Program PWSCF v.5.4.0 starts on 24Apr2017 at 23:19:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 35 10 2628 740 114 Max 83 36 11 2633 760 117 Sum 5947 2587 745 189437 53977 8237 bravais-lattice index = 14 lattice parameter (alat) = 12.6045 a.u. unit-cell volume = 881.4111 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 12.604472 celldm(2)= 1.000000 celldm(3)= 0.508246 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 0.508246 ) 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 1.967552 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ge 4.00 72.64000 Ge( 1.00) Pd 18.00 106.42000 Pd( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 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 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.2810788), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5621576), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8432364), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2810788), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5621576), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8432364), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2810788), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5621576), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8432364), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2810788), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5621576), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8432364), 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: 189437 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 53977 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 200, 144) NL pseudopotentials 0.38 Mb ( 100, 246) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2630) G-vector shells 0.01 Mb ( 1305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 200, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.08 Mb ( 246, 2, 144) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 119.99560, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 23.2 secs total energy = -1592.22692992 Ry Harris-Foulkes estimate = -1592.75940811 Ry estimated scf accuracy < 0.66496132 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.4 total cpu time spent up to now is 33.6 secs total energy = -1592.26893868 Ry Harris-Foulkes estimate = -1592.95252056 Ry estimated scf accuracy < 1.61725799 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 42.6 secs total energy = -1592.57193024 Ry Harris-Foulkes estimate = -1592.58126241 Ry estimated scf accuracy < 0.01696155 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53.9 secs total energy = -1592.57331068 Ry Harris-Foulkes estimate = -1592.58411189 Ry estimated scf accuracy < 0.03335577 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.4 total cpu time spent up to now is 63.0 secs total energy = -1592.57803144 Ry Harris-Foulkes estimate = -1592.57951772 Ry estimated scf accuracy < 0.00413892 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 2.5 total cpu time spent up to now is 72.0 secs total energy = -1592.57878066 Ry Harris-Foulkes estimate = -1592.57882621 Ry estimated scf accuracy < 0.00012836 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 80.6 secs total energy = -1592.57880261 Ry Harris-Foulkes estimate = -1592.57880348 Ry estimated scf accuracy < 0.00000231 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.6 secs total energy = -1592.57880325 Ry Harris-Foulkes estimate = -1592.57880332 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 101.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -67.2957 -67.2957 -67.2919 -67.2919 -67.2919 -67.2919 -66.8818 -66.8818 -66.8818 -66.8818 -66.8818 -66.8818 -36.1398 -36.1398 -36.1380 -36.1380 -36.1320 -36.1320 -35.7199 -35.7199 -35.7192 -35.7192 -35.7101 -35.7101 -31.7466 -31.7466 -31.7317 -31.7317 -31.7143 -31.7143 -31.6322 -31.6322 -31.6229 -31.6229 -31.6185 -31.6185 -31.2596 -31.2596 -31.2579 -31.2579 -31.2575 -31.2575 -31.2469 -31.2469 -31.2421 -31.2421 -31.2383 -31.2383 5.8541 5.8541 7.4793 7.4793 7.9685 7.9685 11.6064 11.6064 11.6619 11.6619 11.9054 11.9054 11.9273 11.9273 12.4279 12.4279 12.5355 12.5355 12.7935 12.7935 12.7949 12.7949 12.9603 12.9603 13.6692 13.6692 13.6697 13.6697 13.6827 13.6827 13.7913 13.7913 13.8760 13.8760 13.9632 13.9632 13.9978 13.9978 14.2103 14.2103 14.3123 14.3123 14.7325 14.7325 14.8534 14.8534 14.8548 14.8548 14.8764 14.8764 15.1080 15.1080 15.2931 15.2931 15.6186 15.6186 15.7750 15.7750 15.8094 15.8094 15.8319 15.8319 15.9059 15.9059 15.9844 15.9844 16.0307 16.0307 16.1311 16.1311 16.1677 16.1677 16.3270 16.3270 18.9556 18.9556 21.2868 21.2868 21.9407 21.9407 21.9680 21.9680 23.0160 23.0160 23.3013 23.3013 23.9226 23.9226 24.2423 24.2423 25.0646 25.0646 25.7542 25.7542 26.2726 26.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2811 ( 6753 PWs) bands (ev): -67.2954 -67.2954 -67.2918 -67.2918 -67.2918 -67.2918 -66.8818 -66.8818 -66.8817 -66.8817 -66.8817 -66.8817 -36.1405 -36.1405 -36.1392 -36.1386 -36.1318 -36.1318 -35.7207 -35.7207 -35.7202 -35.7201 -35.7119 -35.7119 -31.7469 -31.7469 -31.7326 -31.7326 -31.7131 -31.7122 -31.6329 -31.6329 -31.6264 -31.6241 -31.6222 -31.6222 -31.2612 -31.2612 -31.2606 -31.2603 -31.2557 -31.2557 -31.2480 -31.2480 -31.2457 -31.2457 -31.2399 -31.2394 6.1029 6.1029 7.6142 7.6142 8.0452 8.0452 11.7743 11.7778 11.8373 11.8373 12.0815 12.0815 12.0871 12.1095 12.3194 12.3194 12.5252 12.5252 12.8106 12.8138 12.8381 12.8381 12.9338 12.9338 13.3343 13.3343 13.3368 13.3684 13.4493 13.4701 13.4701 13.5079 13.7217 13.7217 13.8409 13.8409 13.9116 13.9617 14.2320 14.2878 14.3735 14.3735 14.6669 14.6669 14.9352 14.9352 15.1028 15.1217 15.1217 15.1320 15.1557 15.2752 15.2832 15.2832 15.6924 15.6924 15.7290 15.7290 15.7567 15.7567 15.7631 15.8585 16.0818 16.0818 16.1263 16.1607 16.3139 16.3139 16.3737 16.4868 16.4868 16.4940 16.5034 16.5034 17.8356 17.8356 20.6967 20.6967 21.4657 21.4657 21.9378 21.9378 21.9703 21.9951 22.7672 22.7672 24.4194 24.4194 24.7485 24.7609 25.7365 25.7366 25.7557 25.7963 26.6096 26.6880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5622 ( 6742 PWs) bands (ev): -67.2947 -67.2947 -67.2914 -67.2914 -67.2914 -67.2914 -66.8817 -66.8817 -66.8813 -66.8813 -66.8813 -66.8813 -36.1422 -36.1422 -36.1413 -36.1405 -36.1313 -36.1313 -35.7224 -35.7224 -35.7224 -35.7223 -35.7161 -35.7161 -31.7468 -31.7468 -31.7353 -31.7353 -31.7096 -31.7084 -31.6345 -31.6345 -31.6316 -31.6300 -31.6300 -31.6288 -31.2666 -31.2660 -31.2635 -31.2635 -31.2605 -31.2605 -31.2519 -31.2519 -31.2449 -31.2449 -31.2429 -31.2420 6.7892 6.7892 7.9410 7.9410 8.2291 8.2291 12.0009 12.0009 12.0684 12.0727 12.1231 12.1231 12.2245 12.2245 12.2406 12.2768 12.3045 12.3045 12.5192 12.5201 12.5780 12.5780 12.9002 12.9002 13.2948 13.2948 13.3240 13.3258 13.3784 13.3784 13.5816 13.5816 13.6496 13.6860 13.8130 13.8130 13.8368 13.8933 14.2256 14.2256 14.2740 14.3278 14.3278 14.4518 14.6140 14.6140 15.3787 15.3896 15.3896 15.4836 15.4836 15.5223 15.5553 15.6198 15.6198 15.6261 15.7279 15.7400 15.7400 15.7438 15.7438 15.8013 16.3974 16.4019 16.4019 16.4121 16.4632 16.4632 16.7931 16.8671 16.8671 16.9519 17.1060 17.1060 17.3163 17.3163 19.6016 19.6016 19.6469 19.6469 21.5889 21.5889 21.6269 21.6542 22.9592 22.9592 23.1114 23.1171 23.1427 23.1427 24.6080 24.6285 24.6798 24.6798 25.9155 25.9155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8432 ( 6766 PWs) bands (ev): -67.2942 -67.2942 -67.2911 -67.2911 -67.2911 -67.2911 -66.8816 -66.8816 -66.8810 -66.8810 -66.8810 -66.8810 -36.1435 -36.1435 -36.1427 -36.1423 -36.1309 -36.1309 -35.7242 -35.7241 -35.7239 -35.7239 -35.7195 -35.7195 -31.7455 -31.7455 -31.7388 -31.7388 -31.7066 -31.7060 -31.6374 -31.6374 -31.6346 -31.6342 -31.6342 -31.6333 -31.2712 -31.2709 -31.2694 -31.2694 -31.2650 -31.2650 -31.2525 -31.2525 -31.2449 -31.2444 -31.2421 -31.2421 7.6404 7.6404 8.1724 8.1724 8.3897 8.3897 11.4908 11.4908 11.6936 11.6936 12.0591 12.0651 12.1004 12.1004 12.1619 12.1821 12.1881 12.1881 12.4337 12.4487 12.5476 12.5476 12.8842 12.8842 13.1369 13.1369 13.1855 13.2206 13.2446 13.2446 13.7620 13.7620 14.0120 14.0272 14.0320 14.0320 14.3692 14.3692 14.5012 14.5012 14.5282 14.5422 14.6793 14.6793 14.7391 14.8407 15.2976 15.2976 15.3751 15.4117 15.4136 15.4136 15.4778 15.4778 15.5550 15.5633 15.6592 15.6943 15.7010 15.7010 15.7328 15.7328 16.0111 16.0111 16.6579 16.6866 16.7445 16.7445 17.4948 17.5117 17.5117 17.5629 17.6979 17.6979 17.9408 17.9408 18.4838 18.4838 18.9702 18.9702 20.4324 20.4394 20.4599 20.4599 21.4022 21.4066 21.4683 21.4683 23.5776 23.5776 24.5670 24.5670 24.6408 24.6434 25.3265 25.3265 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 0.9995 0.9983 0.9983 0.9295 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6733 PWs) bands (ev): -67.2955 -67.2955 -67.2921 -67.2921 -67.2920 -67.2920 -66.8819 -66.8819 -66.8819 -66.8819 -66.8817 -66.8817 -36.1406 -36.1405 -36.1390 -36.1388 -36.1303 -36.1303 -35.7193 -35.7191 -35.7185 -35.7182 -35.7116 -35.7115 -31.7464 -31.7463 -31.7340 -31.7338 -31.7125 -31.7124 -31.6307 -31.6307 -31.6243 -31.6241 -31.6187 -31.6185 -31.2616 -31.2613 -31.2575 -31.2574 -31.2538 -31.2536 -31.2467 -31.2465 -31.2432 -31.2428 -31.2405 -31.2400 6.0998 6.1000 7.3459 7.3471 7.7555 7.7566 11.2178 11.2184 11.3350 11.3386 11.7464 11.7569 12.0916 12.0985 12.5465 12.5529 12.5621 12.5680 12.8352 12.8398 12.9343 12.9436 13.0899 13.0912 13.5115 13.5130 13.5943 13.5953 13.6770 13.7402 13.7430 13.7649 13.9978 14.0178 14.0296 14.1050 14.2147 14.2414 14.3041 14.3518 14.4071 14.4191 14.7048 14.7172 14.7549 14.8119 14.8809 14.8927 14.9401 14.9474 15.0157 15.0674 15.3153 15.3449 15.4681 15.5438 15.5923 15.6366 15.7050 15.7250 15.7344 15.7542 15.9201 15.9273 16.0028 16.0150 16.1977 16.1994 16.2651 16.3137 16.4632 16.4980 17.0647 17.0899 19.7697 19.7712 20.0850 20.0988 20.7084 20.7240 22.4620 22.4772 22.7290 22.7310 23.0144 23.0195 23.6578 23.6684 24.7409 24.7851 24.9197 24.9734 25.1604 25.1835 25.9825 26.0070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2811 ( 6737 PWs) bands (ev): -67.2952 -67.2952 -67.2919 -67.2919 -67.2918 -67.2918 -66.8818 -66.8818 -66.8817 -66.8817 -66.8816 -66.8816 -36.1411 -36.1410 -36.1398 -36.1393 -36.1306 -36.1305 -35.7202 -35.7200 -35.7195 -35.7193 -35.7133 -35.7132 -31.7465 -31.7463 -31.7344 -31.7334 -31.7127 -31.7110 -31.6330 -31.6308 -31.6269 -31.6267 -31.6225 -31.6204 -31.2632 -31.2617 -31.2600 -31.2587 -31.2547 -31.2538 -31.2490 -31.2482 -31.2458 -31.2450 -31.2408 -31.2403 6.3334 6.3335 7.4903 7.4915 7.8611 7.8623 11.4034 11.4089 11.5336 11.5366 11.8314 11.8506 12.1850 12.2138 12.3974 12.4103 12.6200 12.6282 12.9006 12.9263 13.0209 13.0387 13.0764 13.0916 13.2742 13.2807 13.3057 13.3254 13.4513 13.4949 13.5407 13.5821 13.8513 13.8577 13.9099 13.9931 14.0859 14.1012 14.2345 14.2407 14.3890 14.4033 14.5974 14.6167 14.8686 14.9516 14.9884 15.0116 15.0441 15.0928 15.1881 15.2632 15.3066 15.3424 15.4637 15.5015 15.5631 15.6227 15.6525 15.6754 15.7760 15.8458 15.8721 15.9439 16.0646 16.0895 16.1657 16.2198 16.6984 16.7494 17.0709 17.1097 17.5346 17.5531 18.5611 18.5656 20.1189 20.1231 20.9591 20.9634 21.1037 21.1063 21.3703 21.3720 23.2322 23.2624 24.0485 24.0791 24.5951 24.6128 25.1318 25.1468 25.4674 25.4876 25.8142 25.9676 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 0.9906 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5622 ( 6756 PWs) bands (ev): -67.2947 -67.2947 -67.2914 -67.2914 -67.2914 -67.2914 -66.8817 -66.8817 -66.8814 -66.8814 -66.8813 -66.8813 -36.1424 -36.1422 -36.1414 -36.1407 -36.1311 -36.1310 -35.7223 -35.7221 -35.7217 -35.7216 -35.7172 -35.7171 -31.7462 -31.7460 -31.7349 -31.7344 -31.7111 -31.7094 -31.6367 -31.6343 -31.6321 -31.6312 -31.6291 -31.6261 -31.2668 -31.2663 -31.2632 -31.2626 -31.2616 -31.2607 -31.2520 -31.2506 -31.2452 -31.2448 -31.2426 -31.2424 6.9661 6.9663 7.8527 7.8537 8.1154 8.1164 11.4869 11.4983 11.8952 11.9124 12.0523 12.0825 12.1390 12.1585 12.3331 12.3678 12.4300 12.4569 12.7491 12.7554 12.7687 12.7870 13.0630 13.0800 13.2737 13.2813 13.3632 13.3825 13.4849 13.5113 13.5562 13.5657 13.5896 13.6410 13.7094 13.7529 13.8608 13.9176 14.0990 14.1345 14.3275 14.3806 14.3952 14.4740 14.6042 14.6865 15.2009 15.2467 15.2876 15.3358 15.3666 15.4357 15.5071 15.5253 15.5469 15.5815 15.6219 15.6440 15.6892 15.7099 15.7550 15.7852 16.0518 16.1277 16.2996 16.3252 16.3568 16.4095 17.0007 17.0139 17.3129 17.3520 17.8356 17.8948 18.5322 18.5737 19.4340 19.4635 19.5607 19.5875 20.8935 20.9264 21.1460 21.1628 22.5027 22.5284 22.7596 22.7739 24.0616 24.0719 24.6289 24.6881 24.8674 24.9040 25.4197 25.5055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8432 ( 6759 PWs) bands (ev): -67.2942 -67.2942 -67.2911 -67.2911 -67.2911 -67.2911 -66.8815 -66.8815 -66.8811 -66.8811 -66.8810 -66.8810 -36.1434 -36.1433 -36.1424 -36.1421 -36.1313 -36.1313 -35.7239 -35.7239 -35.7235 -35.7234 -35.7202 -35.7202 -31.7455 -31.7451 -31.7363 -31.7360 -31.7092 -31.7086 -31.6398 -31.6387 -31.6357 -31.6345 -31.6324 -31.6311 -31.2713 -31.2711 -31.2685 -31.2680 -31.2654 -31.2649 -31.2528 -31.2518 -31.2459 -31.2443 -31.2431 -31.2419 7.6936 7.6940 8.1827 8.1830 8.3412 8.3417 11.1926 11.1953 11.4885 11.4928 11.8842 11.8948 12.2357 12.2561 12.4101 12.4207 12.4579 12.5149 12.5265 12.5904 12.7482 12.7876 12.9695 12.9876 13.1397 13.1433 13.2027 13.2239 13.3951 13.4218 13.7117 13.7490 13.9126 13.9389 14.0653 14.0680 14.1622 14.2202 14.3185 14.3631 14.4164 14.4727 14.5192 14.5315 14.5991 14.6463 15.1351 15.1644 15.3633 15.3742 15.4047 15.4321 15.4720 15.4959 15.5206 15.5848 15.6686 15.6974 15.7018 15.7440 15.7777 15.8150 16.0190 16.0721 16.3228 16.4286 16.4669 16.5050 16.8031 16.8280 17.0390 17.0784 18.5054 18.5785 18.6391 18.7415 18.9660 19.0389 19.7331 19.7586 20.4685 20.4723 20.7285 20.7445 21.9153 21.9266 21.9608 21.9758 22.7215 22.7304 23.5698 23.5783 24.0680 24.0945 25.4512 25.5351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6746 PWs) bands (ev): -67.2953 -67.2953 -67.2922 -67.2922 -67.2920 -67.2920 -66.8819 -66.8819 -66.8819 -66.8819 -66.8817 -66.8817 -36.1412 -36.1412 -36.1395 -36.1395 -36.1290 -36.1290 -35.7188 -35.7188 -35.7162 -35.7162 -35.7142 -35.7142 -31.7459 -31.7459 -31.7359 -31.7359 -31.7109 -31.7109 -31.6293 -31.6293 -31.6249 -31.6249 -31.6191 -31.6191 -31.2617 -31.2617 -31.2561 -31.2561 -31.2516 -31.2516 -31.2478 -31.2478 -31.2431 -31.2431 -31.2421 -31.2421 6.6105 6.6105 6.9041 6.9041 7.5724 7.5724 10.9681 10.9681 11.2313 11.2313 11.4497 11.4497 12.3352 12.3352 12.6270 12.6270 12.7799 12.7799 12.9128 12.9128 12.9844 12.9844 13.2170 13.2170 13.2452 13.2452 13.3956 13.3956 13.6884 13.6884 13.8423 13.8423 14.0000 14.0000 14.0665 14.0665 14.2607 14.2607 14.4641 14.4641 14.5217 14.5217 14.5488 14.5488 14.7917 14.7917 14.8948 14.8948 14.9243 14.9243 15.2814 15.2814 15.3125 15.3125 15.4170 15.4170 15.5058 15.5058 15.5074 15.5074 15.7234 15.7234 15.9149 15.9149 16.1911 16.1911 16.2936 16.2936 16.7949 16.7949 17.1326 17.1326 18.0621 18.0621 19.0821 19.0821 19.3232 19.3232 21.2255 21.2255 21.4803 21.4803 22.2781 22.2781 22.9199 22.9199 23.6127 23.6127 23.7629 23.7629 24.8553 24.8553 25.2487 25.2487 25.8279 25.8279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2811 ( 6734 PWs) bands (ev): -67.2950 -67.2950 -67.2920 -67.2920 -67.2918 -67.2918 -66.8818 -66.8818 -66.8817 -66.8817 -66.8816 -66.8816 -36.1416 -36.1416 -36.1402 -36.1399 -36.1296 -36.1295 -35.7199 -35.7196 -35.7174 -35.7174 -35.7157 -35.7156 -31.7460 -31.7457 -31.7360 -31.7343 -31.7131 -31.7092 -31.6335 -31.6283 -31.6278 -31.6274 -31.6229 -31.6200 -31.2636 -31.2616 -31.2585 -31.2585 -31.2559 -31.2537 -31.2486 -31.2475 -31.2467 -31.2436 -31.2423 -31.2413 6.7936 6.7937 7.1058 7.1065 7.6959 7.6965 11.1547 11.1581 11.4213 11.4271 11.5361 11.5474 12.3508 12.3820 12.6600 12.6906 12.7169 12.7291 12.8844 12.8852 13.0038 13.0568 13.1194 13.1414 13.1770 13.1827 13.3389 13.3846 13.4396 13.4442 13.6991 13.7224 13.7596 13.8171 13.8448 13.9633 14.0029 14.0384 14.2511 14.2676 14.5635 14.6474 14.6533 14.7685 14.8430 14.9039 14.9423 14.9428 15.0205 15.0522 15.1904 15.2577 15.3353 15.3520 15.3649 15.4355 15.4599 15.4806 15.5602 15.5890 15.7235 15.8105 15.8964 15.9233 16.0528 16.0881 16.0950 16.1176 17.5537 17.6223 17.6472 17.7421 18.5369 18.5392 19.2254 19.2313 19.2885 19.2997 20.1335 20.1467 20.1724 20.2149 21.2780 21.2857 22.5910 22.5937 24.0021 24.0662 24.0740 24.1324 24.5847 24.6465 25.2543 25.2916 26.1238 26.1483 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 0.9628 0.1433 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5622 ( 6742 PWs) bands (ev): -67.2946 -67.2946 -67.2915 -67.2915 -67.2914 -67.2914 -66.8816 -66.8816 -66.8814 -66.8814 -66.8813 -66.8813 -36.1425 -36.1423 -36.1415 -36.1410 -36.1308 -36.1306 -35.7221 -35.7218 -35.7202 -35.7202 -35.7189 -35.7187 -31.7457 -31.7453 -31.7346 -31.7332 -31.7141 -31.7092 -31.6385 -31.6340 -31.6332 -31.6310 -31.6280 -31.6249 -31.2670 -31.2655 -31.2645 -31.2624 -31.2619 -31.2608 -31.2519 -31.2482 -31.2464 -31.2450 -31.2427 -31.2424 7.2648 7.2654 7.6424 7.6433 7.9994 8.0008 11.1760 11.1844 11.8361 11.8613 11.9968 12.0253 12.0353 12.0545 12.3667 12.4035 12.7752 12.7839 12.7908 12.8250 12.9188 12.9322 13.1704 13.2045 13.2046 13.2154 13.3480 13.3595 13.3841 13.4159 13.5305 13.5381 13.5759 13.6095 13.7068 13.8282 13.8585 13.9946 14.0343 14.0729 14.2596 14.2606 14.5325 14.5994 14.6790 14.7718 14.9812 15.0648 15.2613 15.2649 15.2825 15.3792 15.4165 15.4705 15.5185 15.5376 15.5516 15.6540 15.6834 15.7342 15.8767 15.9550 15.9681 16.0605 16.1285 16.1539 16.1665 16.1712 17.5961 17.6181 17.6599 17.6922 18.7095 18.8581 18.8740 19.0000 19.5375 19.5595 19.7456 19.7778 20.0713 20.1394 20.6828 20.6955 22.1191 22.1311 22.9243 22.9275 23.6558 23.6958 23.7384 23.7851 25.1765 25.2351 25.4442 25.5368 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 0.5347 0.1855 0.0105 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8432 ( 6756 PWs) bands (ev): -67.2942 -67.2942 -67.2911 -67.2911 -67.2911 -67.2911 -66.8814 -66.8814 -66.8812 -66.8812 -66.8810 -66.8810 -36.1433 -36.1432 -36.1421 -36.1418 -36.1317 -36.1317 -35.7238 -35.7237 -35.7225 -35.7224 -35.7214 -35.7213 -31.7451 -31.7446 -31.7335 -31.7330 -31.7131 -31.7109 -31.6411 -31.6394 -31.6367 -31.6354 -31.6310 -31.6296 -31.2711 -31.2707 -31.2678 -31.2666 -31.2663 -31.2653 -31.2527 -31.2502 -31.2472 -31.2454 -31.2428 -31.2424 7.7443 7.7452 8.2232 8.2237 8.2718 8.2732 10.9015 10.9042 11.5892 11.5973 11.6478 11.6549 12.3484 12.3694 12.5301 12.5484 12.6291 12.6473 12.8369 12.8420 12.9491 12.9523 13.1492 13.1560 13.1727 13.2023 13.3816 13.4140 13.5152 13.5282 13.5900 13.6175 13.7720 13.8107 13.8507 13.8738 13.9903 14.0266 14.0480 14.1071 14.2016 14.2295 14.3618 14.4292 14.4980 14.5475 15.0645 15.0820 15.3381 15.3700 15.4505 15.5177 15.5491 15.5530 15.5828 15.6292 15.6390 15.7030 15.7642 15.7670 15.9947 16.0690 16.0723 16.1453 16.1651 16.2035 16.3123 16.3219 16.5566 16.5660 16.6023 16.6310 18.8057 18.8295 19.2546 19.3048 19.6967 19.7168 19.9159 19.9666 20.9284 20.9450 21.0538 21.0579 21.7914 21.8017 22.2554 22.2743 23.0726 23.0778 23.6172 23.6245 24.0725 24.0949 24.2042 24.2334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6735 PWs) bands (ev): -67.2953 -67.2953 -67.2922 -67.2922 -67.2921 -67.2921 -66.8819 -66.8819 -66.8819 -66.8819 -66.8817 -66.8817 -36.1410 -36.1410 -36.1397 -36.1397 -36.1289 -36.1289 -35.7184 -35.7184 -35.7169 -35.7169 -35.7139 -35.7139 -31.7458 -31.7458 -31.7360 -31.7360 -31.7109 -31.7109 -31.6297 -31.6297 -31.6242 -31.6242 -31.6194 -31.6194 -31.2607 -31.2607 -31.2575 -31.2575 -31.2516 -31.2516 -31.2480 -31.2480 -31.2428 -31.2428 -31.2420 -31.2420 6.5211 6.5211 7.1482 7.1482 7.4027 7.4027 11.0449 11.0449 11.2003 11.2003 11.3801 11.3801 12.3872 12.3872 12.5314 12.5314 12.7687 12.7687 12.9862 12.9862 13.0727 13.0727 13.2072 13.2072 13.3095 13.3095 13.5721 13.5721 13.5892 13.5892 13.7118 13.7118 13.9106 13.9106 14.0781 14.0781 14.1468 14.1468 14.4482 14.4482 14.5584 14.5584 14.7405 14.7405 14.8610 14.8610 14.9494 14.9494 15.0268 15.0268 15.1653 15.1653 15.2301 15.2301 15.2820 15.2820 15.4236 15.4236 15.5193 15.5193 15.9236 15.9236 16.0578 16.0578 16.2076 16.2076 16.2702 16.2702 16.3303 16.3303 16.9681 16.9681 18.2444 18.2444 19.1499 19.1499 19.9006 19.9006 20.9014 20.9014 22.2316 22.2316 22.2589 22.2589 22.4168 22.4168 22.8263 22.8263 23.0830 23.0830 25.4181 25.4181 25.6861 25.6861 26.1315 26.1315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2811 ( 6734 PWs) bands (ev): -67.2950 -67.2950 -67.2920 -67.2920 -67.2919 -67.2919 -66.8818 -66.8818 -66.8818 -66.8818 -66.8815 -66.8815 -36.1415 -36.1414 -36.1404 -36.1400 -36.1295 -36.1295 -35.7195 -35.7194 -35.7180 -35.7180 -35.7154 -35.7153 -31.7460 -31.7458 -31.7356 -31.7347 -31.7131 -31.7092 -31.6338 -31.6287 -31.6275 -31.6270 -31.6224 -31.6205 -31.2630 -31.2608 -31.2594 -31.2593 -31.2548 -31.2547 -31.2482 -31.2482 -31.2463 -31.2436 -31.2422 -31.2412 6.7199 6.7199 7.3130 7.3136 7.5524 7.5531 11.2220 11.2234 11.3620 11.3638 11.5158 11.5159 12.4459 12.4907 12.5187 12.5193 12.6954 12.7157 12.9325 12.9574 13.0682 13.0774 13.1227 13.1561 13.2576 13.2579 13.3980 13.4162 13.4177 13.4385 13.5904 13.6369 13.7666 13.7918 13.8812 13.9060 13.9914 14.0127 14.3545 14.3584 14.4850 14.5300 14.6981 14.7044 14.8807 14.9306 14.9799 15.0393 15.0905 15.1083 15.1857 15.1901 15.2708 15.3087 15.3588 15.3775 15.4574 15.4851 15.5179 15.5751 15.7407 15.7804 15.9633 15.9898 16.0197 16.0276 16.5590 16.5855 16.6871 16.7142 17.5959 17.6024 18.7449 18.7568 19.1641 19.1818 19.8134 19.8257 20.2398 20.2543 20.6446 20.6481 20.8739 20.8756 22.7041 22.7349 23.2776 23.2843 23.4448 23.4732 24.8683 24.9032 25.4746 25.5426 26.2172 26.2636 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 0.5385 0.4201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5622 ( 6736 PWs) bands (ev): -67.2946 -67.2946 -67.2915 -67.2915 -67.2914 -67.2914 -66.8816 -66.8816 -66.8815 -66.8815 -66.8813 -66.8813 -36.1425 -36.1423 -36.1415 -36.1410 -36.1308 -36.1307 -35.7218 -35.7217 -35.7206 -35.7205 -35.7187 -35.7186 -31.7456 -31.7454 -31.7342 -31.7336 -31.7140 -31.7092 -31.6382 -31.6343 -31.6336 -31.6309 -31.6271 -31.6254 -31.2665 -31.2663 -31.2644 -31.2622 -31.2617 -31.2610 -31.2520 -31.2484 -31.2461 -31.2446 -31.2428 -31.2427 7.2326 7.2330 7.7467 7.7472 7.9272 7.9279 11.2787 11.2847 11.6378 11.6401 11.7812 11.7913 12.3622 12.3869 12.5957 12.6165 12.6331 12.6375 12.7759 12.8275 12.8555 12.8758 13.0699 13.0879 13.2345 13.2371 13.3853 13.3897 13.4567 13.4664 13.5024 13.5307 13.6206 13.6474 13.7439 13.7620 13.8843 13.9041 14.0271 14.1002 14.1752 14.1792 14.6109 14.6674 14.6762 14.8038 15.0350 15.0662 15.2889 15.2965 15.3641 15.4034 15.4521 15.4681 15.4996 15.5044 15.5719 15.5825 15.6686 15.6873 15.7718 15.7853 15.9541 15.9622 16.1260 16.1317 16.8303 16.8343 17.0321 17.0362 17.4356 17.4499 18.8343 18.8748 18.9802 18.9938 19.2654 19.2932 19.8643 19.8745 20.4158 20.4415 20.9397 20.9509 22.4492 22.4756 23.2007 23.2066 23.2690 23.2758 23.7502 23.8241 23.9919 24.0519 24.9029 24.9468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8432 ( 6748 PWs) bands (ev): -67.2942 -67.2942 -67.2911 -67.2911 -67.2911 -67.2911 -66.8814 -66.8814 -66.8812 -66.8812 -66.8810 -66.8810 -36.1433 -36.1432 -36.1421 -36.1419 -36.1317 -36.1317 -35.7236 -35.7236 -35.7227 -35.7227 -35.7213 -35.7212 -31.7449 -31.7447 -31.7335 -31.7334 -31.7130 -31.7108 -31.6403 -31.6396 -31.6376 -31.6355 -31.6304 -31.6298 -31.2709 -31.2707 -31.2676 -31.2675 -31.2662 -31.2650 -31.2527 -31.2502 -31.2463 -31.2462 -31.2427 -31.2425 7.7428 7.7433 8.2161 8.2162 8.2818 8.2821 10.9230 10.9241 11.5355 11.5385 11.6592 11.6622 12.4853 12.4892 12.6043 12.6117 12.6774 12.6903 12.7733 12.7863 12.8354 12.8475 12.9662 12.9713 13.1807 13.1909 13.3074 13.3284 13.5350 13.5494 13.6501 13.6613 13.8314 13.8535 13.8988 13.9305 13.9894 14.0324 14.0890 14.1152 14.2389 14.2428 14.4139 14.4503 14.4674 14.5645 15.0314 15.0413 15.4073 15.4388 15.4807 15.5036 15.5361 15.5423 15.5877 15.5934 15.6265 15.6602 15.7262 15.7574 15.9672 15.9735 16.0336 16.0748 16.2495 16.2610 16.3442 16.4034 16.5810 16.6144 16.6473 16.6536 18.9046 18.9135 18.9449 18.9547 19.8884 19.9273 19.9732 19.9777 20.3619 20.3633 21.3718 21.3775 21.6031 21.6232 22.6085 22.6150 23.1752 23.1862 23.7406 23.7524 24.3950 24.4097 24.7098 24.7280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.5980 ev ! total energy = -1592.57880328 Ry Harris-Foulkes estimate = -1592.57880328 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -633.96269462 Ry hartree contribution = 388.29761845 Ry xc contribution = -205.83206623 Ry ewald contribution = -1141.08138330 Ry smearing contrib. (-TS) = -0.00027758 Ry convergence has been achieved in 9 iterations Writing output data file GePd2.save init_run : 6.77s CPU 3.61s WALL ( 1 calls) electrons : 152.82s CPU 95.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 2.90s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 124.61s CPU 80.51s WALL ( 10 calls) sum_band : 24.56s CPU 13.20s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.08s WALL ( 10 calls) newd : 3.50s CPU 1.95s WALL ( 10 calls) mix_rho : 0.12s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.10s WALL ( 336 calls) cegterg : 122.39s CPU 79.36s WALL ( 160 calls) Called by sum_band: sum_band:bec : 4.07s CPU 2.07s WALL ( 160 calls) addusdens : 0.94s CPU 0.62s WALL ( 10 calls) Called by *egterg: h_psi : 86.76s CPU 51.55s WALL ( 575 calls) s_psi : 6.74s CPU 4.04s WALL ( 575 calls) g_psi : 0.05s CPU 0.04s WALL ( 399 calls) cdiaghg : 22.86s CPU 18.92s WALL ( 543 calls) cegterg:over : 3.88s CPU 2.97s WALL ( 399 calls) cegterg:upda : 2.71s CPU 1.70s WALL ( 399 calls) cegterg:last : 0.74s CPU 0.69s WALL ( 160 calls) cdiaghg:chol : 1.02s CPU 0.89s WALL ( 543 calls) cdiaghg:inve : 0.81s CPU 0.67s WALL ( 543 calls) cdiaghg:para : 1.47s CPU 1.33s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 73.76s CPU 43.78s WALL ( 575 calls) h_psi:vnl : 12.87s CPU 7.68s WALL ( 575 calls) add_vuspsi : 7.69s CPU 4.50s WALL ( 575 calls) General routines calbec : 7.72s CPU 4.47s WALL ( 735 calls) fft : 0.49s CPU 0.27s WALL ( 304 calls) ffts : 0.07s CPU 0.04s WALL ( 80 calls) fftw : 84.77s CPU 49.40s WALL ( 287504 calls) interpolate : 0.18s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 65.39s CPU 38.72s WALL ( 287888 calls) PWSCF : 2m45.44s CPU 1m48.87s WALL This run was terminated on: 23:21:22 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=