 11.9762 12.2300 12.2316 12.6534 12.6620 12.8516 12.8635 13.0098 13.0125 13.1966 13.2058 13.2364 13.2447 13.4710 13.4827 13.6229 13.6680 13.7315 13.7553 13.8343 13.8545 14.2852 14.2904 14.3497 14.4285 14.6366 14.6575 14.7793 14.7933 14.8591 14.9345 14.9518 14.9734 15.0888 15.1427 15.1700 15.2124 15.2222 15.2814 15.3887 15.4076 15.4096 15.4530 15.5529 15.5858 15.5892 15.6327 15.6860 15.7064 16.6030 16.6246 16.7118 16.7298 17.0631 17.0759 17.9777 17.9996 18.0357 18.0645 18.3040 18.3150 18.9377 18.9396 19.0616 19.0654 20.1680 20.1714 20.6221 20.6254 21.0505 21.0608 21.4280 21.4290 21.5992 21.6008 21.9458 21.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7844 PWs) bands (ev): -61.6558 -61.6558 -61.6458 -61.6458 -61.6416 -61.6416 -61.6071 -61.6071 -61.5998 -61.5998 -61.5995 -61.5995 -32.2997 -32.2997 -32.2912 -32.2912 -32.2685 -32.2685 -32.2423 -32.2423 -32.2293 -32.2293 -32.1956 -32.1956 -28.4820 -28.4820 -28.4478 -28.4478 -28.4365 -28.4365 -28.4062 -28.4062 -28.3927 -28.3927 -28.3816 -28.3816 -28.3563 -28.3563 -28.3245 -28.3245 -28.3106 -28.3106 -28.2892 -28.2892 -28.2682 -28.2682 -28.2589 -28.2589 -23.7316 -23.7316 -5.0633 -5.0633 -4.7198 -4.7198 -4.6463 -4.6463 3.6458 3.6458 3.9253 3.9253 4.9047 4.9047 5.1211 5.1211 10.0768 10.0768 10.4289 10.4289 10.4403 10.4403 11.0382 11.0382 11.1182 11.1182 11.1383 11.1383 11.7756 11.7756 12.0026 12.0026 12.4938 12.4938 12.5731 12.5731 12.7472 12.7472 12.9379 12.9379 13.0329 13.0329 13.0811 13.0811 13.1665 13.1665 13.5125 13.5125 13.5612 13.5612 13.6189 13.6189 14.0606 14.0606 14.3904 14.3904 14.4970 14.4970 14.6654 14.6654 14.6826 14.6826 14.7697 14.7697 14.8088 14.8088 15.0691 15.0691 15.1681 15.1681 15.3813 15.3813 15.5183 15.5183 15.5434 15.5434 15.8436 15.8436 16.2907 16.2907 16.4851 16.4851 16.7717 16.7717 17.2210 17.2210 17.4158 17.4158 18.5304 18.5304 18.6154 18.6154 18.7570 18.7570 19.0817 19.0817 19.5581 19.5581 20.0938 20.0938 20.4655 20.4655 20.5348 20.5348 20.8575 20.8575 21.1403 21.1403 21.7870 21.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2740 ( 7852 PWs) bands (ev): -61.6554 -61.6554 -61.6449 -61.6449 -61.6413 -61.6413 -61.6081 -61.6081 -61.5999 -61.5999 -61.5996 -61.5996 -32.2971 -32.2971 -32.2904 -32.2899 -32.2672 -32.2667 -32.2445 -32.2440 -32.2322 -32.2311 -32.1994 -32.1993 -28.4815 -28.4808 -28.4561 -28.4404 -28.4346 -28.4276 -28.4173 -28.4106 -28.4056 -28.3902 -28.3804 -28.3744 -28.3643 -28.3390 -28.3321 -28.3212 -28.3178 -28.3051 -28.2934 -28.2920 -28.2766 -28.2713 -28.2553 -28.2553 -23.7299 -23.7299 -5.0667 -5.0667 -4.7147 -4.7144 -4.6682 -4.6681 3.7661 3.7666 4.0275 4.0284 4.9555 4.9607 5.1593 5.1652 10.1753 10.1878 10.4723 10.4841 10.5463 10.5483 10.9546 10.9557 11.0812 11.0876 11.2028 11.2111 11.8229 11.8300 11.8798 11.8908 12.3856 12.4051 12.4212 12.4261 12.5968 12.6126 12.7673 12.7762 12.9063 12.9076 13.0506 13.0681 13.3273 13.3729 13.4113 13.4234 13.4609 13.4721 13.6684 13.6903 13.9774 14.0136 14.4001 14.4221 14.4797 14.5088 14.5496 14.5910 14.7454 14.8232 14.8537 14.8701 14.9191 15.0031 15.0685 15.0958 15.1015 15.1645 15.2456 15.2479 15.3072 15.3519 15.5210 15.5865 16.2255 16.3281 16.3331 16.3529 16.4592 16.4602 16.9476 16.9483 16.9858 17.0003 17.6139 17.6560 17.9366 18.0361 18.2423 18.2928 18.6642 18.7174 18.7357 18.7360 18.9875 19.0273 20.2660 20.2751 20.3295 20.3449 20.7157 20.7279 21.1766 21.1915 21.3771 21.4066 21.8024 21.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8199 0.8118 0.2156 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5479 ( 7840 PWs) bands (ev): -61.6546 -61.6546 -61.6425 -61.6425 -61.6406 -61.6406 -61.6104 -61.6104 -61.6002 -61.6002 -61.6000 -61.6000 -32.2906 -32.2905 -32.2877 -32.2871 -32.2629 -32.2619 -32.2494 -32.2487 -32.2388 -32.2369 -32.2088 -32.2086 -28.4793 -28.4766 -28.4625 -28.4364 -28.4341 -28.4332 -28.4183 -28.4163 -28.4038 -28.3923 -28.3839 -28.3765 -28.3518 -28.3364 -28.3348 -28.3315 -28.3172 -28.3140 -28.3003 -28.2938 -28.2832 -28.2684 -28.2601 -28.2496 -23.7259 -23.7259 -5.0785 -5.0785 -4.7121 -4.7120 -4.7029 -4.7026 4.0583 4.0592 4.2805 4.2817 5.0757 5.0827 5.2501 5.2578 10.0862 10.0893 10.4767 10.4776 10.7998 10.8027 10.9070 10.9083 11.1005 11.1135 11.4071 11.4230 11.6633 11.6665 11.7629 11.7641 11.9358 11.9504 12.2039 12.2281 12.5692 12.5765 12.8563 12.8773 12.9047 12.9125 13.0862 13.1118 13.2596 13.2716 13.3890 13.4216 13.4788 13.4799 13.7186 13.8237 14.0061 14.0261 14.1716 14.2037 14.3566 14.3884 14.6702 14.6717 14.8090 14.8187 14.8604 14.8753 14.8853 14.9540 15.0998 15.1212 15.1761 15.1941 15.2151 15.2463 15.2846 15.3922 15.4483 15.5328 16.0294 16.0359 16.1589 16.1987 16.4633 16.5064 16.8638 16.9043 17.2900 17.3343 17.3569 17.3598 17.4715 17.6214 17.7777 17.8707 18.2780 18.3073 18.8846 18.8990 18.9593 18.9944 19.7885 19.8036 20.6476 20.6502 20.8827 20.8928 21.2943 21.2986 21.5885 21.6135 22.1039 22.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.8219 ( 7820 PWs) bands (ev): -61.6540 -61.6540 -61.6403 -61.6403 -61.6400 -61.6400 -61.6125 -61.6125 -61.6004 -61.6004 -61.6004 -61.6004 -32.2847 -32.2844 -32.2841 -32.2840 -32.2566 -32.2557 -32.2534 -32.2533 -32.2461 -32.2441 -32.2180 -32.2179 -28.4766 -28.4715 -28.4653 -28.4524 -28.4341 -28.4318 -28.4122 -28.4109 -28.4042 -28.4012 -28.3721 -28.3713 -28.3569 -28.3480 -28.3349 -28.3343 -28.3266 -28.3181 -28.3019 -28.2962 -28.2811 -28.2703 -28.2572 -28.2503 -23.7228 -23.7228 -5.0929 -5.0929 -4.7415 -4.7415 -4.6934 -4.6932 4.3156 4.3162 4.5190 4.5198 5.1764 5.1796 5.3249 5.3284 9.8176 9.8180 10.0919 10.0923 11.0278 11.0335 11.1011 11.1172 11.3013 11.3078 11.3896 11.3959 11.4657 11.4846 11.6882 11.6954 11.7231 11.7259 12.2347 12.2388 12.6553 12.6682 13.0380 13.0449 13.0986 13.1065 13.2280 13.2415 13.2499 13.2671 13.4312 13.5027 13.5853 13.6513 13.7273 13.7370 13.8402 13.9098 14.3090 14.3148 14.4609 14.4675 14.5989 14.6192 14.7307 14.7741 14.8616 14.9659 14.9822 15.0096 15.0407 15.0542 15.1122 15.1248 15.1830 15.2551 15.2555 15.2877 15.3003 15.3186 15.5195 15.5606 15.6226 15.6597 15.7476 15.7698 16.9186 16.9707 17.1184 17.1272 17.2669 17.2959 17.8705 17.9414 18.0853 18.1153 18.4527 18.5227 18.5413 18.5560 18.9426 18.9490 19.9949 20.0143 20.1060 20.1298 21.1345 21.1516 21.5419 21.5598 21.5728 21.5737 21.8578 21.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.4549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 7882 PWs) bands (ev): -61.6558 -61.6558 -61.6459 -61.6459 -61.6416 -61.6416 -61.6072 -61.6072 -61.5998 -61.5998 -61.5995 -61.5995 -32.2997 -32.2996 -32.2914 -32.2911 -32.2690 -32.2683 -32.2432 -32.2406 -32.2305 -32.2289 -32.1956 -32.1955 -28.4861 -28.4740 -28.4550 -28.4453 -28.4448 -28.4319 -28.4053 -28.4018 -28.3921 -28.3886 -28.3835 -28.3803 -28.3587 -28.3560 -28.3366 -28.3220 -28.3125 -28.3033 -28.2888 -28.2866 -28.2691 -28.2648 -28.2641 -28.2581 -23.7316 -23.7316 -5.0634 -5.0632 -4.7200 -4.7197 -4.6464 -4.6463 3.6157 3.6174 3.9772 3.9797 4.8397 4.8489 5.1542 5.1561 10.1131 10.1195 10.2377 10.2440 10.7346 10.7470 10.8354 10.8382 11.1273 11.1305 11.2254 11.2354 11.8049 11.8236 11.9803 12.0058 12.4298 12.4490 12.6016 12.6235 12.6343 12.6348 12.6580 12.6781 13.0914 13.0986 13.1862 13.1889 13.2628 13.3391 13.4976 13.5015 13.5044 13.5509 13.8228 13.8583 13.9497 13.9971 14.1741 14.2971 14.3336 14.3688 14.5880 14.5914 14.6792 14.7279 14.7522 14.7812 15.0415 15.0755 15.0960 15.1136 15.1734 15.2736 15.3175 15.3322 15.4456 15.5051 15.7600 15.7705 15.8622 15.9484 16.0109 16.0349 16.5213 16.5384 16.7489 16.7565 17.3473 17.3802 17.4046 17.4664 18.3406 18.4054 18.4163 18.4671 18.6067 18.6296 19.4675 19.5148 19.5530 19.5662 19.9576 19.9591 20.3995 20.4067 20.6446 20.6661 20.8802 20.9095 21.1828 21.2236 21.6778 21.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2740 ( 7845 PWs) bands (ev): -61.6554 -61.6554 -61.6449 -61.6449 -61.6413 -61.6413 -61.6081 -61.6081 -61.5999 -61.5999 -61.5996 -61.5996 -32.2971 -32.2970 -32.2904 -32.2901 -32.2674 -32.2667 -32.2451 -32.2427 -32.2328 -32.2312 -32.1993 -32.1992 -28.4853 -28.4738 -28.4599 -28.4408 -28.4378 -28.4259 -28.4173 -28.4080 -28.4054 -28.3927 -28.3804 -28.3648 -28.3627 -28.3514 -28.3335 -28.3213 -28.3170 -28.3015 -28.2951 -28.2886 -28.2777 -28.2699 -28.2591 -28.2534 -23.7299 -23.7299 -5.0668 -5.0666 -4.7148 -4.7144 -4.6682 -4.6681 3.7410 3.7427 4.0694 4.0723 4.9072 4.9157 5.1874 5.1897 10.1802 10.1878 10.3367 10.3444 10.7696 10.7841 10.8532 10.8589 11.1207 11.1273 11.2929 11.3035 11.7955 11.8055 11.8424 11.8466 12.2509 12.2828 12.3714 12.3913 12.7163 12.7315 12.7451 12.7848 12.8528 12.8651 12.9441 12.9612 13.3452 13.3713 13.3904 13.4448 13.5106 13.5834 13.8664 13.9158 14.0377 14.0546 14.1470 14.2452 14.2910 14.3570 14.5817 14.5968 14.6876 14.7377 14.7953 14.8547 14.9010 14.9634 15.0700 15.1551 15.2191 15.2684 15.3925 15.4631 15.4928 15.5582 15.5939 15.6464 16.0226 16.0294 16.2457 16.2790 16.3789 16.4011 16.9975 17.0076 17.1726 17.2374 17.5640 17.6112 17.9002 17.9498 18.3446 18.3939 18.4916 18.5544 18.7748 18.8212 19.0279 19.0539 20.0414 20.0465 20.3005 20.3163 20.7641 20.7844 21.1734 21.1877 21.3513 21.3798 21.7748 21.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1040 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5479 ( 7839 PWs) bands (ev): -61.6546 -61.6546 -61.6425 -61.6425 -61.6406 -61.6406 -61.6104 -61.6104 -61.6002 -61.6002 -61.6000 -61.6000 -32.2905 -32.2905 -32.2876 -32.2873 -32.2630 -32.2620 -32.2497 -32.2479 -32.2388 -32.2373 -32.2087 -32.2086 -28.4820 -28.4727 -28.4626 -28.4392 -28.4345 -28.4320 -28.4156 -28.4144 -28.4070 -28.4015 -28.3776 -28.3650 -28.3535 -28.3496 -28.3330 -28.3297 -28.3180 -28.3116 -28.3006 -28.2912 -28.2849 -28.2668 -28.2616 -28.2496 -23.7259 -23.7259 -5.0786 -5.0785 -4.7121 -4.7120 -4.7030 -4.7026 4.0467 4.0478 4.2973 4.3015 5.0626 5.0688 5.2573 5.2621 10.0730 10.0791 10.4171 10.4387 10.7949 10.8056 11.0615 11.0673 11.1598 11.1664 11.3646 11.3678 11.6203 11.6251 11.7326 11.7393 11.9845 11.9964 12.0636 12.0734 12.6391 12.6469 12.7983 12.8214 12.8776 12.9068 13.0429 13.0697 13.3057 13.3219 13.4288 13.4672 13.5078 13.5894 13.7198 13.7602 13.8946 13.9700 14.2030 14.2980 14.3318 14.4196 14.5427 14.5552 14.7321 14.8086 14.8621 14.9339 14.9506 14.9824 15.1697 15.1958 15.2128 15.2647 15.2997 15.3472 15.3911 15.4583 15.5084 15.5263 15.8100 15.8661 15.9489 15.9706 16.6341 16.6415 16.9302 16.9652 17.0575 17.0982 17.4663 17.4868 17.7404 17.7570 17.9358 17.9628 18.3368 18.3593 18.4446 18.4671 18.9975 19.0791 19.8449 19.8571 20.5952 20.5997 20.9463 20.9663 21.1176 21.1537 21.4699 21.4883 22.0070 22.0263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9426 0.5546 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.8219 ( 7837 PWs) bands (ev): -61.6540 -61.6540 -61.6403 -61.6403 -61.6400 -61.6400 -61.6125 -61.6125 -61.6004 -61.6004 -61.6004 -61.6004 -32.2847 -32.2845 -32.2841 -32.2840 -32.2568 -32.2555 -32.2540 -32.2527 -32.2457 -32.2445 -32.2180 -32.2179 -28.4776 -28.4715 -28.4622 -28.4529 -28.4400 -28.4265 -28.4162 -28.4131 -28.4032 -28.3969 -28.3747 -28.3649 -28.3550 -28.3514 -28.3392 -28.3359 -28.3259 -28.3176 -28.3019 -28.2929 -28.2830 -28.2679 -28.2594 -28.2499 -23.7228 -23.7228 -5.0930 -5.0928 -4.7415 -4.7414 -4.6935 -4.6932 4.3147 4.3151 4.5166 4.5228 5.1909 5.1938 5.3087 5.3152 9.8222 9.8304 10.0822 10.0937 11.0310 11.0328 11.1635 11.1746 11.2704 11.2878 11.3350 11.3416 11.4567 11.4646 11.7057 11.7178 11.7620 11.7643 12.1564 12.1638 12.7006 12.7100 13.0201 13.0372 13.0619 13.0963 13.1801 13.1992 13.2560 13.2719 13.5373 13.5617 13.6479 13.6810 13.7389 13.7995 13.8581 13.8901 14.2957 14.3267 14.3754 14.4314 14.5469 14.6130 14.6724 14.7599 14.8384 14.8996 14.9619 14.9722 15.0638 15.0877 15.1156 15.1458 15.1950 15.1969 15.2643 15.2773 15.3027 15.3377 15.4498 15.4839 15.5677 15.6104 16.1531 16.2058 16.6815 16.6985 17.0918 17.1179 17.3780 17.4099 17.7655 17.8299 18.0957 18.1113 18.2689 18.2840 18.9156 18.9754 19.1589 19.2091 19.4005 19.4656 20.2338 20.2511 20.7948 20.8010 21.6167 21.6379 21.7210 21.7527 22.2505 22.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.9682 ev ! total energy = -1516.24975041 Ry Harris-Foulkes estimate = -1516.24975041 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -583.35440497 Ry hartree contribution = 367.28248853 Ry xc contribution = -237.46951959 Ry ewald contribution = -1062.70801563 Ry smearing contrib. (-TS) = -0.00029875 Ry convergence has been achieved in 11 iterations Writing output data file CaxAs2Rh3x2.save init_run : 7.94s CPU 9.51s WALL ( 1 calls) electrons : 188.86s CPU 192.91s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 7.63s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 165.48s CPU 168.15s WALL ( 12 calls) sum_band : 21.10s CPU 21.44s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.64s CPU 1.67s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 400 calls) cegterg : 163.16s CPU 165.46s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.74s WALL ( 192 calls) addusdens : 0.77s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 99.31s CPU 100.90s WALL ( 862 calls) s_psi : 5.99s CPU 6.04s WALL ( 862 calls) g_psi : 0.10s CPU 0.09s WALL ( 654 calls) cdiaghg : 49.35s CPU 49.34s WALL ( 830 calls) cegterg:over : 5.13s CPU 5.53s WALL ( 654 calls) cegterg:upda : 1.68s CPU 1.78s WALL ( 654 calls) cegterg:last : 0.75s CPU 0.78s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 91.67s CPU 92.41s WALL ( 862 calls) h_psi:vnl : 7.59s CPU 8.40s WALL ( 862 calls) add_vuspsi : 4.86s CPU 5.08s WALL ( 862 calls) General routines calbec : 3.75s CPU 4.54s WALL ( 1054 calls) fft : 0.33s CPU 0.39s WALL ( 366 calls) ffts : 0.07s CPU 0.06s WALL ( 96 calls) fftw : 108.38s CPU 106.58s WALL ( 383248 calls) interpolate : 0.12s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 101.04s CPU 68.77s WALL ( 383710 calls) PWSCF : 3m24.28s CPU 3m42.47s WALL This run was terminated on: 20:31:21 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=