Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:47 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 143 54 14 7566 1752 254 Max 145 55 15 7572 1785 259 Sum 10363 3901 1075 544969 126925 18559 bravais-lattice index = 14 lattice parameter (alat) = 18.6403 a.u. unit-cell volume = 3581.8292 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 214.00 number of Kohn-Sham states= 256 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 18.640257 celldm(2)= 1.000000 celldm(3)= 0.638585 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 0.638585 ) 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 1.565963 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3192924 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 9 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 0.3914907), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7829814), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3914907), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7829814), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3914907), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7829814), 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 = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 544969 G-vectors FFT dimensions: ( 125, 125, 80) Smooth grid: 126925 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 448, 256) NL pseudopotentials 2.32 Mb ( 224, 680) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.06 Mb ( 7567) G-vector shells 0.03 Mb ( 3635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.00 Mb ( 448, 1024) Each subspace H/S matrix 0.44 Mb ( 170, 170) Each matrix 5.31 Mb ( 680, 2, 256) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 213.94199, renormalised to 214.00000 Starting wfc are 472 randomized atomic wfcs total cpu time spent up to now is 20.6 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 58.3 secs total energy = -1560.92889737 Ry Harris-Foulkes estimate = -1561.56976211 Ry estimated scf accuracy < 1.00713081 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 5.3 total cpu time spent up to now is 90.6 secs total energy = -1560.36913485 Ry Harris-Foulkes estimate = -1562.03312730 Ry estimated scf accuracy < 5.19838273 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 5.8 total cpu time spent up to now is 123.9 secs total energy = -1560.91587540 Ry Harris-Foulkes estimate = -1561.70155683 Ry estimated scf accuracy < 4.10800053 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.7 total cpu time spent up to now is 150.2 secs total energy = -1561.27847621 Ry Harris-Foulkes estimate = -1561.37729429 Ry estimated scf accuracy < 0.32989509 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 169.9 secs total energy = -1561.32742632 Ry Harris-Foulkes estimate = -1561.33601393 Ry estimated scf accuracy < 0.02213095 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 8.3 total cpu time spent up to now is 205.7 secs total energy = -1561.33248583 Ry Harris-Foulkes estimate = -1561.33555671 Ry estimated scf accuracy < 0.00820760 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 4.0 total cpu time spent up to now is 229.5 secs total energy = -1561.33399154 Ry Harris-Foulkes estimate = -1561.33430741 Ry estimated scf accuracy < 0.00085453 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 251.0 secs total energy = -1561.33416184 Ry Harris-Foulkes estimate = -1561.33418774 Ry estimated scf accuracy < 0.00005956 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 4.0 total cpu time spent up to now is 274.7 secs total energy = -1561.33418168 Ry Harris-Foulkes estimate = -1561.33418621 Ry estimated scf accuracy < 0.00000986 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 296.3 secs total energy = -1561.33418393 Ry Harris-Foulkes estimate = -1561.33418424 Ry estimated scf accuracy < 0.00000078 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 4.1 total cpu time spent up to now is 323.1 secs total energy = -1561.33418422 Ry Harris-Foulkes estimate = -1561.33418428 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 2.9 total cpu time spent up to now is 345.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15823 PWs) bands (ev): -31.2601 -31.2601 -31.2412 -31.2412 -31.2410 -31.2410 -31.2370 -31.2370 -31.2316 -31.2316 -31.2315 -31.2315 -31.1689 -31.1689 -31.1592 -31.1592 -31.1590 -31.1590 -31.1291 -31.1291 -31.1207 -31.1207 -31.1206 -31.1206 -31.0370 -31.0370 -31.0337 -31.0337 -12.2896 -12.2896 -12.2893 -12.2893 -12.2670 -12.2670 -12.2526 -12.2526 -12.2488 -12.2488 -12.2420 -12.2420 -12.2405 -12.2405 -12.2187 -12.2187 -12.2154 -12.2154 -12.1490 -12.1490 -12.1428 -12.1428 -12.1391 -12.1391 -12.0774 -12.0774 -12.0000 -12.0000 -10.9461 -10.9461 -10.9093 -10.9093 -10.9021 -10.9021 -10.8898 -10.8898 -10.8892 -10.8892 -10.8773 -10.8773 -10.8717 -10.8717 -10.8497 -10.8497 -10.8453 -10.8453 -10.8323 -10.8323 -10.8213 -10.8213 -10.8009 -10.8009 -10.7979 -10.7979 -10.7815 -10.7815 -10.7627 -10.7627 -10.7441 -10.7441 -10.7350 -10.7350 -10.7326 -10.7326 -10.7278 -10.7278 -10.7121 -10.7121 -10.6990 -10.6990 -10.6449 -10.6449 -10.6055 -10.6055 -10.5969 -10.5969 -10.5883 -10.5883 -10.5759 -10.5759 -10.5304 -10.5304 -10.5052 -10.5052 5.2541 5.2541 6.7992 6.7992 6.8384 6.8384 6.8401 6.8401 6.8693 6.8693 6.8942 6.8942 6.9783 6.9783 7.0311 7.0311 7.0407 7.0407 7.0700 7.0700 7.1923 7.1923 7.2328 7.2328 7.2926 7.2926 7.3667 7.3667 7.3715 7.3715 7.4072 7.4072 7.5035 7.5035 7.5182 7.5182 7.8879 7.8879 7.8939 7.8939 7.9097 7.9097 7.9790 7.9790 8.0641 8.0641 8.1062 8.1062 8.1358 8.1358 8.1558 8.1558 8.2798 8.2798 8.3181 8.3181 8.3185 8.3185 8.3908 8.3908 8.4441 8.4441 8.4715 8.4715 8.5371 8.5371 8.6703 8.6703 8.6800 8.6800 8.7213 8.7213 8.8151 8.8151 9.3384 9.3384 9.4485 9.4485 9.5698 9.5698 10.0546 10.0546 10.0587 10.0587 10.8175 10.8175 10.9511 10.9511 11.0191 11.0191 11.1331 11.1331 11.1339 11.1339 11.2471 11.2471 11.2508 11.2508 11.3372 11.3372 11.3818 11.3818 11.4401 11.4401 11.4946 11.4946 11.5669 11.5669 11.5695 11.5695 11.6402 11.6402 12.0195 12.0195 12.0431 12.0431 12.0830 12.0830 12.1298 12.1298 12.1568 12.1568 12.1632 12.1632 12.4092 12.4092 12.5264 12.5264 12.5882 12.5882 12.6366 12.6366 12.6711 12.6711 12.9487 12.9487 12.9700 12.9700 12.9928 12.9928 13.1252 13.1252 13.1466 13.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9207 0.9207 0.1746 0.1746 0.0010 0.0010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3915 ( 15870 PWs) bands (ev): -31.2566 -31.2566 -31.2402 -31.2402 -31.2398 -31.2398 -31.2396 -31.2396 -31.2330 -31.2330 -31.2328 -31.2328 -31.1631 -31.1631 -31.1536 -31.1536 -31.1535 -31.1535 -31.1350 -31.1350 -31.1264 -31.1264 -31.1263 -31.1263 -31.0366 -31.0366 -31.0343 -31.0343 -12.2845 -12.2845 -12.2841 -12.2841 -12.2610 -12.2610 -12.2571 -12.2571 -12.2553 -12.2553 -12.2286 -12.2286 -12.2265 -12.2265 -12.2232 -12.2232 -12.1967 -12.1967 -12.1566 -12.1566 -12.1542 -12.1542 -12.1516 -12.1516 -12.0763 -12.0763 -12.0180 -12.0180 -10.9314 -10.9314 -10.9099 -10.9099 -10.9027 -10.9027 -10.8833 -10.8833 -10.8757 -10.8757 -10.8654 -10.8654 -10.8642 -10.8642 -10.8446 -10.8446 -10.8382 -10.8382 -10.8310 -10.8310 -10.8161 -10.8161 -10.8077 -10.8077 -10.8002 -10.8002 -10.7763 -10.7763 -10.7658 -10.7658 -10.7654 -10.7654 -10.7540 -10.7540 -10.7321 -10.7321 -10.7297 -10.7297 -10.6871 -10.6871 -10.6844 -10.6844 -10.6377 -10.6377 -10.6088 -10.6088 -10.6007 -10.6007 -10.5903 -10.5903 -10.5881 -10.5881 -10.5464 -10.5464 -10.5445 -10.5445 5.5407 5.5407 6.7622 6.7622 6.8221 6.8221 6.8503 6.8503 6.8736 6.8736 6.8899 6.8899 7.0001 7.0001 7.0364 7.0364 7.0616 7.0616 7.0672 7.0672 7.2004 7.2004 7.3009 7.3009 7.3168 7.3168 7.3537 7.3537 7.3646 7.3646 7.4261 7.4261 7.5297 7.5297 7.5928 7.5928 7.8888 7.8888 7.9361 7.9361 7.9610 7.9610 8.0385 8.0385 8.0678 8.0678 8.1369 8.1369 8.1450 8.1450 8.1526 8.1526 8.2674 8.2674 8.2695 8.2695 8.2770 8.2770 8.3527 8.3527 8.4327 8.4327 8.4699 8.4699 8.4863 8.4863 8.6445 8.6445 8.6640 8.6640 8.6944 8.6944 9.0786 9.0786 9.1484 9.1484 9.3903 9.3903 9.4157 9.4157 9.7515 9.7515 10.0520 10.0520 10.2130 10.2130 10.3348 10.3348 11.0058 11.0058 11.1694 11.1694 11.1761 11.1761 11.2144 11.2144 11.2889 11.2889 11.2936 11.2936 11.3803 11.3803 11.5034 11.5034 11.5056 11.5056 11.5299 11.5299 11.5360 11.5360 11.5606 11.5606 11.8402 11.8402 11.9791 11.9791 12.1362 12.1362 12.1559 12.1559 12.2147 12.2147 12.2446 12.2446 12.5601 12.5601 12.5829 12.5829 12.5896 12.5896 12.7822 12.7822 12.8269 12.8269 12.9033 12.9033 13.0328 13.0328 13.0681 13.0681 13.1473 13.1473 13.1975 13.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0997 0.0997 0.0862 0.0862 0.0155 0.0155 0.0100 0.0100 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7830 ( 15840 PWs) bands (ev): -31.2483 -31.2483 -31.2483 -31.2483 -31.2363 -31.2363 -31.2363 -31.2363 -31.2361 -31.2361 -31.2361 -31.2361 -31.1491 -31.1491 -31.1491 -31.1491 -31.1401 -31.1401 -31.1401 -31.1401 -31.1400 -31.1400 -31.1400 -31.1400 -31.0356 -31.0356 -31.0356 -31.0356 -12.2710 -12.2710 -12.2710 -12.2710 -12.2709 -12.2709 -12.2709 -12.2709 -12.2428 -12.2428 -12.2428 -12.2428 -12.1918 -12.1918 -12.1918 -12.1918 -12.1911 -12.1911 -12.1911 -12.1911 -12.1635 -12.1635 -12.1635 -12.1635 -12.0565 -12.0565 -12.0565 -12.0565 -10.9173 -10.9173 -10.9173 -10.9173 -10.8726 -10.8726 -10.8726 -10.8726 -10.8643 -10.8643 -10.8643 -10.8643 -10.8587 -10.8587 -10.8587 -10.8587 -10.8267 -10.8267 -10.8267 -10.8267 -10.8266 -10.8266 -10.8266 -10.8266 -10.7895 -10.7895 -10.7895 -10.7895 -10.7603 -10.7603 -10.7603 -10.7603 -10.7396 -10.7396 -10.7396 -10.7396 -10.6948 -10.6948 -10.6948 -10.6948 -10.6481 -10.6481 -10.6481 -10.6481 -10.6401 -10.6401 -10.6401 -10.6401 -10.5842 -10.5842 -10.5842 -10.5842 -10.5713 -10.5713 -10.5713 -10.5713 6.2314 6.2314 6.2314 6.2314 6.8694 6.8694 6.8694 6.8694 6.8897 6.8897 6.8897 6.8897 7.0327 7.0327 7.0327 7.0327 7.1050 7.1050 7.1050 7.1050 7.1379 7.1379 7.1379 7.1379 7.3169 7.3169 7.3169 7.3169 7.5634 7.5634 7.5634 7.5634 7.6221 7.6221 7.6221 7.6221 7.9520 7.9520 7.9520 7.9520 8.0021 8.0021 8.0021 8.0021 8.1036 8.1036 8.1036 8.1036 8.1521 8.1521 8.1521 8.1521 8.2020 8.2020 8.2020 8.2020 8.3521 8.3521 8.3521 8.3521 8.4329 8.4329 8.4329 8.4329 8.5414 8.5414 8.5414 8.5414 8.6766 8.6766 8.6766 8.6766 9.0497 9.0497 9.0497 9.0497 9.4666 9.4666 9.4666 9.4666 9.5556 9.5556 9.5556 9.5556 10.0713 10.0713 10.0713 10.0713 11.0710 11.0710 11.0710 11.0710 11.0746 11.0746 11.0746 11.0746 11.1297 11.1297 11.1297 11.1297 11.3762 11.3762 11.3762 11.3762 11.4810 11.4810 11.4810 11.4810 11.5451 11.5451 11.5451 11.5451 11.8859 11.8859 11.8859 11.8859 12.2542 12.2542 12.2542 12.2542 12.2583 12.2583 12.2583 12.2583 12.6480 12.6480 12.6480 12.6480 12.7577 12.7577 12.7577 12.7577 12.7615 12.7615 12.7615 12.7615 13.2875 13.2875 13.2875 13.2875 13.6166 13.6167 13.6168 13.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.3655 0.3655 0.3655 0.3655 0.0051 0.0051 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15883 PWs) bands (ev): -31.2587 -31.2587 -31.2428 -31.2428 -31.2416 -31.2416 -31.2369 -31.2369 -31.2316 -31.2316 -31.2311 -31.2311 -31.1670 -31.1669 -31.1615 -31.1615 -31.1591 -31.1591 -31.1271 -31.1270 -31.1223 -31.1222 -31.1207 -31.1207 -31.0362 -31.0362 -31.0343 -31.0343 -12.2874 -12.2868 -12.2862 -12.2862 -12.2697 -12.2683 -12.2629 -12.2614 -12.2548 -12.2541 -12.2438 -12.2427 -12.2395 -12.2394 -12.2257 -12.2256 -12.2032 -12.2024 -12.1514 -12.1494 -12.1408 -12.1404 -12.1383 -12.1380 -12.0581 -12.0576 -12.0151 -12.0150 -10.9430 -10.9316 -10.9219 -10.9182 -10.9139 -10.9093 -10.9087 -10.8982 -10.8921 -10.8845 -10.8836 -10.8792 -10.8651 -10.8639 -10.8567 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10.8792 10.9012 10.9355 11.0359 11.0477 11.0524 11.0761 11.1074 11.2164 11.2494 11.3333 11.3817 11.4140 11.4608 11.5106 11.5157 11.5554 11.5830 11.6197 11.6626 11.6944 11.7239 11.7341 11.7719 11.8326 11.8458 11.8767 11.9455 11.9644 11.9786 12.0100 12.0254 12.0603 12.0812 12.1893 12.2057 12.3511 12.3814 12.3897 12.3952 12.4686 12.4851 12.8170 12.8419 12.8779 12.8810 13.0315 13.0373 13.0485 13.1225 13.1743 13.1800 13.2143 13.2597 13.2715 13.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9875 0.7172 0.0612 0.0428 0.0024 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3915 ( 15856 PWs) bands (ev): -31.2554 -31.2554 -31.2410 -31.2410 -31.2401 -31.2401 -31.2400 -31.2400 -31.2330 -31.2330 -31.2326 -31.2326 -31.1614 -31.1613 -31.1561 -31.1560 -31.1535 -31.1535 -31.1328 -31.1327 -31.1280 -31.1279 -31.1264 -31.1263 -31.0361 -31.0361 -31.0347 -31.0347 -12.2846 -12.2843 -12.2829 -12.2826 -12.2668 -12.2664 -12.2609 -12.2604 -12.2596 -12.2594 -12.2287 -12.2280 -12.2258 -12.2245 -12.2137 -12.2131 -12.2055 -12.2053 -12.1538 -12.1533 -12.1528 -12.1523 -12.1467 -12.1460 -12.0641 -12.0640 -12.0307 -12.0306 -10.9324 -10.9284 -10.9229 -10.9227 -10.9104 -10.9076 -10.8937 -10.8907 -10.8756 -10.8744 -10.8674 -10.8640 -10.8570 -10.8552 -10.8508 -10.8467 -10.8455 -10.8424 -10.8332 -10.8325 -10.8194 -10.8139 -10.8020 -10.7974 -10.7952 -10.7946 -10.7893 -10.7880 -10.7607 -10.7573 -10.7473 -10.7472 -10.7411 -10.7367 -10.7285 -10.7199 -10.7073 -10.7045 -10.7022 -10.6982 -10.6810 -10.6778 -10.6380 -10.6376 -10.6200 -10.6164 -10.6120 -10.6079 -10.5985 -10.5976 -10.5875 -10.5846 -10.5635 -10.5617 -10.5384 -10.5375 5.8233 5.8251 6.4899 6.4905 6.7642 6.7905 6.8344 6.8448 6.9194 6.9212 6.9378 6.9644 6.9955 6.9985 7.0140 7.0211 7.0538 7.0712 7.0878 7.1300 7.1348 7.1533 7.1832 7.2074 7.2352 7.2353 7.2675 7.2795 7.3153 7.3227 7.4105 7.4165 7.4724 7.4866 7.6837 7.6912 7.8899 7.9059 7.9214 7.9414 7.9618 7.9878 8.0022 8.0275 8.0525 8.0923 8.1112 8.1341 8.1388 8.1659 8.1738 8.1923 8.2029 8.2231 8.2377 8.2660 8.2703 8.2901 8.3322 8.3418 8.3878 8.3944 8.4158 8.4439 8.4777 8.4883 8.5161 8.5281 8.5741 8.5995 8.6724 8.6884 9.0363 9.0635 9.4824 9.4852 9.6328 9.6417 9.6871 9.7048 9.8392 9.9162 10.0516 10.0789 10.2469 10.2631 10.3286 10.3665 10.7678 10.7942 10.8660 10.8769 11.0158 11.0593 11.1715 11.1848 11.2715 11.2919 11.3957 11.4314 11.4346 11.4617 11.5164 11.5283 11.5522 11.5869 11.5974 11.5994 11.6500 11.6646 11.7075 11.7109 11.7871 11.8168 11.9191 11.9572 12.0394 12.0632 12.1081 12.1274 12.1832 12.1994 12.2896 12.2969 12.3667 12.3969 12.4323 12.4331 12.5118 12.5300 12.7894 12.8083 12.8386 12.8684 13.0851 13.0945 13.1253 13.1422 13.1806 13.1989 13.2703 13.3068 13.3313 13.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9565 0.9455 0.7034 0.0407 0.0174 0.0031 0.0002 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 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 0.3849-0.7830 ( 15872 PWs) bands (ev): -31.2477 -31.2477 -31.2477 -31.2477 -31.2369 -31.2369 -31.2369 -31.2369 -31.2362 -31.2362 -31.2362 -31.2362 -31.1486 -31.1486 -31.1486 -31.1486 -31.1406 -31.1406 -31.1406 -31.1406 -31.1400 -31.1400 -31.1400 -31.1400 -31.0355 -31.0355 -31.0355 -31.0355 -12.2769 -12.2769 -12.2763 -12.2763 -12.2725 -12.2725 -12.2721 -12.2721 -12.2385 -12.2385 -12.2367 -12.2367 -12.1969 -12.1969 -12.1964 -12.1964 -12.1897 -12.1897 -12.1894 -12.1894 -12.1551 -12.1551 -12.1543 -12.1543 -12.0600 -12.0600 -12.0599 -12.0599 -10.9284 -10.9284 -10.9277 -10.9277 -10.8826 -10.8826 -10.8780 -10.8780 -10.8719 -10.8719 -10.8701 -10.8701 -10.8498 -10.8498 -10.8485 -10.8485 -10.8337 -10.8337 -10.8301 -10.8301 -10.8056 -10.8056 -10.8011 -10.8011 -10.7908 -10.7908 -10.7892 -10.7892 -10.7550 -10.7550 -10.7530 -10.7530 -10.7361 -10.7361 -10.7336 -10.7336 -10.6949 -10.6949 -10.6914 -10.6914 -10.6577 -10.6577 -10.6563 -10.6563 -10.6360 -10.6360 -10.6353 -10.6353 -10.5956 -10.5956 -10.5946 -10.5946 -10.5711 -10.5711 -10.5705 -10.5705 6.4105 6.4105 6.4149 6.4149 6.8112 6.8112 6.8364 6.8364 6.9130 6.9130 6.9389 6.9389 7.0188 7.0188 7.0205 7.0205 7.0999 7.0999 7.1128 7.1128 7.1565 7.1565 7.1742 7.1742 7.2548 7.2548 7.2809 7.2809 7.3469 7.3469 7.3786 7.3786 7.5397 7.5397 7.5514 7.5514 7.9212 7.9212 7.9345 7.9345 8.0064 8.0064 8.0066 8.0066 8.1158 8.1158 8.1161 8.1161 8.1737 8.1737 8.1971 8.1971 8.2381 8.2381 8.2455 8.2455 8.2900 8.2900 8.3014 8.3014 8.3937 8.3937 8.3993 8.3993 8.4925 8.4925 8.5015 8.5015 8.6300 8.6300 8.6353 8.6353 8.9853 8.9853 9.0039 9.0039 9.4371 9.4371 9.4922 9.4922 9.7561 9.7561 9.7754 9.7754 10.3583 10.3583 10.3677 10.3677 10.8683 10.8683 10.8918 10.8918 10.9427 10.9427 10.9778 10.9778 11.2390 11.2390 11.2511 11.2511 11.4368 11.4368 11.4755 11.4755 11.4925 11.4925 11.5558 11.5558 11.6104 11.6104 11.6122 11.6122 11.8632 11.8632 11.8980 11.8980 12.1604 12.1604 12.1828 12.1828 12.2858 12.2858 12.2994 12.2994 12.5092 12.5092 12.5181 12.5181 12.6792 12.6792 12.6861 12.6861 12.8960 12.8960 12.8992 12.8992 13.2026 13.2026 13.2160 13.2160 13.3431 13.3431 13.3547 13.3547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9365 0.9365 0.4630 0.4630 0.1981 0.1981 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 15861 PWs) bands (ev): -31.2579 -31.2579 -31.2429 -31.2429 -31.2427 -31.2427 -31.2369 -31.2369 -31.2312 -31.2312 -31.2311 -31.2311 -31.1643 -31.1643 -31.1643 -31.1642 -31.1592 -31.1592 -31.1246 -31.1246 -31.1246 -31.1244 -31.1207 -31.1207 -31.0352 -31.0352 -31.0352 -31.0352 -12.2859 -12.2859 -12.2857 -12.2832 -12.2700 -12.2700 -12.2641 -12.2641 -12.2598 -12.2598 -12.2435 -12.2435 -12.2350 -12.2334 -12.2313 -12.2313 -12.2005 -12.2005 -12.1528 -12.1476 -12.1476 -12.1461 -12.1291 -12.1291 -12.0371 -12.0371 -12.0352 -12.0345 -10.9390 -10.9390 -10.9193 -10.9193 -10.9100 -10.9077 -10.9063 -10.9063 -10.8945 -10.8945 -10.8828 -10.8828 -10.8654 -10.8635 -10.8607 -10.8607 -10.8467 -10.8435 -10.8435 -10.8409 -10.8265 -10.8265 -10.7984 -10.7844 -10.7844 -10.7811 -10.7671 -10.7671 -10.7648 -10.7539 -10.7476 -10.7310 -10.7293 -10.7293 -10.7284 -10.7284 -10.7127 -10.7060 -10.7060 -10.6936 -10.6703 -10.6703 -10.6419 -10.6419 -10.6375 -10.6175 -10.6162 -10.6162 -10.6010 -10.6010 -10.5698 -10.5698 -10.5370 -10.5347 -10.5165 -10.5165 6.0894 6.0987 6.1027 6.1027 6.1101 6.1101 6.8665 6.8665 6.9240 6.9552 6.9607 6.9607 7.0097 7.0097 7.0300 7.0685 7.0685 7.0699 7.0939 7.1161 7.1197 7.1197 7.1700 7.1700 7.1980 7.1980 7.2591 7.2700 7.2700 7.3426 7.5184 7.5184 7.5473 7.5550 7.6655 7.6655 7.8778 7.9245 7.9245 7.9377 7.9880 7.9880 8.0320 8.0320 8.0695 8.0725 8.0725 8.0971 8.1016 8.1503 8.1503 8.1522 8.2080 8.2157 8.2157 8.2840 8.2869 8.2869 8.3357 8.3357 8.4027 8.4027 8.4090 8.4437 8.4816 8.4816 8.4958 8.5052 8.5337 8.5337 8.6259 8.6259 9.5336 9.5596 9.6296 9.6296 9.6794 9.6794 10.0932 10.1074 10.1074 10.2534 10.2534 10.3177 10.3975 10.6560 10.6560 10.7210 10.7529 10.7529 10.8565 10.9425 10.9425 10.9973 11.0373 11.0373 11.3371 11.3371 11.4004 11.4309 11.4353 11.4353 11.5820 11.5820 11.6220 11.6604 11.6908 11.6908 11.7289 11.7289 11.7744 11.7854 11.7854 11.7944 11.8615 11.8615 11.9269 11.9516 11.9516 12.0178 12.0178 12.0223 12.1861 12.1942 12.2111 12.2111 12.3210 12.3210 12.4970 12.4970 12.8306 12.8306 12.8905 12.9332 13.0735 13.0735 13.0978 13.1429 13.1568 13.1568 13.2294 13.2294 13.3322 13.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9581 0.9429 0.9429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3915 ( 15888 PWs) bands (ev): -31.2548 -31.2548 -31.2411 -31.2411 -31.2409 -31.2409 -31.2400 -31.2400 -31.2328 -31.2328 -31.2327 -31.2327 -31.1589 -31.1589 -31.1589 -31.1587 -31.1536 -31.1536 -31.1302 -31.1302 -31.1302 -31.1301 -31.1264 -31.1264 -31.0354 -31.0354 -31.0354 -31.0354 -12.2841 -12.2841 -12.2831 -12.2824 -12.2677 -12.2677 -12.2647 -12.2644 -12.2599 -12.2599 -12.2267 -12.2267 -12.2208 -12.2187 -12.2166 -12.2166 -12.2100 -12.2100 -12.1532 -12.1508 -12.1508 -12.1487 -12.1445 -12.1445 -12.0486 -12.0486 -12.0466 -12.0466 -10.9342 -10.9342 -10.9263 -10.9263 -10.9065 -10.9065 -10.8896 -10.8892 -10.8803 -10.8803 -10.8671 -10.8651 -10.8606 -10.8606 -10.8563 -10.8563 -10.8380 -10.8380 -10.8346 -10.8308 -10.8219 -10.8219 -10.8090 -10.8038 -10.8038 -10.7926 -10.7684 -10.7561 -10.7561 -10.7541 -10.7356 -10.7345 -10.7345 -10.7328 -10.7268 -10.7268 -10.7094 -10.6978 -10.6978 -10.6945 -10.6838 -10.6838 -10.6394 -10.6394 -10.6232 -10.6198 -10.6153 -10.6153 -10.5982 -10.5982 -10.5924 -10.5924 -10.5690 -10.5600 -10.5376 -10.5376 6.2928 6.3066 6.3106 6.3106 6.3188 6.3188 6.8698 6.8698 6.9163 6.9464 6.9464 6.9590 6.9970 6.9970 7.0094 7.0341 7.0651 7.0651 7.1326 7.1383 7.1391 7.1391 7.1767 7.1767 7.2149 7.2149 7.2450 7.2666 7.2666 7.3647 7.4400 7.4400 7.5163 7.5965 7.6302 7.6302 7.8682 7.8878 7.9370 7.9370 7.9844 7.9844 8.0503 8.0503 8.0659 8.0677 8.1107 8.1107 8.1479 8.1620 8.1728 8.1728 8.1843 8.2350 8.2438 8.2438 8.2896 8.2896 8.3255 8.3255 8.3438 8.3843 8.3843 8.4395 8.4707 8.4707 8.5146 8.5146 8.5272 8.5539 8.5736 8.5736 9.4118 9.4185 9.4507 9.4507 9.5397 9.5397 9.8318 9.9072 9.9946 9.9946 10.1609 10.1609 10.2703 10.2703 10.3297 10.3485 10.3485 10.3941 10.9650 10.9650 10.9730 11.0447 11.1178 11.1178 11.4115 11.4230 11.4230 11.4269 11.5160 11.5160 11.5521 11.5571 11.5571 11.6026 11.6026 11.6623 11.6890 11.6890 11.7303 11.7599 11.7636 11.7636 12.0034 12.0034 12.0279 12.0279 12.0670 12.1180 12.1222 12.1222 12.2594 12.2594 12.2657 12.3089 12.3089 12.3237 12.5330 12.5330 12.8114 12.8114 12.8733 12.8740 13.1579 13.1579 13.1757 13.2141 13.2150 13.2150 13.3207 13.3257 13.3264 13.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9761 0.9761 0.9684 0.0421 0.0421 0.0031 0.0021 0.0021 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 0.0000 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 0.5774-0.7830 ( 15948 PWs) bands (ev): -31.2474 -31.2474 -31.2474 -31.2474 -31.2373 -31.2373 -31.2371 -31.2371 -31.2364 -31.2364 -31.2362 -31.2362 -31.1483 -31.1483 -31.1483 -31.1483 -31.1410 -31.1410 -31.1409 -31.1409 -31.1401 -31.1401 -31.1400 -31.1400 -31.0355 -31.0355 -31.0355 -31.0355 -12.2793 -12.2793 -12.2777 -12.2777 -12.2739 -12.2739 -12.2725 -12.2725 -12.2373 -12.2373 -12.2343 -12.2343 -12.2040 -12.2040 -12.1982 -12.1982 -12.1866 -12.1866 -12.1839 -12.1839 -12.1523 -12.1523 -12.1513 -12.1513 -12.0625 -12.0625 -12.0611 -12.0611 -10.9337 -10.9337 -10.9300 -10.9300 -10.8873 -10.8873 -10.8789 -10.8789 -10.8770 -10.8770 -10.8685 -10.8685 -10.8581 -10.8581 -10.8518 -10.8518 -10.8261 -10.8261 -10.8182 -10.8182 -10.8004 -10.8004 -10.8001 -10.8001 -10.7917 -10.7917 -10.7757 -10.7757 -10.7597 -10.7597 -10.7452 -10.7452 -10.7409 -10.7409 -10.7268 -10.7268 -10.6996 -10.6996 -10.6828 -10.6828 -10.6696 -10.6696 -10.6542 -10.6542 -10.6380 -10.6380 -10.6304 -10.6304 -10.6094 -10.6094 -10.5871 -10.5871 -10.5825 -10.5825 -10.5651 -10.5651 6.5810 6.5810 6.6144 6.6144 6.7191 6.7191 6.7378 6.7378 6.8708 6.8708 6.9517 6.9517 6.9979 6.9979 7.0468 7.0468 7.0591 7.0591 7.1070 7.1070 7.1857 7.1857 7.2054 7.2054 7.2462 7.2462 7.2849 7.2849 7.3046 7.3046 7.3511 7.3511 7.4123 7.4123 7.4560 7.4560 7.8485 7.8485 7.9344 7.9344 8.0268 8.0268 8.0347 8.0347 8.0699 8.0699 8.1370 8.1370 8.1942 8.1942 8.1979 8.1979 8.2204 8.2204 8.2824 8.2824 8.3166 8.3166 8.3447 8.3447 8.3683 8.3683 8.3804 8.3804 8.4123 8.4123 8.5038 8.5038 8.5661 8.5661 8.6117 8.6117 8.9986 8.9986 9.0157 9.0157 9.4792 9.4792 9.5208 9.5208 9.7894 9.7894 9.8261 9.8261 10.6108 10.6108 10.6599 10.6599 10.7230 10.7230 10.7672 10.7672 10.8110 10.8110 10.8228 10.8228 11.2904 11.2904 11.3861 11.3861 11.4479 11.4479 11.5157 11.5157 11.5206 11.5206 11.5531 11.5531 11.6433 11.6433 11.7831 11.7831 11.8274 11.8274 11.8821 11.8821 11.9720 11.9720 12.0623 12.0623 12.2986 12.2986 12.4018 12.4018 12.4440 12.4440 12.4743 12.4743 12.7465 12.7465 12.7992 12.7992 12.8272 12.8272 12.8434 12.8434 13.0835 13.0835 13.1454 13.1454 13.4147 13.4147 13.4253 13.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.8670 0.8670 0.0430 0.0430 0.0304 0.0304 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4735 ev ! total energy = -1561.33418425 Ry Harris-Foulkes estimate = -1561.33418425 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.18169261 Ry hartree contribution = 233.32551507 Ry xc contribution = -392.76862079 Ry ewald contribution = -1147.70787182 Ry smearing contrib. (-TS) = -0.00151410 Ry convergence has been achieved in 12 iterations Writing output data file Y7Pt3.save init_run : 16.17s CPU 12.78s WALL ( 1 calls) electrons : 411.36s CPU 324.76s WALL ( 1 calls) Called by init_run: wfcinit : 13.48s CPU 11.03s WALL ( 1 calls) potinit : 0.44s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 313.89s CPU 271.75s WALL ( 13 calls) sum_band : 82.03s CPU 43.94s WALL ( 13 calls) v_of_rho : 1.31s CPU 0.68s WALL ( 13 calls) v_h : 0.12s CPU 0.06s WALL ( 13 calls) v_xc : 1.19s CPU 0.62s WALL ( 13 calls) newd : 13.06s CPU 7.64s WALL ( 13 calls) mix_rho : 0.95s CPU 0.48s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.38s WALL ( 243 calls) cegterg : 302.61s CPU 265.89s WALL ( 117 calls) Called by sum_band: sum_band:bec : 10.54s CPU 5.35s WALL ( 117 calls) addusdens : 6.35s CPU 4.09s WALL ( 13 calls) Called by *egterg: h_psi : 181.70s CPU 143.80s WALL ( 598 calls) s_psi : 23.04s CPU 23.11s WALL ( 598 calls) g_psi : 0.14s CPU 0.15s WALL ( 472 calls) cdiaghg : 79.08s CPU 79.40s WALL ( 580 calls) cegterg:over : 11.53s CPU 11.56s WALL ( 472 calls) cegterg:upda : 7.68s CPU 7.72s WALL ( 472 calls) cegterg:last : 3.12s CPU 3.10s WALL ( 117 calls) cdiaghg:chol : 4.03s CPU 4.04s WALL ( 580 calls) cdiaghg:inve : 3.30s CPU 3.35s WALL ( 580 calls) cdiaghg:para : 6.87s CPU 6.99s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 149.31s CPU 111.10s WALL ( 598 calls) h_psi:vnl : 31.90s CPU 32.34s WALL ( 598 calls) add_vuspsi : 16.31s CPU 16.79s WALL ( 598 calls) General routines calbec : 29.46s CPU 22.60s WALL ( 715 calls) fft : 2.89s CPU 1.48s WALL ( 397 calls) ffts : 0.23s CPU 0.13s WALL ( 104 calls) fftw : 180.90s CPU 125.60s WALL ( 401220 calls) interpolate : 0.78s CPU 0.40s WALL ( 104 calls) Parallel routines fft_scatter : 116.60s CPU 87.43s WALL ( 401721 calls) PWSCF : 7m17.91s CPU 5m55.70s WALL This run was terminated on: 6:50:42 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=