Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:20:48 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 72 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 94 57 15 3523 1663 245 Max 95 58 16 3525 1685 249 Sum 6781 4125 1149 253737 120427 17867 bravais-lattice index = 14 lattice parameter (alat) = 18.4442 a.u. unit-cell volume = 3520.7410 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 18.444160 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.652737 celldm(5)= -0.652737 celldm(6)= 0.305474 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.305474 0.952200 0.000000 ) a(3) = ( -0.652737 -0.476100 0.589290 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.320809 0.848479 ) b(2) = ( 0.000000 1.050199 0.848479 ) b(3) = ( 0.000000 0.000000 1.696957 ) 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 Sr read from file: /users/gautes/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 Ge 4.00 72.64000 Ge( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.3472628 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4761001 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.3472628 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4761001 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4242393), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8484786), wk = 0.0277778 k( 4) = ( 0.0000000 0.3500664 0.2828262), wk = 0.0555556 k( 5) = ( 0.0000000 0.3500664 0.7070655), wk = 0.0555556 k( 6) = ( 0.0000000 0.3500664 -0.5656524), wk = 0.0555556 k( 7) = ( 0.0000000 0.3500664 -0.1414131), wk = 0.0555556 k( 8) = ( 0.3333333 -0.1069363 0.2828262), wk = 0.0555556 k( 9) = ( 0.3333333 -0.1069363 0.7070655), wk = 0.0555556 k( 10) = ( 0.3333333 -0.1069363 -0.5656524), wk = 0.0555556 k( 11) = ( 0.3333333 -0.1069363 -0.1414131), wk = 0.0555556 k( 12) = ( 0.3333333 0.2431301 0.5656524), wk = 0.0555556 k( 13) = ( 0.3333333 0.2431301 0.9898917), wk = 0.0555556 k( 14) = ( 0.3333333 0.2431301 -0.2828262), wk = 0.0555556 k( 15) = ( 0.3333333 0.2431301 0.1414131), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4570027 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4570027 0.4242393), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4570027 -0.8484786), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 253737 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 120427 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 418, 148) NL pseudopotentials 1.35 Mb ( 209, 424) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3524) G-vector shells 0.01 Mb ( 1685) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.78 Mb ( 418, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.92 Mb ( 424, 2, 148) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.91980, renormalised to 124.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 68.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 2.9 total cpu time spent up to now is 77.8 secs total energy = -773.07788141 Ry Harris-Foulkes estimate = -773.64444505 Ry estimated scf accuracy < 0.90163876 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 5.6 total cpu time spent up to now is 117.5 secs total energy = -772.72495434 Ry Harris-Foulkes estimate = -773.96891644 Ry estimated scf accuracy < 3.62232659 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 4.3 total cpu time spent up to now is 153.1 secs total energy = -773.40212880 Ry Harris-Foulkes estimate = -773.56367578 Ry estimated scf accuracy < 0.52968714 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 177.9 secs total energy = -773.44402506 Ry Harris-Foulkes estimate = -773.46038890 Ry estimated scf accuracy < 0.07225195 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-05, avg # of iterations = 6.7 total cpu time spent up to now is 211.8 secs total energy = -773.44852616 Ry Harris-Foulkes estimate = -773.45255489 Ry estimated scf accuracy < 0.01070701 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-06, avg # of iterations = 4.1 total cpu time spent up to now is 242.5 secs total energy = -773.45069079 Ry Harris-Foulkes estimate = -773.45118556 Ry estimated scf accuracy < 0.00235543 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.2 total cpu time spent up to now is 269.1 secs total energy = -773.45088797 Ry Harris-Foulkes estimate = -773.45094451 Ry estimated scf accuracy < 0.00012690 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 297.9 secs total energy = -773.45091675 Ry Harris-Foulkes estimate = -773.45095072 Ry estimated scf accuracy < 0.00011650 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 2.1 total cpu time spent up to now is 323.4 secs total energy = -773.45093239 Ry Harris-Foulkes estimate = -773.45093604 Ry estimated scf accuracy < 0.00001519 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 347.9 secs total energy = -773.45093378 Ry Harris-Foulkes estimate = -773.45093398 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 3.3 total cpu time spent up to now is 381.4 secs total energy = -773.45093399 Ry Harris-Foulkes estimate = -773.45093401 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-11, avg # of iterations = 2.7 total cpu time spent up to now is 407.5 secs total energy = -773.45093400 Ry Harris-Foulkes estimate = -773.45093400 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.2 total cpu time spent up to now is 433.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15089 PWs) bands (ev): -28.6452 -28.6452 -28.6184 -28.6184 -28.6161 -28.6161 -28.6141 -28.6141 -28.6139 -28.6139 -28.6070 -28.6070 -28.6057 -28.6057 -28.6044 -28.6044 -28.6028 -28.6028 -28.5901 -28.5901 -11.5090 -11.5090 -11.4849 -11.4849 -11.4784 -11.4784 -11.4746 -11.4746 -11.4731 -11.4731 -11.4621 -11.4621 -11.4598 -11.4598 -11.4547 -11.4547 -11.4544 -11.4544 -11.3215 -11.3215 -10.4838 -10.4838 -10.4402 -10.4402 -10.4203 -10.4203 -10.3886 -10.3886 -10.3851 -10.3851 -10.3836 -10.3836 -10.3686 -10.3686 -10.3620 -10.3620 -10.3393 -10.3393 -10.3221 -10.3221 -10.3150 -10.3150 -10.3098 -10.3098 -10.2616 -10.2616 -10.2345 -10.2345 -10.2153 -10.2153 -10.2141 -10.2141 -10.2026 -10.2026 -10.1616 -10.1616 -10.1516 -10.1516 -10.1396 -10.1396 -1.7880 -1.7880 -1.4706 -1.4706 -0.2220 -0.2220 -0.0358 -0.0358 0.7080 0.7080 0.7225 0.7225 4.3439 4.3439 4.7133 4.7133 4.8678 4.8678 5.0642 5.0642 5.0792 5.0792 5.1367 5.1367 5.3658 5.3658 5.3799 5.3799 5.5299 5.5299 6.1403 6.1403 6.1998 6.1998 6.2844 6.2844 6.3581 6.3581 6.5071 6.5071 6.6411 6.6411 6.6928 6.6928 6.7171 6.7171 6.7376 6.7376 8.0483 8.0484 8.0503 8.0503 8.1967 8.1967 8.4376 8.4376 8.5951 8.5951 8.6097 8.6097 8.8071 8.8071 8.8613 8.8613 8.9211 8.9211 9.2275 9.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4242 ( 15060 PWs) bands (ev): -28.6398 -28.6398 -28.6221 -28.6221 -28.6169 -28.6169 -28.6157 -28.6157 -28.6142 -28.6142 -28.6106 -28.6106 -28.6099 -28.6099 -28.6052 -28.6052 -28.5918 -28.5918 -28.5915 -28.5915 -11.5104 -11.5104 -11.5099 -11.5099 -11.4857 -11.4857 -11.4698 -11.4698 -11.4641 -11.4641 -11.4508 -11.4508 -11.4499 -11.4499 -11.4442 -11.4442 -11.4386 -11.4386 -11.3470 -11.3470 -10.4721 -10.4721 -10.4418 -10.4418 -10.4104 -10.4104 -10.4027 -10.4027 -10.3998 -10.3998 -10.3810 -10.3810 -10.3761 -10.3761 -10.3485 -10.3485 -10.3314 -10.3314 -10.3175 -10.3175 -10.3074 -10.3074 -10.2977 -10.2977 -10.2620 -10.2620 -10.2424 -10.2424 -10.2267 -10.2267 -10.2092 -10.2092 -10.1956 -10.1956 -10.1811 -10.1811 -10.1576 -10.1576 -10.1449 -10.1449 -1.6572 -1.6572 -1.4837 -1.4837 -0.1935 -0.1935 -0.0866 -0.0866 0.5828 0.5828 0.6122 0.6122 4.5036 4.5036 4.5285 4.5285 4.6133 4.6133 4.7808 4.7808 4.8024 4.8024 5.4663 5.4663 5.5747 5.5747 5.8871 5.8871 5.8989 5.8989 5.9481 5.9481 6.1104 6.1104 6.1715 6.1715 6.5479 6.5479 6.6905 6.6905 6.7462 6.7462 6.8647 6.8647 6.9749 6.9749 7.0921 7.0921 7.7444 7.7444 8.0427 8.0427 8.1351 8.1351 8.3246 8.3246 8.4791 8.4791 8.5136 8.5136 8.5473 8.5475 8.5653 8.5653 8.5715 8.5716 8.7229 8.7229 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 0.8951 0.8951 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8485 ( 15026 PWs) bands (ev): -28.6307 -28.6307 -28.6246 -28.6246 -28.6217 -28.6217 -28.6207 -28.6207 -28.6142 -28.6142 -28.6127 -28.6127 -28.6074 -28.6074 -28.6059 -28.6059 -28.5933 -28.5933 -28.5865 -28.5865 -11.5231 -11.5231 -11.5124 -11.5124 -11.4867 -11.4867 -11.4754 -11.4754 -11.4574 -11.4574 -11.4426 -11.4426 -11.4359 -11.4359 -11.4240 -11.4240 -11.4094 -11.4094 -11.4012 -11.4012 -10.4684 -10.4684 -10.4462 -10.4462 -10.4163 -10.4163 -10.4062 -10.4062 -10.3784 -10.3784 -10.3775 -10.3775 -10.3674 -10.3674 -10.3514 -10.3514 -10.3303 -10.3303 -10.3061 -10.3061 -10.2981 -10.2981 -10.2851 -10.2851 -10.2728 -10.2728 -10.2623 -10.2623 -10.2380 -10.2380 -10.2117 -10.2117 -10.2072 -10.2072 -10.2003 -10.2003 -10.1514 -10.1514 -10.1371 -10.1371 -1.5070 -1.5070 -1.4975 -1.4975 -0.1716 -0.1716 -0.1348 -0.1348 0.4669 0.4669 0.4815 0.4815 4.2608 4.2608 4.5959 4.5959 4.6561 4.6561 4.7901 4.7901 4.9812 4.9812 5.2695 5.2695 5.7021 5.7021 5.7866 5.7866 5.9076 5.9076 6.1484 6.1484 6.2411 6.2411 6.2741 6.2741 6.2916 6.2916 6.6856 6.6856 7.0503 7.0503 7.0688 7.0688 7.3623 7.3623 7.7091 7.7091 7.7133 7.7133 7.8344 7.8344 8.0082 8.0082 8.1581 8.1581 8.2865 8.2865 8.3571 8.3571 8.3839 8.3839 8.4139 8.4139 8.5379 8.5381 8.6751 8.6754 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3501 0.2828 ( 15060 PWs) bands (ev): -28.6388 -28.6388 -28.6242 -28.6242 -28.6177 -28.6177 -28.6160 -28.6160 -28.6137 -28.6137 -28.6134 -28.6134 -28.6054 -28.6054 -28.6042 -28.6042 -28.5942 -28.5942 -28.5902 -28.5902 -11.5131 -11.5131 -11.5057 -11.5057 -11.4851 -11.4851 -11.4830 -11.4830 -11.4617 -11.4617 -11.4582 -11.4582 -11.4501 -11.4501 -11.4470 -11.4470 -11.4160 -11.4160 -11.3506 -11.3506 -10.4699 -10.4699 -10.4486 -10.4486 -10.4284 -10.4284 -10.4137 -10.4137 -10.3867 -10.3867 -10.3806 -10.3806 -10.3618 -10.3618 -10.3483 -10.3483 -10.3343 -10.3343 -10.3171 -10.3171 -10.3007 -10.3007 -10.2896 -10.2896 -10.2628 -10.2628 -10.2378 -10.2378 -10.2271 -10.2271 -10.2202 -10.2202 -10.1888 -10.1888 -10.1792 -10.1792 -10.1590 -10.1590 -10.1510 -10.1510 -1.6614 -1.6614 -1.4985 -1.4985 -0.1942 -0.1942 -0.0946 -0.0946 0.6201 0.6201 0.6381 0.6381 4.4312 4.4312 4.4393 4.4393 4.5431 4.5431 4.7183 4.7183 5.3868 5.3868 5.4060 5.4060 5.5337 5.5337 5.8292 5.8292 5.8736 5.8736 5.9260 5.9260 6.0445 6.0445 6.1802 6.1802 6.3645 6.3645 6.6219 6.6219 6.6660 6.6660 6.6968 6.6968 7.0027 7.0027 7.1560 7.1560 7.8185 7.8185 7.9875 7.9875 8.2465 8.2465 8.4338 8.4338 8.4732 8.4732 8.5031 8.5031 8.5708 8.5708 8.6692 8.6692 8.6881 8.6881 8.7506 8.7506 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 0.0003 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 k = 0.0000 0.3501 0.7071 ( 15042 PWs) bands (ev): -28.6304 -28.6304 -28.6293 -28.6293 -28.6211 -28.6211 -28.6189 -28.6189 -28.6144 -28.6144 -28.6097 -28.6097 -28.6074 -28.6074 -28.6052 -28.6052 -28.5936 -28.5936 -28.5878 -28.5878 -11.5196 -11.5196 -11.5119 -11.5119 -11.4833 -11.4833 -11.4784 -11.4784 -11.4704 -11.4704 -11.4523 -11.4523 -11.4370 -11.4370 -11.4310 -11.4310 -11.3976 -11.3976 -11.3875 -11.3875 -10.4646 -10.4646 -10.4521 -10.4521 -10.4279 -10.4279 -10.4141 -10.4141 -10.3890 -10.3890 -10.3803 -10.3803 -10.3556 -10.3556 -10.3445 -10.3445 -10.3205 -10.3205 -10.3148 -10.3148 -10.2951 -10.2951 -10.2820 -10.2820 -10.2675 -10.2675 -10.2574 -10.2574 -10.2329 -10.2329 -10.2253 -10.2253 -10.1975 -10.1975 -10.1893 -10.1893 -10.1527 -10.1527 -10.1467 -10.1467 -1.5607 -1.5607 -1.5099 -1.5099 -0.1657 -0.1657 -0.1400 -0.1400 0.5427 0.5427 0.5477 0.5477 4.2858 4.2858 4.3892 4.3892 4.6510 4.6510 4.8059 4.8059 5.2394 5.2394 5.4439 5.4439 5.7301 5.7301 5.7450 5.7450 5.8200 5.8200 6.0658 6.0658 6.1118 6.1118 6.1704 6.1704 6.4481 6.4481 6.5272 6.5272 6.6661 6.6661 6.8515 6.8515 7.3407 7.3407 7.4732 7.4732 7.8685 7.8685 7.9950 7.9950 8.0603 8.0603 8.1916 8.1916 8.3409 8.3409 8.3915 8.3915 8.4592 8.4592 8.5653 8.5653 8.6030 8.6030 8.7314 8.7314 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 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3501-0.5657 ( 15029 PWs) bands (ev): -28.6327 -28.6327 -28.6290 -28.6290 -28.6201 -28.6201 -28.6172 -28.6172 -28.6141 -28.6141 -28.6113 -28.6113 -28.6068 -28.6068 -28.6046 -28.6046 -28.5927 -28.5927 -28.5893 -28.5893 -11.5159 -11.5159 -11.5116 -11.5116 -11.4858 -11.4858 -11.4800 -11.4800 -11.4650 -11.4650 -11.4540 -11.4540 -11.4462 -11.4462 -11.4374 -11.4374 -11.3941 -11.3941 -11.3794 -11.3794 -10.4628 -10.4628 -10.4497 -10.4497 -10.4300 -10.4300 -10.4181 -10.4181 -10.3891 -10.3891 -10.3821 -10.3821 -10.3564 -10.3564 -10.3474 -10.3474 -10.3250 -10.3250 -10.3154 -10.3154 -10.2902 -10.2902 -10.2808 -10.2808 -10.2669 -10.2669 -10.2558 -10.2558 -10.2312 -10.2312 -10.2226 -10.2226 -10.1939 -10.1939 -10.1854 -10.1854 -10.1560 -10.1560 -10.1498 -10.1498 -1.5547 -1.5547 -1.5419 -1.5419 -0.1543 -0.1543 -0.1471 -0.1471 0.5634 0.5634 0.5751 0.5751 4.3200 4.3200 4.3959 4.3959 4.5803 4.5803 4.7262 4.7262 5.4167 5.4167 5.5273 5.5273 5.6802 5.6802 5.7053 5.7053 5.8983 5.8983 5.9751 5.9751 6.0645 6.0645 6.1381 6.1381 6.4959 6.4959 6.5328 6.5328 6.6627 6.6627 6.7153 6.7153 7.3192 7.3192 7.3780 7.3780 7.8726 7.8726 7.9001 7.9001 8.1391 8.1391 8.2415 8.2415 8.3535 8.3535 8.4358 8.4358 8.5220 8.5220 8.5687 8.5687 8.6474 8.6475 8.6755 8.6756 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3501-0.1414 ( 15052 PWs) bands (ev): -28.6405 -28.6405 -28.6217 -28.6217 -28.6174 -28.6174 -28.6161 -28.6161 -28.6145 -28.6145 -28.6125 -28.6125 -28.6053 -28.6053 -28.6038 -28.6038 -28.5966 -28.5966 -28.5893 -28.5893 -11.5143 -11.5143 -11.5030 -11.5030 -11.4827 -11.4827 -11.4806 -11.4806 -11.4657 -11.4657 -11.4576 -11.4576 -11.4505 -11.4505 -11.4448 -11.4448 -11.4289 -11.4289 -11.3425 -11.3425 -10.4746 -10.4746 -10.4515 -10.4515 -10.4236 -10.4236 -10.4092 -10.4092 -10.3841 -10.3841 -10.3787 -10.3787 -10.3622 -10.3622 -10.3491 -10.3491 -10.3363 -10.3363 -10.3188 -10.3188 -10.3078 -10.3078 -10.2953 -10.2953 -10.2605 -10.2605 -10.2341 -10.2341 -10.2261 -10.2261 -10.2181 -10.2181 -10.1918 -10.1918 -10.1778 -10.1778 -10.1575 -10.1575 -10.1473 -10.1473 -1.6987 -1.6987 -1.4819 -1.4819 -0.2089 -0.2089 -0.0747 -0.0747 0.6426 0.6426 0.6552 0.6552 4.4100 4.4100 4.5200 4.5200 4.5940 4.5940 4.8184 4.8184 5.1310 5.1310 5.3401 5.3401 5.5488 5.5488 5.7507 5.7507 5.8365 5.8365 5.9540 5.9540 6.1068 6.1068 6.2069 6.2069 6.3929 6.3929 6.6051 6.6051 6.6675 6.6675 6.7251 6.7251 6.8841 6.8841 7.0195 7.0195 7.8801 7.8801 8.0957 8.0957 8.2212 8.2212 8.4361 8.4361 8.5029 8.5029 8.5824 8.5824 8.6188 8.6189 8.6613 8.6613 8.7681 8.7681 8.8733 8.8733 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 0.6728 0.6728 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1069 0.2828 ( 15060 PWs) bands (ev): -28.6388 -28.6388 -28.6242 -28.6242 -28.6177 -28.6177 -28.6159 -28.6159 -28.6137 -28.6137 -28.6134 -28.6134 -28.6054 -28.6054 -28.6041 -28.6041 -28.5942 -28.5942 -28.5902 -28.5902 -11.5131 -11.5131 -11.5057 -11.5057 -11.4851 -11.4851 -11.4830 -11.4830 -11.4617 -11.4617 -11.4582 -11.4582 -11.4500 -11.4500 -11.4470 -11.4470 -11.4160 -11.4160 -11.3506 -11.3506 -10.4699 -10.4699 -10.4486 -10.4486 -10.4284 -10.4284 -10.4137 -10.4137 -10.3867 -10.3867 -10.3806 -10.3806 -10.3618 -10.3618 -10.3483 -10.3483 -10.3343 -10.3343 -10.3171 -10.3171 -10.3007 -10.3007 -10.2895 -10.2895 -10.2628 -10.2628 -10.2378 -10.2378 -10.2271 -10.2271 -10.2202 -10.2202 -10.1888 -10.1888 -10.1792 -10.1792 -10.1590 -10.1590 -10.1510 -10.1510 -1.6614 -1.6614 -1.4985 -1.4985 -0.1942 -0.1942 -0.0946 -0.0946 0.6201 0.6201 0.6381 0.6381 4.4312 4.4312 4.4393 4.4393 4.5431 4.5431 4.7183 4.7183 5.3868 5.3868 5.4060 5.4060 5.5337 5.5337 5.8292 5.8292 5.8736 5.8736 5.9260 5.9260 6.0445 6.0445 6.1802 6.1802 6.3645 6.3645 6.6219 6.6219 6.6660 6.6660 6.6968 6.6968 7.0027 7.0027 7.1560 7.1560 7.8185 7.8185 7.9875 7.9875 8.2465 8.2465 8.4338 8.4338 8.4732 8.4732 8.5031 8.5031 8.5708 8.5708 8.6692 8.6692 8.6881 8.6881 8.7506 8.7506 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 0.0003 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 k = 0.3333-0.1069 0.7071 ( 15042 PWs) bands (ev): -28.6304 -28.6304 -28.6293 -28.6293 -28.6211 -28.6211 -28.6189 -28.6189 -28.6144 -28.6144 -28.6097 -28.6097 -28.6074 -28.6074 -28.6051 -28.6051 -28.5936 -28.5936 -28.5878 -28.5878 -11.5196 -11.5196 -11.5119 -11.5119 -11.4833 -11.4833 -11.4784 -11.4784 -11.4704 -11.4704 -11.4523 -11.4523 -11.4370 -11.4370 -11.4310 -11.4310 -11.3976 -11.3976 -11.3876 -11.3876 -10.4646 -10.4646 -10.4521 -10.4521 -10.4279 -10.4279 -10.4141 -10.4141 -10.3890 -10.3890 -10.3803 -10.3803 -10.3556 -10.3556 -10.3445 -10.3445 -10.3204 -10.3204 -10.3147 -10.3147 -10.2951 -10.2951 -10.2820 -10.2820 -10.2675 -10.2675 -10.2574 -10.2574 -10.2329 -10.2329 -10.2253 -10.2253 -10.1975 -10.1975 -10.1893 -10.1893 -10.1527 -10.1527 -10.1467 -10.1467 -1.5607 -1.5607 -1.5099 -1.5099 -0.1657 -0.1657 -0.1400 -0.1400 0.5427 0.5427 0.5477 0.5477 4.2858 4.2858 4.3892 4.3892 4.6510 4.6510 4.8059 4.8059 5.2394 5.2394 5.4439 5.4439 5.7301 5.7301 5.7450 5.7450 5.8200 5.8200 6.0658 6.0658 6.1118 6.1118 6.1704 6.1704 6.4481 6.4481 6.5272 6.5272 6.6661 6.6661 6.8515 6.8515 7.3407 7.3407 7.4732 7.4732 7.8685 7.8685 7.9950 7.9950 8.0603 8.0603 8.1916 8.1916 8.3409 8.3409 8.3915 8.3915 8.4592 8.4592 8.5652 8.5652 8.6030 8.6030 8.7314 8.7314 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 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1069-0.5657 ( 15029 PWs) bands (ev): -28.6327 -28.6327 -28.6290 -28.6290 -28.6201 -28.6201 -28.6172 -28.6172 -28.6142 -28.6142 -28.6113 -28.6113 -28.6068 -28.6068 -28.6046 -28.6046 -28.5927 -28.5927 -28.5893 -28.5893 -11.5159 -11.5159 -11.5116 -11.5116 -11.4858 -11.4858 -11.4800 -11.4800 -11.4650 -11.4650 -11.4540 -11.4540 -11.4461 -11.4461 -11.4374 -11.4374 -11.3941 -11.3941 -11.3794 -11.3794 -10.4628 -10.4628 -10.4497 -10.4497 -10.4300 -10.4300 -10.4181 -10.4181 -10.3891 -10.3891 -10.3821 -10.3821 -10.3564 -10.3564 -10.3474 -10.3474 -10.3250 -10.3250 -10.3154 -10.3154 -10.2902 -10.2902 -10.2808 -10.2808 -10.2669 -10.2669 -10.2558 -10.2558 -10.2312 -10.2312 -10.2226 -10.2226 -10.1939 -10.1939 -10.1854 -10.1854 -10.1561 -10.1561 -10.1498 -10.1498 -1.5547 -1.5547 -1.5419 -1.5419 -0.1543 -0.1543 -0.1471 -0.1471 0.5634 0.5634 0.5751 0.5751 4.3200 4.3200 4.3959 4.3959 4.5803 4.5803 4.7262 4.7262 5.4167 5.4167 5.5273 5.5273 5.6802 5.6802 5.7053 5.7053 5.8983 5.8983 5.9751 5.9751 6.0645 6.0645 6.1381 6.1381 6.4959 6.4959 6.5328 6.5328 6.6627 6.6627 6.7153 6.7153 7.3192 7.3192 7.3780 7.3780 7.8726 7.8726 7.9001 7.9001 8.1391 8.1391 8.2415 8.2415 8.3535 8.3535 8.4357 8.4358 8.5220 8.5220 8.5687 8.5687 8.6474 8.6474 8.6755 8.6756 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1069-0.1414 ( 15052 PWs) bands (ev): -28.6405 -28.6405 -28.6217 -28.6217 -28.6175 -28.6175 -28.6160 -28.6160 -28.6146 -28.6146 -28.6125 -28.6125 -28.6053 -28.6053 -28.6038 -28.6038 -28.5966 -28.5966 -28.5893 -28.5893 -11.5143 -11.5143 -11.5030 -11.5030 -11.4827 -11.4827 -11.4806 -11.4806 -11.4657 -11.4657 -11.4576 -11.4576 -11.4505 -11.4505 -11.4448 -11.4448 -11.4289 -11.4289 -11.3425 -11.3425 -10.4746 -10.4746 -10.4515 -10.4515 -10.4236 -10.4236 -10.4092 -10.4092 -10.3841 -10.3841 -10.3787 -10.3787 -10.3621 -10.3621 -10.3491 -10.3491 -10.3363 -10.3363 -10.3188 -10.3188 -10.3078 -10.3078 -10.2953 -10.2953 -10.2605 -10.2605 -10.2341 -10.2341 -10.2261 -10.2261 -10.2181 -10.2181 -10.1918 -10.1918 -10.1778 -10.1778 -10.1575 -10.1575 -10.1473 -10.1473 -1.6987 -1.6987 -1.4819 -1.4819 -0.2089 -0.2089 -0.0747 -0.0747 0.6426 0.6426 0.6552 0.6552 4.4100 4.4100 4.5200 4.5200 4.5940 4.5940 4.8184 4.8184 5.1310 5.1310 5.3401 5.3401 5.5488 5.5488 5.7507 5.7507 5.8365 5.8365 5.9540 5.9540 6.1068 6.1068 6.2069 6.2069 6.3929 6.3929 6.6051 6.6051 6.6675 6.6675 6.7251 6.7251 6.8841 6.8841 7.0195 7.0195 7.8801 7.8801 8.0957 8.0957 8.2212 8.2212 8.4361 8.4361 8.5029 8.5029 8.5824 8.5824 8.6188 8.6188 8.6613 8.6613 8.7681 8.7681 8.8733 8.8733 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 0.6728 0.6728 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431 0.5657 ( 15048 PWs) bands (ev): -28.6312 -28.6312 -28.6245 -28.6245 -28.6243 -28.6243 -28.6192 -28.6192 -28.6163 -28.6163 -28.6099 -28.6099 -28.6066 -28.6066 -28.6048 -28.6048 -28.5921 -28.5921 -28.5888 -28.5888 -11.5227 -11.5227 -11.5100 -11.5100 -11.4819 -11.4819 -11.4770 -11.4770 -11.4729 -11.4729 -11.4527 -11.4527 -11.4330 -11.4330 -11.4224 -11.4224 -11.4107 -11.4107 -11.3855 -11.3855 -10.4651 -10.4651 -10.4548 -10.4548 -10.4269 -10.4269 -10.4112 -10.4112 -10.3869 -10.3869 -10.3806 -10.3806 -10.3571 -10.3571 -10.3402 -10.3402 -10.3193 -10.3193 -10.3150 -10.3150 -10.2973 -10.2973 -10.2852 -10.2852 -10.2669 -10.2669 -10.2555 -10.2555 -10.2348 -10.2348 -10.2275 -10.2275 -10.2000 -10.2000 -10.1896 -10.1896 -10.1528 -10.1528 -10.1436 -10.1436 -1.5673 -1.5673 -1.4932 -1.4932 -0.1724 -0.1724 -0.1348 -0.1348 0.5242 0.5242 0.5481 0.5481 4.2685 4.2685 4.3802 4.3802 4.7711 4.7711 4.8354 4.8354 5.0480 5.0480 5.4744 5.4744 5.7267 5.7267 5.7411 5.7411 5.7917 5.7917 6.0966 6.0966 6.1529 6.1529 6.2360 6.2360 6.3900 6.3900 6.4992 6.4992 6.6673 6.6673 6.9359 6.9359 7.3254 7.3254 7.4826 7.4826 7.9185 7.9185 7.9874 7.9874 8.0952 8.0952 8.1745 8.1745 8.2693 8.2693 8.3550 8.3550 8.5191 8.5191 8.5566 8.5566 8.5907 8.5907 8.7683 8.7683 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 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2431 0.9899 ( 15018 PWs) bands (ev): -28.6280 -28.6280 -28.6261 -28.6261 -28.6251 -28.6251 -28.6199 -28.6199 -28.6152 -28.6152 -28.6112 -28.6112 -28.6076 -28.6076 -28.6048 -28.6048 -28.5905 -28.5905 -28.5893 -28.5893 -11.5231 -11.5231 -11.5138 -11.5138 -11.4777 -11.4777 -11.4741 -11.4741 -11.4681 -11.4681 -11.4530 -11.4530 -11.4328 -11.4328 -11.4183 -11.4183 -11.4057 -11.4057 -11.4018 -11.4018 -10.4627 -10.4627 -10.4530 -10.4530 -10.4212 -10.4212 -10.4076 -10.4076 -10.3859 -10.3859 -10.3844 -10.3844 -10.3572 -10.3572 -10.3437 -10.3437 -10.3204 -10.3204 -10.3078 -10.3078 -10.2949 -10.2949 -10.2838 -10.2838 -10.2762 -10.2762 -10.2663 -10.2663 -10.2366 -10.2366 -10.2281 -10.2281 -10.1987 -10.1987 -10.1923 -10.1923 -10.1506 -10.1506 -10.1404 -10.1404 -1.5219 -1.5219 -1.4981 -1.4981 -0.1552 -0.1552 -0.1517 -0.1517 0.4840 0.4840 0.4983 0.4983 4.3312 4.3312 4.3963 4.3963 4.7209 4.7209 4.7575 4.7575 5.1777 5.1777 5.2464 5.2464 5.7726 5.7726 5.7856 5.7856 5.8159 5.8159 6.0455 6.0455 6.2099 6.2099 6.2571 6.2571 6.4139 6.4139 6.6038 6.6038 6.8678 6.8678 7.0245 7.0245 7.5469 7.5469 7.6129 7.6129 7.6971 7.6971 7.9424 7.9424 8.0027 8.0027 8.0851 8.0851 8.1538 8.1538 8.3120 8.3120 8.4873 8.4873 8.4958 8.4958 8.5942 8.5942 8.6515 8.6515 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 0.8720 0.8720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431-0.2828 ( 15054 PWs) bands (ev): -28.6370 -28.6370 -28.6229 -28.6229 -28.6207 -28.6207 -28.6192 -28.6192 -28.6155 -28.6155 -28.6073 -28.6073 -28.6063 -28.6063 -28.6047 -28.6047 -28.5975 -28.5975 -28.5869 -28.5869 -11.5240 -11.5240 -11.4971 -11.4971 -11.4904 -11.4904 -11.4813 -11.4813 -11.4770 -11.4770 -11.4581 -11.4581 -11.4377 -11.4377 -11.4291 -11.4291 -11.4171 -11.4171 -11.3580 -11.3580 -10.4765 -10.4765 -10.4701 -10.4701 -10.4248 -10.4248 -10.4121 -10.4121 -10.3820 -10.3820 -10.3704 -10.3704 -10.3587 -10.3587 -10.3401 -10.3401 -10.3279 -10.3279 -10.3177 -10.3177 -10.3051 -10.3051 -10.2832 -10.2832 -10.2624 -10.2624 -10.2347 -10.2347 -10.2307 -10.2307 -10.2157 -10.2157 -10.2039 -10.2039 -10.1828 -10.1828 -10.1602 -10.1602 -10.1473 -10.1473 -1.6865 -1.6865 -1.4734 -1.4734 -0.2288 -0.2288 -0.0786 -0.0786 0.6412 0.6412 0.6665 0.6665 4.3001 4.3001 4.4544 4.4544 4.7827 4.7827 4.8229 4.8229 5.0810 5.0810 5.4594 5.4594 5.4763 5.4763 5.6931 5.6931 5.8932 5.8932 5.9452 5.9452 6.1238 6.1238 6.1798 6.1798 6.3214 6.3214 6.3919 6.3919 6.5793 6.5793 6.7270 6.7270 6.8776 6.8776 7.2364 7.2364 7.9520 7.9520 8.2291 8.2291 8.2936 8.2936 8.3435 8.3435 8.4782 8.4782 8.5332 8.5332 8.7154 8.7154 8.7712 8.7712 8.8805 8.8805 9.0551 9.0551 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 0.7684 0.7684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2431 0.1414 ( 15052 PWs) bands (ev): -28.6386 -28.6386 -28.6236 -28.6236 -28.6197 -28.6197 -28.6163 -28.6163 -28.6152 -28.6152 -28.6068 -28.6068 -28.6064 -28.6064 -28.6046 -28.6046 -28.6004 -28.6004 -28.5861 -28.5861 -11.5253 -11.5253 -11.4936 -11.4936 -11.4915 -11.4915 -11.4795 -11.4795 -11.4751 -11.4751 -11.4591 -11.4591 -11.4456 -11.4456 -11.4379 -11.4379 -11.4123 -11.4123 -11.3502 -11.3502 -10.4810 -10.4810 -10.4773 -10.4773 -10.4209 -10.4209 -10.4090 -10.4090 -10.3767 -10.3767 -10.3739 -10.3739 -10.3597 -10.3597 -10.3395 -10.3395 -10.3282 -10.3282 -10.3212 -10.3212 -10.3040 -10.3040 -10.2810 -10.2810 -10.2690 -10.2690 -10.2315 -10.2315 -10.2279 -10.2279 -10.2104 -10.2104 -10.2019 -10.2019 -10.1827 -10.1827 -10.1635 -10.1635 -10.1457 -10.1457 -1.7268 -1.7268 -1.4662 -1.4662 -0.2492 -0.2492 -0.0578 -0.0578 0.6867 0.6867 0.7042 0.7042 4.3667 4.3667 4.5523 4.5523 4.7184 4.7184 4.8517 4.8517 5.0190 5.0190 5.3317 5.3317 5.4700 5.4700 5.6794 5.6794 5.7916 5.7916 5.8734 5.8734 6.1453 6.1453 6.1857 6.1857 6.3775 6.3775 6.4252 6.4252 6.5211 6.5211 6.6517 6.6517 6.7340 6.7340 7.1628 7.1628 8.1217 8.1217 8.2135 8.2135 8.2305 8.2305 8.3602 8.3602 8.5635 8.5635 8.7520 8.7520 8.8063 8.8063 8.9619 8.9619 9.0524 9.0524 9.1301 9.1301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4570-0.0000 ( 15026 PWs) bands (ev): -28.6357 -28.6357 -28.6206 -28.6206 -28.6197 -28.6197 -28.6193 -28.6193 -28.6184 -28.6184 -28.6121 -28.6121 -28.6072 -28.6072 -28.6023 -28.6023 -28.5915 -28.5915 -28.5909 -28.5909 -11.5197 -11.5197 -11.5096 -11.5096 -11.4853 -11.4853 -11.4709 -11.4709 -11.4587 -11.4587 -11.4502 -11.4502 -11.4428 -11.4428 -11.4372 -11.4372 -11.4303 -11.4303 -11.3646 -11.3646 -10.4671 -10.4671 -10.4467 -10.4467 -10.4183 -10.4183 -10.3998 -10.3998 -10.3918 -10.3918 -10.3785 -10.3785 -10.3741 -10.3741 -10.3514 -10.3514 -10.3258 -10.3258 -10.3155 -10.3155 -10.2999 -10.2999 -10.2913 -10.2913 -10.2658 -10.2658 -10.2495 -10.2495 -10.2331 -10.2331 -10.2121 -10.2121 -10.1992 -10.1992 -10.1935 -10.1935 -10.1562 -10.1562 -10.1394 -10.1394 -1.5860 -1.5860 -1.4897 -1.4897 -0.1813 -0.1813 -0.1110 -0.1110 0.5347 0.5347 0.5386 0.5386 4.3873 4.3873 4.5322 4.5322 4.6715 4.6715 4.7640 4.7640 4.7808 4.7808 5.6131 5.6131 5.6993 5.6993 5.7307 5.7307 5.9338 5.9338 5.9648 5.9648 6.0672 6.0672 6.1973 6.1973 6.6308 6.6308 6.7039 6.7039 6.7473 6.7473 6.9578 6.9578 7.1672 7.1672 7.3545 7.3545 7.7510 7.7510 7.9711 7.9711 8.0888 8.0888 8.2599 8.2599 8.3625 8.3625 8.3740 8.3740 8.4364 8.4364 8.5286 8.5286 8.6041 8.6041 8.6273 8.6273 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4570 0.4242 ( 15039 PWs) bands (ev): -28.6311 -28.6311 -28.6274 -28.6274 -28.6254 -28.6254 -28.6174 -28.6174 -28.6158 -28.6158 -28.6085 -28.6085 -28.6062 -28.6062 -28.6024 -28.6024 -28.5954 -28.5954 -28.5883 -28.5883 -11.5210 -11.5210 -11.5018 -11.5018 -11.4907 -11.4907 -11.4808 -11.4808 -11.4765 -11.4765 -11.4572 -11.4572 -11.4487 -11.4487 -11.4083 -11.4083 -11.3990 -11.3990 -11.3852 -11.3852 -10.4687 -10.4687 -10.4507 -10.4507 -10.4411 -10.4411 -10.4116 -10.4116 -10.3899 -10.3899 -10.3731 -10.3731 -10.3623 -10.3623 -10.3477 -10.3477 -10.3238 -10.3238 -10.3076 -10.3076 -10.2962 -10.2962 -10.2735 -10.2735 -10.2639 -10.2639 -10.2503 -10.2503 -10.2332 -10.2332 -10.2204 -10.2204 -10.2022 -10.2022 -10.1817 -10.1817 -10.1623 -10.1623 -10.1482 -10.1482 -1.5869 -1.5869 -1.5281 -1.5281 -0.1751 -0.1751 -0.1339 -0.1339 0.5893 0.5893 0.6094 0.6094 4.2122 4.2122 4.4341 4.4341 4.5213 4.5213 4.9891 4.9891 5.3115 5.3115 5.4781 5.4781 5.6916 5.6916 5.7404 5.7404 5.8029 5.8029 6.0430 6.0430 6.0871 6.0871 6.1796 6.1796 6.2660 6.2660 6.5171 6.5171 6.6138 6.6138 6.6640 6.6640 7.1838 7.1838 7.5037 7.5037 7.7646 7.7646 8.0249 8.0249 8.2209 8.2209 8.2788 8.2788 8.4104 8.4104 8.4434 8.4434 8.4802 8.4802 8.6247 8.6247 8.6462 8.6462 8.8819 8.8819 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4570-0.8485 ( 15010 PWs) bands (ev): -28.6320 -28.6320 -28.6286 -28.6286 -28.6234 -28.6234 -28.6174 -28.6174 -28.6149 -28.6149 -28.6069 -28.6069 -28.6059 -28.6059 -28.6027 -28.6027 -28.6006 -28.6006 -28.5854 -28.5854 -11.5266 -11.5266 -11.4964 -11.4964 -11.4905 -11.4905 -11.4881 -11.4881 -11.4778 -11.4778 -11.4580 -11.4580 -11.4327 -11.4327 -11.4274 -11.4274 -11.3919 -11.3919 -11.3796 -11.3796 -10.4813 -10.4813 -10.4717 -10.4717 -10.4274 -10.4274 -10.4113 -10.4113 -10.3844 -10.3844 -10.3684 -10.3684 -10.3594 -10.3594 -10.3419 -10.3419 -10.3167 -10.3167 -10.3098 -10.3098 -10.3052 -10.3052 -10.2694 -10.2694 -10.2626 -10.2626 -10.2511 -10.2511 -10.2287 -10.2287 -10.2151 -10.2151 -10.2027 -10.2027 -10.1917 -10.1917 -10.1613 -10.1613 -10.1474 -10.1474 -1.6732 -1.6732 -1.4724 -1.4724 -0.2365 -0.2365 -0.0842 -0.0842 0.6500 0.6500 0.6556 0.6556 4.2713 4.2713 4.4264 4.4264 4.7887 4.7887 4.7998 4.7998 5.1877 5.1877 5.3393 5.3393 5.6045 5.6045 5.7025 5.7025 5.8876 5.8876 5.9951 5.9951 6.0194 6.0194 6.2031 6.2031 6.2737 6.2737 6.3259 6.3259 6.5202 6.5202 6.7139 6.7139 6.9177 6.9177 7.5342 7.5342 7.7825 7.7825 8.2778 8.2778 8.2977 8.2977 8.3338 8.3338 8.3722 8.3722 8.5433 8.5433 8.6848 8.6848 8.9100 8.9100 8.9343 8.9343 9.1070 9.1071 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 0.1477 0.1477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.8939 ev ! total energy = -773.45093400 Ry Harris-Foulkes estimate = -773.45093400 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.40861697 Ry hartree contribution = 122.68912683 Ry xc contribution = -223.42307235 Ry ewald contribution = -494.30797686 Ry smearing contrib. (-TS) = -0.00039465 Ry convergence has been achieved in 13 iterations Writing output data file Sr5Ge3.save init_run : 12.58s CPU 12.81s WALL ( 1 calls) electrons : 416.66s CPU 419.31s WALL ( 1 calls) Called by init_run: wfcinit : 12.00s CPU 12.15s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 358.26s CPU 360.42s WALL ( 14 calls) sum_band : 55.69s CPU 56.13s WALL ( 14 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 14 calls) v_h : 0.03s CPU 0.03s WALL ( 14 calls) v_xc : 0.27s CPU 0.27s WALL ( 14 calls) newd : 2.09s CPU 2.13s WALL ( 14 calls) mix_rho : 0.23s CPU 0.22s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.40s WALL ( 522 calls) cegterg : 351.63s CPU 353.72s WALL ( 252 calls) Called by sum_band: sum_band:bec : 3.31s CPU 3.32s WALL ( 252 calls) addusdens : 0.99s CPU 1.01s WALL ( 14 calls) Called by *egterg: h_psi : 256.50s CPU 258.39s WALL ( 1180 calls) s_psi : 13.35s CPU 13.27s WALL ( 1180 calls) g_psi : 0.14s CPU 0.15s WALL ( 910 calls) cdiaghg : 70.51s CPU 70.70s WALL ( 1144 calls) cegterg:over : 8.74s CPU 8.84s WALL ( 910 calls) cegterg:upda : 5.84s CPU 5.86s WALL ( 910 calls) cegterg:last : 2.45s CPU 2.45s WALL ( 252 calls) cdiaghg:chol : 2.56s CPU 2.53s WALL ( 1144 calls) cdiaghg:inve : 2.08s CPU 2.07s WALL ( 1144 calls) cdiaghg:para : 5.40s CPU 5.60s WALL ( 2288 calls) Called by h_psi: h_psi:vloc : 233.65s CPU 235.50s WALL ( 1180 calls) h_psi:vnl : 22.50s CPU 22.60s WALL ( 1180 calls) add_vuspsi : 11.22s CPU 11.19s WALL ( 1180 calls) General routines calbec : 15.56s CPU 15.73s WALL ( 1432 calls) fft : 1.08s CPU 1.05s WALL ( 428 calls) ffts : 0.14s CPU 0.15s WALL ( 112 calls) fftw : 270.02s CPU 272.20s WALL ( 456064 calls) interpolate : 0.38s CPU 0.39s WALL ( 112 calls) Parallel routines fft_scatter : 176.72s CPU 177.22s WALL ( 456604 calls) PWSCF : 7m22.95s CPU 7m27.41s WALL This run was terminated on: 22:28:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=