Program PWSCF v.5.1.1 starts on 5Dec2015 at 7:25:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 97 58 16 2837 1332 198 Max 98 59 18 2840 1345 199 Sum 4675 2815 793 136261 64157 9511 bravais-lattice index = 14 lattice parameter (alat) = 13.6325 a.u. unit-cell volume = 1162.7429 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.632483 celldm(2)= 1.000000 celldm(3)= 0.529942 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 0.529942 ) 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 1.887000 ) 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 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 PseudoPot. # 3 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Rh 17.00 102.90550 Rh( 1.00) Sr 10.00 87.62000 Sr( 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: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 0.2695714), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5391428), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8087142), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2695714), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5391428), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8087142), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2695714), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5391428), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8087142), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2695714), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5391428), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8087142), 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: 136261 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 64157 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 338, 158) NL pseudopotentials 0.76 Mb ( 169, 294) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2839) G-vector shells 0.01 Mb ( 1250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 338, 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 131.98853, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 60.6 secs per-process dynamical memory: 73.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 1.3 total cpu time spent up to now is 128.9 secs total energy = -1511.07049225 Ry Harris-Foulkes estimate = -1511.61260283 Ry estimated scf accuracy < 1.19350344 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 2.9 total cpu time spent up to now is 162.7 secs total energy = -1511.24957576 Ry Harris-Foulkes estimate = -1511.45550199 Ry estimated scf accuracy < 0.70415534 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 189.6 secs total energy = -1511.33303404 Ry Harris-Foulkes estimate = -1511.39554794 Ry estimated scf accuracy < 0.32138824 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.3 total cpu time spent up to now is 214.7 secs total energy = -1511.35920248 Ry Harris-Foulkes estimate = -1511.36657744 Ry estimated scf accuracy < 0.02739519 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.9 total cpu time spent up to now is 242.4 secs total energy = -1511.35982946 Ry Harris-Foulkes estimate = -1511.36127952 Ry estimated scf accuracy < 0.00489266 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 4.9 total cpu time spent up to now is 282.8 secs total energy = -1511.36021922 Ry Harris-Foulkes estimate = -1511.36032671 Ry estimated scf accuracy < 0.00044405 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.1 total cpu time spent up to now is 310.6 secs total energy = -1511.36027321 Ry Harris-Foulkes estimate = -1511.36028059 Ry estimated scf accuracy < 0.00007121 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 1.9 total cpu time spent up to now is 335.2 secs total energy = -1511.36027860 Ry Harris-Foulkes estimate = -1511.36027932 Ry estimated scf accuracy < 0.00000494 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 2.4 total cpu time spent up to now is 365.9 secs total energy = -1511.36027931 Ry Harris-Foulkes estimate = -1511.36027982 Ry estimated scf accuracy < 0.00000287 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.6 total cpu time spent up to now is 389.3 secs total energy = -1511.36027956 Ry Harris-Foulkes estimate = -1511.36027956 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 424.9 secs total energy = -1511.36027958 Ry Harris-Foulkes estimate = -1511.36027958 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 452.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8051 PWs) bands (ev): -61.6376 -61.6376 -61.6231 -61.6231 -61.6231 -61.6231 -61.5416 -61.5416 -61.5282 -61.5282 -61.5282 -61.5282 -32.2639 -32.2639 -32.2638 -32.2638 -32.2388 -32.2388 -32.1783 -32.1783 -32.1754 -32.1754 -32.1252 -32.1252 -28.4307 -28.4307 -28.4097 -28.4097 -28.3832 -28.3832 -28.3666 -28.3666 -28.3658 -28.3658 -28.3247 -28.3247 -28.3221 -28.3221 -28.3145 -28.3145 -28.2312 -28.2312 -28.2213 -28.2213 -28.2092 -28.2092 -28.2040 -28.2040 -17.6873 -17.6873 -0.6705 -0.6705 0.3310 0.3310 0.5463 0.5463 3.2798 3.2798 4.3382 4.3382 5.4152 5.4152 5.4300 5.4300 10.0385 10.0385 10.0438 10.0438 10.5404 10.5404 11.0389 11.0389 11.2567 11.2567 11.2572 11.2572 11.9452 11.9452 11.9620 11.9620 12.4847 12.4847 13.0283 13.0283 13.0577 13.0577 13.0763 13.0763 13.1452 13.1452 13.2913 13.2913 13.3141 13.3141 13.3982 13.3982 13.4403 13.4403 13.8904 13.8904 13.9536 13.9536 14.4000 14.4000 14.7594 14.7594 14.7738 14.7738 14.9107 14.9107 14.9577 14.9577 15.0401 15.0401 15.0460 15.0460 15.3332 15.3332 15.4727 15.4727 15.6058 15.6058 15.6210 15.6210 15.6958 15.6958 16.1522 16.1522 16.2494 16.2494 16.3368 16.3368 17.9791 17.9791 18.0128 18.0128 18.4517 18.4517 18.5647 18.5647 19.2327 19.2327 19.3008 19.3008 20.0249 20.0249 20.1571 20.1571 20.3115 20.3115 20.3810 20.3810 21.1520 21.1520 21.1727 21.1727 21.9110 21.9110 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 0.2696 ( 8015 PWs) bands (ev): -61.6372 -61.6372 -61.6229 -61.6229 -61.6229 -61.6229 -61.5419 -61.5419 -61.5282 -61.5282 -61.5282 -61.5282 -32.2636 -32.2636 -32.2635 -32.2634 -32.2367 -32.2367 -32.1793 -32.1793 -32.1768 -32.1762 -32.1281 -32.1281 -28.4354 -28.4354 -28.4066 -28.4066 -28.3890 -28.3815 -28.3722 -28.3722 -28.3620 -28.3620 -28.3305 -28.3305 -28.3200 -28.3151 -28.3041 -28.3041 -28.2341 -28.2323 -28.2262 -28.2209 -28.2151 -28.2151 -28.2030 -28.2030 -17.6825 -17.6825 -0.6789 -0.6789 0.3551 0.3558 0.4704 0.4704 3.4515 3.4515 4.3893 4.3893 5.4218 5.4218 5.4249 5.4395 10.1112 10.1171 10.1171 10.1320 10.3290 10.3290 11.3374 11.3374 11.3475 11.3495 11.3568 11.3568 12.0000 12.0139 12.0139 12.0150 12.1382 12.1382 12.8540 12.8540 12.8892 12.8892 13.0532 13.0543 13.0852 13.0852 13.3082 13.3088 13.3794 13.3794 13.4702 13.4702 13.7490 13.7490 13.9197 13.9197 13.9323 13.9616 14.1550 14.1550 14.5920 14.6503 14.6503 14.6954 14.8552 14.9240 14.9240 15.0199 15.0199 15.0337 15.0427 15.0753 15.2744 15.2744 15.4810 15.4810 15.4947 15.4947 15.5589 15.5951 15.7119 15.7119 16.0820 16.0820 16.1370 16.1737 16.4310 16.4310 17.7453 17.7739 17.7739 17.7791 18.4101 18.4101 18.6658 18.7248 18.7525 18.7525 18.9538 18.9538 19.9639 19.9639 20.0562 20.0643 20.2518 20.2518 20.6130 20.6130 21.2010 21.2010 21.2174 21.2179 21.8225 21.8722 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 0.5391 ( 7979 PWs) bands (ev): -61.6363 -61.6363 -61.6226 -61.6226 -61.6226 -61.6226 -61.5426 -61.5426 -61.5283 -61.5283 -61.5283 -61.5283 -32.2631 -32.2631 -32.2629 -32.2628 -32.2316 -32.2316 -32.1814 -32.1814 -32.1793 -32.1787 -32.1351 -32.1351 -28.4443 -28.4443 -28.4001 -28.4001 -28.3934 -28.3863 -28.3799 -28.3799 -28.3544 -28.3544 -28.3398 -28.3398 -28.3052 -28.3050 -28.2907 -28.2907 -28.2486 -28.2340 -28.2303 -28.2240 -28.2218 -28.2218 -28.2068 -28.2068 -17.6718 -17.6718 -0.7115 -0.7115 0.3320 0.3320 0.4112 0.4121 3.8707 3.8707 4.4983 4.4983 5.4165 5.4265 5.4265 5.4345 10.0205 10.0205 10.3791 10.3850 10.3850 10.4105 11.3040 11.3040 11.5283 11.5294 11.5294 11.5333 11.8793 11.8793 12.1658 12.1658 12.1678 12.1740 12.4606 12.4606 12.7379 12.7379 13.0805 13.0830 13.0841 13.0841 13.1960 13.2558 13.2884 13.2884 13.6742 13.6742 13.8175 13.8175 13.8773 13.8773 13.8810 13.9170 13.9723 13.9723 14.4147 14.4280 14.4280 14.4541 14.9810 14.9838 14.9838 15.0806 15.0806 15.0855 15.1060 15.1413 15.3197 15.3197 15.4186 15.4186 15.5143 15.5143 15.5347 15.5940 15.6672 15.6672 15.8085 15.8300 15.8300 15.8676 16.5701 16.5701 17.1440 17.1634 17.1634 17.1848 18.0235 18.0235 18.0854 18.1491 18.1491 18.1661 19.6994 19.6994 19.7065 19.7751 19.9145 19.9145 20.5991 20.5991 21.0836 21.0953 21.0953 21.1131 21.2363 21.2363 22.3187 22.3188 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 0.8087 ( 7973 PWs) bands (ev): -61.6356 -61.6356 -61.6224 -61.6224 -61.6224 -61.6224 -61.5431 -61.5431 -61.5284 -61.5284 -61.5284 -61.5284 -32.2626 -32.2626 -32.2624 -32.2623 -32.2269 -32.2269 -32.1831 -32.1831 -32.1812 -32.1809 -32.1414 -32.1414 -28.4506 -28.4506 -28.3988 -28.3988 -28.3946 -28.3920 -28.3730 -28.3730 -28.3555 -28.3555 -28.3481 -28.3481 -28.2933 -28.2879 -28.2828 -28.2828 -28.2618 -28.2496 -28.2287 -28.2249 -28.2222 -28.2222 -28.2137 -28.2137 -17.6631 -17.6631 -0.7528 -0.7528 0.2506 0.2506 0.4578 0.4582 4.2916 4.2916 4.5452 4.5452 5.4046 5.4126 5.4201 5.4201 9.8578 9.8578 10.5323 10.5323 10.7883 10.7883 10.8069 10.8283 11.5472 11.5514 11.5587 11.5587 12.0180 12.0180 12.2215 12.2215 12.2972 12.2972 12.3225 12.3460 12.8315 12.8747 12.9014 12.9014 13.0679 13.0679 13.2215 13.2463 13.2696 13.2696 13.5721 13.5721 13.7437 13.7767 13.7965 13.7965 13.8416 13.8416 14.2467 14.2467 14.5366 14.5366 14.5586 14.6247 14.9979 14.9979 15.0498 15.0498 15.0562 15.0997 15.1695 15.1695 15.2355 15.2564 15.2972 15.2972 15.4494 15.4786 15.4912 15.4912 15.5649 15.5649 15.7323 15.7323 15.7342 15.7376 16.4120 16.4163 16.4426 16.4426 16.6816 16.6816 17.8469 17.8469 17.8635 17.8693 17.8693 17.9039 19.3232 19.3265 19.3265 19.3508 20.8452 20.8452 20.8697 20.8697 21.5134 21.5377 21.5377 21.5405 22.3700 22.3702 22.3915 22.4294 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 ( 8022 PWs) bands (ev): -61.6370 -61.6370 -61.6238 -61.6238 -61.6231 -61.6231 -61.5415 -61.5415 -61.5282 -61.5282 -61.5282 -61.5282 -32.2673 -32.2673 -32.2639 -32.2639 -32.2349 -32.2349 -32.1777 -32.1777 -32.1745 -32.1745 -32.1269 -32.1269 -28.4421 -28.4421 -28.4027 -28.4027 -28.3849 -28.3849 -28.3719 -28.3719 -28.3565 -28.3565 -28.3251 -28.3251 -28.3187 -28.3187 -28.3051 -28.3051 -28.2318 -28.2318 -28.2287 -28.2287 -28.2102 -28.2102 -28.2051 -28.2051 -17.6872 -17.6872 -0.6739 -0.6739 0.3227 0.3227 0.5440 0.5440 3.4705 3.4705 4.2434 4.2434 5.2559 5.2559 5.4027 5.4027 10.0765 10.0765 10.2507 10.2507 10.6741 10.6741 11.0759 11.0759 11.1351 11.1351 11.2769 11.2769 11.8895 11.8895 12.0068 12.0068 12.5056 12.5056 12.8369 12.8369 12.9002 12.9002 13.0892 13.0892 13.1298 13.1298 13.2316 13.2316 13.3315 13.3315 13.5585 13.5585 13.7000 13.7000 13.8786 13.8786 13.9871 13.9871 14.2645 14.2645 14.5673 14.5673 14.7332 14.7332 14.7734 14.7734 14.8646 14.8646 14.9344 14.9344 15.1555 15.1555 15.2766 15.2766 15.3645 15.3645 15.5399 15.5399 15.8415 15.8415 15.9463 15.9463 16.1475 16.1475 16.3063 16.3063 16.7771 16.7771 17.3383 17.3383 17.6712 17.6712 18.5479 18.5479 18.6756 18.6756 19.0389 19.0389 19.1533 19.1533 19.6128 19.6128 20.1483 20.1483 20.2147 20.2147 20.6801 20.6801 21.1273 21.1273 21.5885 21.5885 21.8686 21.8686 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 0.2696 ( 8012 PWs) bands (ev): -61.6367 -61.6367 -61.6235 -61.6235 -61.6229 -61.6229 -61.5418 -61.5418 -61.5283 -61.5283 -61.5282 -61.5282 -32.2663 -32.2663 -32.2637 -32.2636 -32.2337 -32.2336 -32.1787 -32.1787 -32.1761 -32.1754 -32.1296 -32.1296 -28.4432 -28.4422 -28.4082 -28.3982 -28.3867 -28.3844 -28.3752 -28.3708 -28.3602 -28.3562 -28.3313 -28.3234 -28.3197 -28.3154 -28.2979 -28.2977 -28.2381 -28.2347 -28.2294 -28.2270 -28.2157 -28.2155 -28.2034 -28.2025 -17.6824 -17.6824 -0.6815 -0.6814 0.3481 0.3489 0.4695 0.4699 3.6162 3.6177 4.3051 4.3076 5.2904 5.2910 5.4051 5.4127 10.1494 10.1582 10.3342 10.3410 10.5608 10.5667 10.9923 10.9969 11.3650 11.3664 11.4111 11.4149 11.9525 11.9636 11.9885 11.9934 12.2259 12.2262 12.7560 12.7597 12.7751 12.7773 13.0617 13.0701 13.0900 13.0923 13.1966 13.2001 13.3608 13.3646 13.5409 13.5454 13.6049 13.6440 13.8355 13.8422 14.0008 14.0355 14.3040 14.3250 14.5784 14.5994 14.6511 14.7029 14.7734 14.7843 14.8538 14.8717 15.0113 15.0138 15.1036 15.1812 15.2675 15.2677 15.3821 15.4060 15.4253 15.5165 15.6064 15.6075 15.9757 15.9941 16.1149 16.1373 16.3794 16.3895 16.6227 16.6360 17.5246 17.5493 17.6056 17.6331 18.2742 18.3264 18.3630 18.4053 18.6809 18.7149 18.7588 18.7659 19.4231 19.4349 20.1951 20.2064 20.3597 20.3631 21.0408 21.0447 21.3407 21.3500 21.6980 21.7102 21.8764 21.8921 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 0.5391 ( 8004 PWs) bands (ev): -61.6361 -61.6361 -61.6229 -61.6229 -61.6226 -61.6226 -61.5425 -61.5425 -61.5283 -61.5283 -61.5283 -61.5283 -32.2641 -32.2640 -32.2630 -32.2629 -32.2304 -32.2302 -32.1811 -32.1810 -32.1790 -32.1781 -32.1361 -32.1361 -28.4452 -28.4446 -28.4090 -28.3964 -28.3916 -28.3874 -28.3797 -28.3720 -28.3574 -28.3551 -28.3377 -28.3300 -28.3115 -28.3071 -28.2893 -28.2892 -28.2530 -28.2389 -28.2332 -28.2245 -28.2222 -28.2179 -28.2067 -28.2027 -17.6717 -17.6717 -0.7125 -0.7124 0.3323 0.3327 0.4072 0.4081 3.9722 3.9736 4.4439 4.4475 5.3644 5.3659 5.4101 5.4192 10.0716 10.0754 10.4869 10.4910 10.5904 10.6018 11.1456 11.1518 11.4177 11.4198 11.5812 11.5843 11.8181 11.8272 11.9988 11.9995 12.1050 12.1082 12.4796 12.4905 12.7143 12.7202 13.0013 13.0176 13.0758 13.0767 13.2943 13.2949 13.3666 13.3721 13.4656 13.4802 13.5552 13.5565 13.7954 13.8022 14.0865 14.0876 14.1841 14.1902 14.4162 14.4831 14.7053 14.7445 14.8245 14.8401 14.8991 14.8997 15.0927 15.0935 15.1433 15.2009 15.2038 15.2871 15.3102 15.3401 15.4081 15.4688 15.5212 15.5530 15.7283 15.8010 15.9451 15.9934 16.2490 16.2615 16.5199 16.5315 17.1015 17.1094 17.3476 17.3736 17.9162 17.9914 18.0828 18.1579 18.3113 18.3138 19.0145 19.0588 19.2583 19.2679 19.7032 19.7171 20.5932 20.6144 21.2064 21.2129 21.6511 21.6697 22.0116 22.0141 22.3612 22.3711 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 0.0002 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 0.8087 ( 8000 PWs) bands (ev): -61.6356 -61.6356 -61.6224 -61.6224 -61.6224 -61.6224 -61.5431 -61.5431 -61.5284 -61.5284 -61.5284 -61.5284 -32.2626 -32.2625 -32.2621 -32.2621 -32.2272 -32.2271 -32.1830 -32.1830 -32.1811 -32.1807 -32.1417 -32.1417 -28.4476 -28.4474 -28.4049 -28.3991 -28.3935 -28.3917 -28.3781 -28.3744 -28.3520 -28.3520 -28.3428 -28.3395 -28.3021 -28.2987 -28.2863 -28.2859 -28.2618 -28.2535 -28.2287 -28.2250 -28.2217 -28.2174 -28.2110 -28.2071 -17.6631 -17.6631 -0.7529 -0.7528 0.2512 0.2514 0.4554 0.4559 4.3236 4.3237 4.5259 4.5283 5.4068 5.4115 5.4259 5.4260 9.8737 9.8742 10.3261 10.3285 10.9441 10.9504 11.0959 11.1061 11.4531 11.4559 11.5607 11.5625 11.7697 11.7802 12.0419 12.0437 12.1484 12.1573 12.3560 12.3561 12.7664 12.7684 12.9815 12.9912 13.2411 13.2459 13.3404 13.3461 13.3821 13.3866 13.5560 13.5587 13.6765 13.7079 13.7906 13.8065 13.9184 13.9281 14.3577 14.3600 14.4875 14.5667 14.6690 14.6699 14.7836 14.8053 14.8581 14.9519 14.9525 14.9723 15.0864 15.1427 15.1912 15.2370 15.2377 15.2918 15.4078 15.4144 15.4446 15.4762 15.5898 15.5946 15.6056 15.6424 15.7074 15.7216 16.5980 16.6202 16.7139 16.7285 17.0704 17.0871 17.8631 17.8811 17.9850 18.0114 18.2457 18.2535 18.8350 18.8363 18.9664 18.9683 20.0774 20.0827 20.8205 20.8271 21.5610 21.5662 21.9723 21.9838 22.0977 22.1051 22.6314 22.6452 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 0.0016 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8036 PWs) bands (ev): -61.6364 -61.6364 -61.6245 -61.6245 -61.6231 -61.6231 -61.5414 -61.5414 -61.5283 -61.5283 -61.5282 -61.5282 -32.2701 -32.2701 -32.2640 -32.2640 -32.2318 -32.2318 -32.1773 -32.1773 -32.1733 -32.1733 -32.1288 -32.1288 -28.4494 -28.4494 -28.4032 -28.4032 -28.3812 -28.3812 -28.3749 -28.3749 -28.3512 -28.3512 -28.3267 -28.3267 -28.3154 -28.3154 -28.2923 -28.2923 -28.2407 -28.2407 -28.2307 -28.2307 -28.2112 -28.2112 -28.2064 -28.2064 -17.6871 -17.6871 -0.6773 -0.6773 0.3146 0.3146 0.5418 0.5418 3.8133 3.8133 4.0104 4.0104 5.0758 5.0758 5.3826 5.3826 10.2055 10.2055 10.5280 10.5280 10.5669 10.5669 11.1166 11.1166 11.2276 11.2276 11.2447 11.2447 11.8320 11.8320 12.0685 12.0685 12.5680 12.5680 12.6769 12.6769 12.6994 12.6994 13.0130 13.0130 13.0809 13.0809 13.2572 13.2572 13.3843 13.3843 13.5676 13.5676 13.6431 13.6431 13.7304 13.7304 14.1446 14.1446 14.4153 14.4153 14.5564 14.5564 14.7607 14.7607 14.8038 14.8038 14.8304 14.8304 14.8839 14.8839 15.1012 15.1012 15.1933 15.1933 15.4171 15.4171 15.5371 15.5371 15.5888 15.5888 15.9474 15.9474 16.2978 16.2978 16.5915 16.5915 16.8174 16.8174 17.1366 17.1366 17.4704 17.4704 18.5021 18.5021 18.6465 18.6465 18.7432 18.7432 19.0664 19.0664 19.6900 19.6900 20.1523 20.1523 20.3936 20.3936 20.5027 20.5027 21.1067 21.1067 21.4964 21.4964 21.8531 21.8531 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 0.2696 ( 8028 PWs) bands (ev): -61.6362 -61.6362 -61.6241 -61.6241 -61.6229 -61.6229 -61.5417 -61.5417 -61.5283 -61.5283 -61.5283 -61.5283 -32.2686 -32.2686 -32.2638 -32.2637 -32.2312 -32.2309 -32.1784 -32.1783 -32.1751 -32.1743 -32.1313 -32.1313 -28.4491 -28.4472 -28.4114 -28.3918 -28.3852 -28.3830 -28.3799 -28.3700 -28.3576 -28.3528 -28.3324 -28.3241 -28.3134 -28.3086 -28.2968 -28.2871 -28.2469 -28.2398 -28.2338 -28.2270 -28.2170 -28.2158 -28.2036 -28.2029 -17.6824 -17.6824 -0.6841 -0.6839 0.3413 0.3421 0.4687 0.4694 3.9036 3.9067 4.1066 4.1122 5.1437 5.1493 5.3870 5.3940 10.2887 10.3006 10.5821 10.5979 10.6463 10.6470 10.9990 10.9999 11.2546 11.2585 11.2893 11.2987 11.9464 11.9534 11.9967 12.0035 12.3766 12.3954 12.5269 12.5459 12.6902 12.6984 12.8257 12.8396 13.0065 13.0075 13.1753 13.1983 13.4083 13.4310 13.5158 13.5422 13.5850 13.5965 13.7572 13.7733 14.0829 14.1082 14.4693 14.4951 14.5687 14.5898 14.6588 14.7293 14.8245 14.8960 14.9011 14.9197 14.9516 15.0454 15.1090 15.1115 15.1595 15.2357 15.2775 15.2788 15.3786 15.4261 15.5221 15.5875 16.2368 16.3295 16.3464 16.3667 16.4668 16.4793 16.9654 16.9692 17.0483 17.0620 17.6264 17.6912 17.9338 17.9986 18.2141 18.2670 18.6442 18.6903 18.7710 18.7728 18.9385 18.9763 20.2664 20.2798 20.6561 20.6774 20.8684 20.8734 21.5274 21.5584 21.8845 21.9008 21.9771 22.0078 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 0.7866 0.7356 0.0083 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5391 ( 8004 PWs) bands (ev): -61.6359 -61.6359 -61.6232 -61.6232 -61.6226 -61.6226 -61.5425 -61.5425 -61.5284 -61.5284 -61.5283 -61.5283 -32.2650 -32.2650 -32.2631 -32.2630 -32.2293 -32.2290 -32.1808 -32.1808 -32.1785 -32.1775 -32.1370 -32.1370 -28.4460 -28.4447 -28.4150 -28.3947 -28.3889 -28.3857 -28.3793 -28.3663 -28.3612 -28.3575 -28.3360 -28.3235 -28.3088 -28.3057 -28.2970 -28.2880 -28.2570 -28.2448 -28.2334 -28.2243 -28.2225 -28.2155 -28.2064 -28.2000 -17.6717 -17.6717 -0.7135 -0.7133 0.3326 0.3334 0.4031 0.4040 4.1350 4.1367 4.3288 4.3375 5.3007 5.3066 5.3985 5.4073 10.1872 10.1881 10.5453 10.5476 10.9101 10.9116 11.0135 11.0180 11.2479 11.2512 11.4945 11.5108 11.8513 11.8522 11.9158 11.9165 12.0240 12.0258 12.3529 12.3767 12.6543 12.6557 12.9938 13.0083 13.0566 13.0731 13.1868 13.2229 13.3236 13.3346 13.5129 13.5217 13.6067 13.6257 13.7489 13.8339 14.0978 14.1255 14.2467 14.3076 14.4710 14.5222 14.6922 14.7115 14.8538 14.8784 14.9074 14.9199 14.9745 15.0201 15.1369 15.1662 15.1928 15.2147 15.2649 15.2994 15.2996 15.4092 15.4281 15.5133 15.9672 15.9943 16.1608 16.1996 16.5187 16.5512 16.8911 16.9260 17.3063 17.3106 17.3397 17.3796 17.4636 17.6124 17.7452 17.8401 18.1719 18.2062 18.8444 18.8478 18.9655 19.0066 19.6665 19.6856 20.7823 20.7859 21.3688 21.3799 21.8297 21.8614 22.2459 22.2786 22.4327 22.4787 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 0.9989 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8087 ( 7996 PWs) bands (ev): -61.6355 -61.6355 -61.6225 -61.6225 -61.6224 -61.6224 -61.5431 -61.5431 -61.5285 -61.5285 -61.5284 -61.5284 -32.2626 -32.2625 -32.2619 -32.2619 -32.2275 -32.2273 -32.1829 -32.1829 -32.1810 -32.1805 -32.1419 -32.1419 -28.4434 -28.4434 -28.4138 -28.4060 -28.3887 -28.3840 -28.3789 -28.3701 -28.3596 -28.3586 -28.3298 -28.3237 -28.3121 -28.3107 -28.2935 -28.2897 -28.2617 -28.2555 -28.2288 -28.2250 -28.2212 -28.2149 -28.2072 -28.2018 -17.6630 -17.6630 -0.7530 -0.7529 0.2518 0.2522 0.4531 0.4535 4.3663 4.3667 4.4967 4.5014 5.4050 5.4082 5.4322 5.4335 9.9172 9.9174 10.2217 10.2235 11.1579 11.1607 11.2275 11.2431 11.4220 11.4242 11.5571 11.5611 11.5983 11.6242 11.8515 11.8588 11.8757 11.8924 12.3222 12.3246 12.8050 12.8099 13.1860 13.1912 13.2922 13.3071 13.3401 13.3744 13.5021 13.5321 13.5455 13.5524 13.6488 13.6663 13.7796 13.8198 13.9235 13.9344 14.3633 14.3880 14.4799 14.5050 14.6173 14.6482 14.7395 14.7464 14.8605 14.9256 15.0045 15.0265 15.0609 15.0825 15.1476 15.1562 15.2143 15.2770 15.2817 15.3042 15.3083 15.3365 15.4826 15.5367 15.6597 15.6784 15.7530 15.7756 16.9079 16.9556 17.1439 17.1478 17.2708 17.3008 17.7948 17.8694 18.0653 18.0964 18.3301 18.3857 18.4434 18.4792 18.8707 18.8745 19.8919 19.9096 20.1762 20.1903 21.4372 21.4557 21.9789 21.9840 22.0605 22.0777 22.6251 22.6291 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 0.9960 0.8835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8018 PWs) bands (ev): -61.6364 -61.6364 -61.6245 -61.6245 -61.6231 -61.6231 -61.5414 -61.5414 -61.5282 -61.5282 -61.5282 -61.5282 -32.2702 -32.2699 -32.2643 -32.2638 -32.2318 -32.2318 -32.1777 -32.1762 -32.1743 -32.1729 -32.1288 -32.1288 -28.4524 -28.4447 -28.4119 -28.3942 -28.3902 -28.3831 -28.3731 -28.3612 -28.3560 -28.3502 -28.3284 -28.3262 -28.3158 -28.3150 -28.3003 -28.2865 -28.2401 -28.2397 -28.2306 -28.2306 -28.2109 -28.2100 -28.2099 -28.2051 -17.6871 -17.6871 -0.6786 -0.6759 0.3107 0.3187 0.5406 0.5428 3.7596 3.7673 4.0809 4.0888 5.0260 5.0388 5.3833 5.4123 10.2277 10.2352 10.3601 10.3684 10.8335 10.8510 11.0009 11.0132 11.1107 11.1134 11.3939 11.3942 11.8595 11.8789 12.0468 12.0750 12.5385 12.5489 12.5876 12.5905 12.6998 12.7238 12.8380 12.8635 13.1709 13.1765 13.2017 13.2068 13.4120 13.4599 13.5384 13.5633 13.5955 13.6019 13.9382 13.9671 14.1046 14.1630 14.3025 14.3431 14.4147 14.4160 14.6399 14.6409 14.7884 14.7949 14.8522 14.9218 15.0708 15.0798 15.0879 15.1575 15.2333 15.3294 15.3599 15.3611 15.4949 15.5504 15.7587 15.7753 15.9560 16.0174 16.0285 16.0486 16.6534 16.6731 16.7853 16.8085 17.2881 17.3156 17.4699 17.5071 18.2760 18.3477 18.4470 18.5203 18.5687 18.5989 19.4652 19.5150 19.6615 19.6791 20.0644 20.0763 20.3277 20.3376 20.7799 20.8072 20.9566 20.9880 21.5035 21.5197 21.8338 21.9093 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 0.2696 ( 8017 PWs) bands (ev): -61.6362 -61.6362 -61.6241 -61.6241 -61.6229 -61.6229 -61.5417 -61.5417 -61.5283 -61.5283 -61.5282 -61.5282 -32.2687 -32.2684 -32.2640 -32.2636 -32.2311 -32.2310 -32.1787 -32.1774 -32.1757 -32.1743 -32.1313 -32.1313 -28.4511 -28.4441 -28.4133 -28.3915 -28.3882 -28.3834 -28.3778 -28.3648 -28.3594 -28.3555 -28.3252 -28.3235 -28.3167 -28.3128 -28.2988 -28.2850 -28.2464 -28.2394 -28.2337 -28.2267 -28.2176 -28.2152 -28.2053 -28.2018 -17.6824 -17.6824 -0.6851 -0.6829 0.3384 0.3453 0.4679 0.4698 3.8668 3.8729 4.1574 4.1650 5.1096 5.1210 5.3911 5.4147 10.2802 10.2886 10.4414 10.4499 10.8502 10.8683 10.9743 10.9850 11.2172 11.2215 11.4279 11.4314 11.9131 11.9240 11.9567 11.9708 12.3347 12.3504 12.4186 12.4429 12.7891 12.7983 12.8622 12.9126 12.9144 12.9412 13.0189 13.0336 13.4194 13.4610 13.4772 13.5626 13.6017 13.6860 13.9491 13.9932 14.1361 14.1405 14.2561 14.3685 14.3987 14.4656 14.6923 14.6966 14.7202 14.7817 14.8506 14.9425 14.9712 15.0594 15.1281 15.2008 15.2450 15.3071 15.3978 15.4814 15.5439 15.5715 15.6605 15.6951 16.0106 16.0145 16.2535 16.2844 16.3863 16.4089 17.0230 17.0343 17.2313 17.2933 17.6111 17.6589 17.8667 17.9136 18.3543 18.4081 18.4888 18.5644 18.7408 18.7739 18.9795 19.0079 20.1333 20.1438 20.5768 20.5859 20.9116 20.9291 21.4515 21.4722 22.0394 22.0934 22.1743 22.2113 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 0.0508 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5391 ( 8024 PWs) bands (ev): -61.6359 -61.6359 -61.6232 -61.6232 -61.6226 -61.6226 -61.5425 -61.5425 -61.5284 -61.5284 -61.5284 -61.5284 -32.2651 -32.2648 -32.2633 -32.2629 -32.2293 -32.2291 -32.1810 -32.1804 -32.1787 -32.1776 -32.1370 -32.1370 -28.4479 -28.4427 -28.4149 -28.3954 -28.3879 -28.3854 -28.3801 -28.3680 -28.3620 -28.3586 -28.3275 -28.3204 -28.3170 -28.3078 -28.2967 -28.2867 -28.2569 -28.2446 -28.2333 -28.2237 -28.2229 -28.2152 -28.2069 -28.2000 -17.6717 -17.6717 -0.7141 -0.7128 0.3324 0.3338 0.4013 0.4057 4.1271 4.1289 4.3412 4.3466 5.2958 5.3032 5.3988 5.4087 10.1667 10.1703 10.5073 10.5259 10.8880 10.9013 11.1615 11.1710 11.2859 11.2934 11.4687 11.4721 11.7902 11.7977 11.9006 11.9080 12.0622 12.0793 12.2350 12.2388 12.7326 12.7372 12.9245 12.9291 12.9852 13.0227 13.1514 13.1891 13.3863 13.4054 13.5603 13.5916 13.6546 13.6858 13.7826 13.8150 13.9936 14.0539 14.2572 14.3735 14.4220 14.5139 14.6013 14.6234 14.7995 14.8618 14.9340 15.0096 15.0215 15.0605 15.2102 15.2196 15.2409 15.3064 15.3192 15.3715 15.4085 15.4615 15.5261 15.5380 15.7668 15.8229 15.8961 15.9216 16.6811 16.6945 16.9382 16.9781 17.1026 17.1461 17.4378 17.4586 17.7214 17.7365 17.9006 17.9232 18.2900 18.2977 18.4051 18.4207 18.9316 19.0138 19.7941 19.8081 20.6694 20.6787 21.5102 21.5425 21.6357 21.6886 21.9199 21.9635 22.5923 22.6009 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 0.9646 0.5918 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8087 ( 7996 PWs) bands (ev): -61.6355 -61.6355 -61.6225 -61.6225 -61.6224 -61.6224 -61.5431 -61.5431 -61.5284 -61.5284 -61.5284 -61.5284 -32.2626 -32.2623 -32.2620 -32.2618 -32.2274 -32.2273 -32.1830 -32.1828 -32.1810 -32.1805 -32.1420 -32.1419 -28.4451 -28.4415 -28.4146 -28.4052 -28.3880 -28.3849 -28.3804 -28.3702 -28.3611 -28.3550 -28.3284 -28.3259 -28.3122 -28.3094 -28.2930 -28.2920 -28.2616 -28.2555 -28.2282 -28.2242 -28.2222 -28.2129 -28.2093 -28.2016 -17.6630 -17.6630 -0.7533 -0.7526 0.2516 0.2525 0.4521 0.4545 4.3679 4.3685 4.4955 4.5005 5.3875 5.3912 5.4467 5.4511 9.9272 9.9341 10.2210 10.2247 11.1485 11.1549 11.3020 11.3098 11.3658 11.3863 11.4807 11.4887 11.5815 11.5945 11.8696 11.8807 11.9278 11.9455 12.2568 12.2639 12.8829 12.8942 13.1471 13.1667 13.2706 13.2950 13.3096 13.3332 13.4840 13.5126 13.6213 13.6604 13.6828 13.7216 13.7997 13.8690 13.9012 13.9592 14.3559 14.3907 14.4197 14.4795 14.5597 14.6201 14.7014 14.7646 14.8732 14.8967 14.9483 14.9848 15.0572 15.0940 15.1372 15.1726 15.1997 15.2090 15.2651 15.2752 15.3403 15.3778 15.4369 15.4689 15.5363 15.5780 16.1989 16.2624 16.7021 16.7207 17.0674 17.0959 17.3665 17.4073 17.7367 17.7873 18.0378 18.0553 18.1664 18.1852 18.8340 18.8953 19.0732 19.1350 19.2832 19.3558 20.2874 20.3034 21.2614 21.2858 21.9944 22.0315 22.1152 22.1665 22.6612 22.6746 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 0.0020 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.9831 ev ! total energy = -1511.36027959 Ry Harris-Foulkes estimate = -1511.36027959 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -585.80017906 Ry hartree contribution = 369.59031945 Ry xc contribution = -243.68188686 Ry ewald contribution = -1051.46831941 Ry smearing contrib. (-TS) = -0.00021370 Ry convergence has been achieved in 12 iterations Writing output data file SrxAs2Rh3x2.save init_run : 14.21s CPU 32.05s WALL ( 1 calls) electrons : 382.81s CPU 392.14s WALL ( 1 calls) Called by init_run: wfcinit : 7.30s CPU 8.34s WALL ( 1 calls) potinit : 0.49s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 333.52s CPU 339.77s WALL ( 13 calls) sum_band : 39.88s CPU 40.67s WALL ( 13 calls) v_of_rho : 0.30s CPU 1.25s WALL ( 13 calls) v_h : 0.01s CPU 0.04s WALL ( 13 calls) v_xc : 0.28s CPU 0.79s WALL ( 13 calls) newd : 9.03s CPU 9.46s WALL ( 13 calls) mix_rho : 0.52s CPU 1.43s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.39s WALL ( 432 calls) cegterg : 325.52s CPU 331.46s WALL ( 208 calls) Called by sum_band: sum_band:bec : 5.18s CPU 5.21s WALL ( 208 calls) addusdens : 3.43s CPU 3.47s WALL ( 13 calls) Called by *egterg: h_psi : 130.06s CPU 131.87s WALL ( 752 calls) s_psi : 20.63s CPU 20.88s WALL ( 752 calls) g_psi : 0.21s CPU 0.22s WALL ( 528 calls) cdiaghg : 117.36s CPU 117.57s WALL ( 720 calls) cegterg:over : 26.65s CPU 26.72s WALL ( 528 calls) cegterg:upda : 7.10s CPU 7.11s WALL ( 528 calls) cegterg:last : 4.66s CPU 4.66s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 92.31s CPU 93.09s WALL ( 752 calls) h_psi:vnl : 37.37s CPU 38.36s WALL ( 752 calls) add_vuspsi : 15.77s CPU 16.19s WALL ( 752 calls) General routines calbec : 30.63s CPU 31.09s WALL ( 960 calls) fft : 0.85s CPU 2.41s WALL ( 397 calls) ffts : 0.08s CPU 0.16s WALL ( 104 calls) fftw : 106.25s CPU 106.82s WALL ( 372864 calls) interpolate : 0.23s CPU 0.35s WALL ( 104 calls) Parallel routines fft_scatter : 65.39s CPU 64.96s WALL ( 373365 calls) PWSCF : 6m48.85s CPU 7m48.37s WALL This run was terminated on: 7:33:33 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=