Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:24 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 47 34 9 3359 2085 291 Max 48 35 10 3368 2109 300 Sum 3407 2499 669 242061 151101 21207 bravais-lattice index = 14 lattice parameter (alat) = 12.9225 a.u. unit-cell volume = 3360.3975 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 48.0000 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)= 12.922482 celldm(2)= 1.000000 celldm(3)= 1.593236 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.211394 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.211394 0.977401 0.000000 ) a(3) = ( 0.000000 0.000000 1.593236 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.216282 -0.000000 ) b(2) = ( 0.000000 1.023122 -0.000000 ) b(3) = ( 0.000000 0.000000 0.627653 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Sn 14.00 118.71000 Sn( 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 =( 0.0000000 ) ( 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 ) ( -0.7966181 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7966181 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2092178), wk = 0.0740741 k( 3) = ( 0.0000000 0.3410406 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3410406 0.2092178), wk = 0.1481481 k( 5) = ( 0.3333333 0.0720940 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0720940 0.2092178), wk = 0.1481481 k( 7) = ( 0.3333333 0.4131346 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4131346 0.2092178), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2689465 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2689465 0.2092178), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 242061 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 151101 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.94 Mb ( 530, 240) NL pseudopotentials 2.20 Mb ( 265, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 1708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.76 Mb ( 530, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 3.98 Mb ( 544, 2, 240) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 199.94346, renormalised to 200.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 73.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 6.8 total cpu time spent up to now is 67.7 secs total energy = -2050.15004426 Ry Harris-Foulkes estimate = -2050.61411223 Ry estimated scf accuracy < 0.63423760 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 5.1 total cpu time spent up to now is 98.2 secs total energy = -2050.10802425 Ry Harris-Foulkes estimate = -2050.93793483 Ry estimated scf accuracy < 2.14471727 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 4.0 total cpu time spent up to now is 124.8 secs total energy = -2050.48062069 Ry Harris-Foulkes estimate = -2050.48587736 Ry estimated scf accuracy < 0.01316666 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-06, avg # of iterations = 9.9 total cpu time spent up to now is 168.0 secs total energy = -2050.48459779 Ry Harris-Foulkes estimate = -2050.48642533 Ry estimated scf accuracy < 0.00390061 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.6 total cpu time spent up to now is 189.1 secs total energy = -2050.48546181 Ry Harris-Foulkes estimate = -2050.48568339 Ry estimated scf accuracy < 0.00050843 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 209.9 secs total energy = -2050.48559132 Ry Harris-Foulkes estimate = -2050.48560263 Ry estimated scf accuracy < 0.00003105 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 233.5 secs total energy = -2050.48560032 Ry Harris-Foulkes estimate = -2050.48560158 Ry estimated scf accuracy < 0.00000351 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 254.7 secs total energy = -2050.48560113 Ry Harris-Foulkes estimate = -2050.48560144 Ry estimated scf accuracy < 0.00000077 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 275.5 secs total energy = -2050.48560130 Ry Harris-Foulkes estimate = -2050.48560136 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 295.9 secs total energy = -2050.48560134 Ry Harris-Foulkes estimate = -2050.48560135 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.9 total cpu time spent up to now is 316.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18867 PWs) bands (ev): -26.2235 -26.2235 -26.2011 -26.2011 -26.1976 -26.1976 -26.1910 -26.1910 -26.1909 -26.1909 -26.1754 -26.1754 -12.6888 -12.6888 -12.6865 -12.6865 -12.6855 -12.6855 -12.6822 -12.6822 -12.5903 -12.5903 -12.5851 -12.5851 -12.5846 -12.5846 -12.5800 -12.5800 -12.4881 -12.4881 -12.4877 -12.4877 -12.4673 -12.4673 -12.4670 -12.4670 -12.4545 -12.4545 -12.4522 -12.4522 -12.4391 -12.4391 -12.4365 -12.4365 -12.4187 -12.4187 -12.4186 -12.4186 -12.4128 -12.4128 -12.4123 -12.4123 -11.7127 -11.7127 -11.6998 -11.6998 -11.6893 -11.6893 -11.6786 -11.6786 -11.5947 -11.5947 -11.5906 -11.5906 -11.5901 -11.5901 -11.5861 -11.5861 -11.5642 -11.5642 -11.5515 -11.5515 -11.5508 -11.5508 -11.5384 -11.5384 -11.4688 -11.4688 -11.4660 -11.4660 -11.4501 -11.4501 -11.4499 -11.4499 -11.4394 -11.4394 -11.4388 -11.4388 -11.3997 -11.3997 -11.3974 -11.3974 -11.3754 -11.3754 -11.3731 -11.3731 -11.3706 -11.3706 -11.3679 -11.3679 -11.3524 -11.3524 -11.3520 -11.3520 -11.3452 -11.3452 -11.3447 -11.3447 -11.3289 -11.3289 -11.3286 -11.3286 -9.1790 -9.1790 -9.1485 -9.1485 -9.1299 -9.1299 -9.0726 -9.0726 -9.0692 -9.0692 -9.0038 -9.0038 -8.1857 -8.1857 -8.1170 -8.1170 -8.0933 -8.0933 -8.0341 -8.0341 -8.0096 -8.0096 -7.9812 -7.9812 -7.9738 -7.9738 -7.9623 -7.9623 -7.8710 -7.8710 -7.8605 -7.8605 -7.8348 -7.8348 -7.8048 -7.8048 -0.5245 -0.5245 -0.0878 -0.0878 1.5547 1.5547 2.3295 2.3295 2.4417 2.4417 2.4878 2.4878 2.9272 2.9272 3.1903 3.1903 3.9184 3.9184 4.0927 4.0927 5.6662 5.6662 6.2114 6.2114 6.5569 6.5569 6.6393 6.6393 6.7770 6.7770 7.0566 7.0566 7.1263 7.1263 7.4415 7.4415 7.5475 7.5475 7.5581 7.5581 7.8163 7.8163 8.1597 8.1597 8.4124 8.4124 8.5710 8.5710 9.1271 9.1271 9.1681 9.1681 9.6659 9.6659 10.1055 10.1055 10.3676 10.3676 10.3998 10.3998 10.6678 10.6678 10.7680 10.7680 10.9347 10.9347 11.0554 11.0554 11.2823 11.2823 11.3617 11.3617 11.7873 11.7873 11.8761 11.8761 11.9245 11.9245 12.3868 12.3868 12.4236 12.4236 12.4451 12.4451 12.5774 12.5774 12.6132 12.6132 12.6503 12.6503 12.6886 12.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2092 ( 18854 PWs) bands (ev): -26.2203 -26.2203 -26.2115 -26.2115 -26.1910 -26.1910 -26.1909 -26.1909 -26.1872 -26.1872 -26.1785 -26.1785 -12.6886 -12.6886 -12.6878 -12.6878 -12.6840 -12.6840 -12.6826 -12.6826 -12.5897 -12.5897 -12.5877 -12.5877 -12.5821 -12.5821 -12.5804 -12.5804 -12.4880 -12.4880 -12.4878 -12.4878 -12.4672 -12.4672 -12.4671 -12.4671 -12.4540 -12.4540 -12.4528 -12.4528 -12.4384 -12.4384 -12.4371 -12.4371 -12.4187 -12.4187 -12.4186 -12.4186 -12.4127 -12.4127 -12.4124 -12.4124 -11.7102 -11.7102 -11.7042 -11.7042 -11.6854 -11.6854 -11.6805 -11.6805 -11.5944 -11.5944 -11.5929 -11.5929 -11.5878 -11.5878 -11.5864 -11.5864 -11.5616 -11.5616 -11.5561 -11.5561 -11.5464 -11.5464 -11.5410 -11.5410 -11.4680 -11.4680 -11.4666 -11.4666 -11.4501 -11.4501 -11.4500 -11.4500 -11.4393 -11.4393 -11.4389 -11.4389 -11.3989 -11.3989 -11.3977 -11.3977 -11.3749 -11.3749 -11.3737 -11.3737 -11.3700 -11.3700 -11.3686 -11.3686 -11.3522 -11.3522 -11.3518 -11.3518 -11.3453 -11.3453 -11.3449 -11.3449 -11.3290 -11.3290 -11.3288 -11.3288 -9.1730 -9.1730 -9.1590 -9.1590 -9.1190 -9.1190 -9.0985 -9.0985 -9.0396 -9.0396 -9.0138 -9.0138 -8.1739 -8.1739 -8.1441 -8.1441 -8.0716 -8.0716 -8.0483 -8.0483 -7.9977 -7.9977 -7.9835 -7.9835 -7.9750 -7.9750 -7.9612 -7.9612 -7.8798 -7.8798 -7.8529 -7.8529 -7.8312 -7.8312 -7.8093 -7.8093 -0.4293 -0.4293 -0.2137 -0.2137 1.7152 1.7152 2.1088 2.1088 2.3687 2.3687 2.4479 2.4479 3.1260 3.1260 3.2138 3.2138 3.9768 3.9768 4.0594 4.0594 5.9738 5.9738 6.2947 6.2947 6.4997 6.4997 6.5304 6.5304 6.6537 6.6537 6.8848 6.8848 7.0967 7.0967 7.1214 7.1214 7.5587 7.5587 7.8474 7.8474 7.9612 7.9612 8.0406 8.0406 8.1234 8.1234 8.2380 8.2380 9.3261 9.3261 9.7007 9.7007 9.7622 9.7622 10.1101 10.1101 10.2362 10.2362 10.2866 10.2866 10.4677 10.4677 10.9101 10.9101 11.0939 11.0939 11.3044 11.3044 11.4143 11.4143 11.6313 11.6313 11.6442 11.6442 11.7305 11.7305 12.2346 12.2346 12.2454 12.2454 12.3337 12.3337 12.4662 12.4662 12.5489 12.5489 12.5785 12.5787 12.5975 12.5975 12.6800 12.6802 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 0.9643 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3410-0.0000 ( 18907 PWs) bands (ev): -26.2227 -26.2227 -26.2011 -26.2011 -26.1965 -26.1965 -26.1923 -26.1923 -26.1920 -26.1920 -26.1748 -26.1748 -12.6897 -12.6897 -12.6873 -12.6873 -12.6855 -12.6855 -12.6824 -12.6824 -12.5902 -12.5902 -12.5854 -12.5854 -12.5848 -12.5848 -12.5801 -12.5801 -12.4863 -12.4863 -12.4857 -12.4857 -12.4660 -12.4660 -12.4657 -12.4657 -12.4553 -12.4553 -12.4526 -12.4526 -12.4394 -12.4394 -12.4373 -12.4373 -12.4184 -12.4184 -12.4179 -12.4179 -12.4140 -12.4140 -12.4130 -12.4130 -11.7147 -11.7147 -11.7014 -11.7014 -11.6895 -11.6895 -11.6787 -11.6787 -11.5946 -11.5946 -11.5916 -11.5916 -11.5906 -11.5906 -11.5863 -11.5863 -11.5642 -11.5642 -11.5514 -11.5514 -11.5490 -11.5490 -11.5389 -11.5389 -11.4670 -11.4670 -11.4650 -11.4650 -11.4486 -11.4486 -11.4474 -11.4474 -11.4377 -11.4377 -11.4369 -11.4369 -11.3995 -11.3995 -11.3980 -11.3980 -11.3755 -11.3755 -11.3737 -11.3737 -11.3709 -11.3709 -11.3690 -11.3690 -11.3557 -11.3557 -11.3551 -11.3551 -11.3478 -11.3478 -11.3464 -11.3464 -11.3312 -11.3312 -11.3310 -11.3310 -9.1737 -9.1737 -9.1436 -9.1436 -9.1283 -9.1283 -9.0753 -9.0753 -9.0722 -9.0722 -9.0107 -9.0107 -8.1766 -8.1766 -8.1108 -8.1108 -8.0882 -8.0882 -8.0342 -8.0342 -8.0094 -8.0094 -7.9965 -7.9965 -7.9900 -7.9900 -7.9513 -7.9513 -7.8643 -7.8643 -7.8582 -7.8582 -7.8315 -7.8315 -7.8059 -7.8059 -0.3190 -0.3190 -0.0394 -0.0394 1.7118 1.7118 2.0224 2.0224 2.1249 2.1249 2.3948 2.3948 2.8301 2.8301 3.4338 3.4338 3.7666 3.7666 3.9386 3.9386 5.9170 5.9170 6.3811 6.3811 6.4160 6.4160 6.7189 6.7189 7.1193 7.1193 7.1807 7.1807 7.2627 7.2627 7.5332 7.5332 7.6259 7.6259 7.7221 7.7221 7.9085 7.9085 8.2829 8.2829 8.3688 8.3688 8.4490 8.4490 9.2019 9.2019 9.2929 9.2929 9.6230 9.6230 9.7361 9.7361 9.9524 9.9524 10.1009 10.1009 10.2551 10.2551 10.7049 10.7049 10.9019 10.9019 11.0247 11.0247 11.2404 11.2404 11.4094 11.4094 11.4479 11.4479 11.5239 11.5239 11.5699 11.5699 12.2050 12.2050 12.2475 12.2475 12.3745 12.3745 12.3982 12.3982 12.5418 12.5418 12.5953 12.5953 12.7480 12.7481 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3410 0.2092 ( 18874 PWs) bands (ev): -26.2195 -26.2195 -26.2109 -26.2109 -26.1922 -26.1922 -26.1921 -26.1921 -26.1865 -26.1865 -26.1780 -26.1780 -12.6894 -12.6894 -12.6885 -12.6885 -12.6842 -12.6842 -12.6829 -12.6829 -12.5897 -12.5897 -12.5879 -12.5879 -12.5823 -12.5823 -12.5805 -12.5805 -12.4863 -12.4863 -12.4857 -12.4857 -12.4660 -12.4660 -12.4658 -12.4658 -12.4547 -12.4547 -12.4533 -12.4533 -12.4389 -12.4389 -12.4378 -12.4378 -12.4184 -12.4184 -12.4179 -12.4179 -12.4140 -12.4140 -12.4131 -12.4131 -11.7121 -11.7121 -11.7058 -11.7058 -11.6857 -11.6857 -11.6807 -11.6807 -11.5944 -11.5944 -11.5933 -11.5933 -11.5886 -11.5886 -11.5868 -11.5868 -11.5615 -11.5615 -11.5557 -11.5557 -11.5454 -11.5454 -11.5410 -11.5410 -11.4665 -11.4665 -11.4653 -11.4653 -11.4485 -11.4485 -11.4475 -11.4475 -11.4377 -11.4377 -11.4369 -11.4369 -11.3990 -11.3990 -11.3982 -11.3982 -11.3752 -11.3752 -11.3742 -11.3742 -11.3706 -11.3706 -11.3695 -11.3695 -11.3555 -11.3555 -11.3549 -11.3549 -11.3475 -11.3475 -11.3468 -11.3468 -11.3313 -11.3313 -11.3312 -11.3312 -9.1679 -9.1679 -9.1542 -9.1542 -9.1179 -9.1179 -9.0991 -9.0991 -9.0445 -9.0445 -9.0202 -9.0202 -8.1649 -8.1649 -8.1359 -8.1359 -8.0702 -8.0702 -8.0496 -8.0496 -8.0041 -8.0041 -7.9986 -7.9986 -7.9754 -7.9754 -7.9534 -7.9534 -7.8768 -7.8768 -7.8515 -7.8515 -7.8283 -7.8283 -7.8082 -7.8082 -0.2497 -0.2497 -0.1090 -0.1090 1.7349 1.7349 1.9297 1.9297 2.1262 2.1262 2.2915 2.2915 3.0909 3.0909 3.3583 3.3583 3.8359 3.8359 3.9279 3.9279 5.9914 5.9914 6.1893 6.1893 6.5370 6.5370 6.8696 6.8696 6.9392 6.9392 7.1703 7.1703 7.3049 7.3049 7.3644 7.3644 7.5429 7.5429 7.7632 7.7632 8.0153 8.0153 8.1554 8.1554 8.3217 8.3217 8.5515 8.5515 8.9945 8.9945 9.2051 9.2051 9.3682 9.3682 9.6059 9.6059 10.2487 10.2487 10.4956 10.4956 10.5616 10.5616 10.6613 10.6613 10.7750 10.7750 10.9617 10.9617 11.3055 11.3055 11.4048 11.4048 11.6070 11.6070 11.6991 11.6991 11.9158 11.9158 12.1017 12.1017 12.1507 12.1507 12.3170 12.3170 12.4031 12.4031 12.6365 12.6366 12.7388 12.7388 12.7949 12.7949 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 0.5507 0.5507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0721-0.0000 ( 18907 PWs) bands (ev): -26.2227 -26.2227 -26.2011 -26.2011 -26.1965 -26.1965 -26.1923 -26.1923 -26.1920 -26.1920 -26.1748 -26.1748 -12.6897 -12.6897 -12.6873 -12.6873 -12.6855 -12.6855 -12.6824 -12.6824 -12.5902 -12.5902 -12.5854 -12.5854 -12.5848 -12.5848 -12.5801 -12.5801 -12.4863 -12.4863 -12.4857 -12.4857 -12.4660 -12.4660 -12.4657 -12.4657 -12.4553 -12.4553 -12.4526 -12.4526 -12.4394 -12.4394 -12.4373 -12.4373 -12.4184 -12.4184 -12.4179 -12.4179 -12.4140 -12.4140 -12.4130 -12.4130 -11.7147 -11.7147 -11.7014 -11.7014 -11.6895 -11.6895 -11.6787 -11.6787 -11.5946 -11.5946 -11.5916 -11.5916 -11.5906 -11.5906 -11.5863 -11.5863 -11.5642 -11.5642 -11.5514 -11.5514 -11.5490 -11.5490 -11.5389 -11.5389 -11.4670 -11.4670 -11.4650 -11.4650 -11.4486 -11.4486 -11.4474 -11.4474 -11.4377 -11.4377 -11.4369 -11.4369 -11.3995 -11.3995 -11.3980 -11.3980 -11.3755 -11.3755 -11.3737 -11.3737 -11.3709 -11.3709 -11.3690 -11.3690 -11.3557 -11.3557 -11.3551 -11.3551 -11.3478 -11.3478 -11.3464 -11.3464 -11.3312 -11.3312 -11.3310 -11.3310 -9.1737 -9.1737 -9.1436 -9.1436 -9.1283 -9.1283 -9.0753 -9.0753 -9.0722 -9.0722 -9.0107 -9.0107 -8.1766 -8.1766 -8.1108 -8.1108 -8.0882 -8.0882 -8.0342 -8.0342 -8.0094 -8.0094 -7.9965 -7.9965 -7.9900 -7.9900 -7.9513 -7.9513 -7.8643 -7.8643 -7.8582 -7.8582 -7.8315 -7.8315 -7.8059 -7.8059 -0.3190 -0.3190 -0.0394 -0.0394 1.7118 1.7118 2.0224 2.0224 2.1249 2.1249 2.3948 2.3948 2.8301 2.8301 3.4338 3.4338 3.7666 3.7666 3.9386 3.9386 5.9170 5.9170 6.3811 6.3811 6.4160 6.4160 6.7189 6.7189 7.1193 7.1193 7.1807 7.1807 7.2627 7.2627 7.5332 7.5332 7.6259 7.6259 7.7221 7.7221 7.9085 7.9085 8.2829 8.2829 8.3688 8.3688 8.4490 8.4490 9.2019 9.2019 9.2929 9.2929 9.6230 9.6230 9.7361 9.7361 9.9524 9.9524 10.1009 10.1009 10.2551 10.2551 10.7049 10.7049 10.9019 10.9019 11.0247 11.0247 11.2404 11.2404 11.4094 11.4094 11.4479 11.4479 11.5239 11.5239 11.5699 11.5699 12.2050 12.2050 12.2475 12.2475 12.3745 12.3745 12.3982 12.3982 12.5418 12.5418 12.5953 12.5953 12.7480 12.7481 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0721 0.2092 ( 18874 PWs) bands (ev): -26.2195 -26.2195 -26.2109 -26.2109 -26.1922 -26.1922 -26.1921 -26.1921 -26.1865 -26.1865 -26.1780 -26.1780 -12.6894 -12.6894 -12.6885 -12.6885 -12.6842 -12.6842 -12.6829 -12.6829 -12.5897 -12.5897 -12.5879 -12.5879 -12.5823 -12.5823 -12.5805 -12.5805 -12.4863 -12.4863 -12.4857 -12.4857 -12.4660 -12.4660 -12.4658 -12.4658 -12.4547 -12.4547 -12.4533 -12.4533 -12.4389 -12.4389 -12.4378 -12.4378 -12.4184 -12.4184 -12.4179 -12.4179 -12.4140 -12.4140 -12.4131 -12.4131 -11.7121 -11.7121 -11.7058 -11.7058 -11.6857 -11.6857 -11.6807 -11.6807 -11.5944 -11.5944 -11.5933 -11.5933 -11.5886 -11.5886 -11.5868 -11.5868 -11.5615 -11.5615 -11.5557 -11.5557 -11.5454 -11.5454 -11.5410 -11.5410 -11.4665 -11.4665 -11.4653 -11.4653 -11.4485 -11.4485 -11.4475 -11.4475 -11.4377 -11.4377 -11.4369 -11.4369 -11.3990 -11.3990 -11.3982 -11.3982 -11.3752 -11.3752 -11.3742 -11.3742 -11.3706 -11.3706 -11.3695 -11.3695 -11.3555 -11.3555 -11.3549 -11.3549 -11.3475 -11.3475 -11.3468 -11.3468 -11.3313 -11.3313 -11.3312 -11.3312 -9.1679 -9.1679 -9.1542 -9.1542 -9.1179 -9.1179 -9.0991 -9.0991 -9.0445 -9.0445 -9.0202 -9.0202 -8.1649 -8.1649 -8.1359 -8.1359 -8.0702 -8.0702 -8.0496 -8.0496 -8.0041 -8.0041 -7.9986 -7.9986 -7.9754 -7.9754 -7.9534 -7.9534 -7.8768 -7.8768 -7.8515 -7.8515 -7.8283 -7.8283 -7.8082 -7.8082 -0.2497 -0.2497 -0.1090 -0.1090 1.7349 1.7349 1.9297 1.9297 2.1262 2.1262 2.2915 2.2915 3.0909 3.0909 3.3583 3.3583 3.8359 3.8359 3.9279 3.9279 5.9914 5.9914 6.1893 6.1893 6.5371 6.5371 6.8696 6.8696 6.9392 6.9392 7.1703 7.1703 7.3049 7.3049 7.3644 7.3644 7.5429 7.5429 7.7631 7.7631 8.0153 8.0153 8.1554 8.1554 8.3217 8.3217 8.5515 8.5515 8.9945 8.9945 9.2051 9.2051 9.3682 9.3682 9.6059 9.6059 10.2487 10.2487 10.4956 10.4956 10.5616 10.5616 10.6613 10.6613 10.7750 10.7750 10.9617 10.9617 11.3055 11.3055 11.4048 11.4048 11.6070 11.6070 11.6991 11.6991 11.9158 11.9158 12.1017 12.1017 12.1507 12.1507 12.3169 12.3169 12.4031 12.4031 12.6365 12.6366 12.7388 12.7388 12.7949 12.7949 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 0.5507 0.5507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4131-0.0000 ( 18888 PWs) bands (ev): -26.2219 -26.2219 -26.2010 -26.2010 -26.1951 -26.1951 -26.1935 -26.1935 -26.1933 -26.1933 -26.1743 -26.1743 -12.6906 -12.6906 -12.6881 -12.6881 -12.6856 -12.6856 -12.6826 -12.6826 -12.5902 -12.5902 -12.5857 -12.5857 -12.5850 -12.5850 -12.5802 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-7.8582 -7.8557 -7.8557 -7.8266 -7.8266 -7.8070 -7.8070 -0.1413 -0.1413 0.0066 0.0066 1.8360 1.8360 1.8478 1.8478 2.2005 2.2005 2.4092 2.4092 2.5240 2.5240 3.0343 3.0343 3.7121 3.7121 4.1274 4.1274 5.9423 5.9423 6.1426 6.1426 6.4992 6.4992 7.0243 7.0243 7.2149 7.2149 7.3510 7.3510 7.4106 7.4106 7.5387 7.5387 7.8139 7.8139 7.9657 7.9657 8.1225 8.1225 8.2579 8.2579 8.4012 8.4012 8.7282 8.7282 8.7607 8.7607 9.0431 9.0431 9.3451 9.3451 9.6021 9.6021 9.8162 9.8162 10.2235 10.2235 10.3703 10.3703 10.5356 10.5356 10.6832 10.6832 10.9846 10.9846 11.0558 11.0558 11.4405 11.4405 11.5306 11.5306 11.6212 11.6212 11.7399 11.7399 11.9715 11.9715 11.9943 11.9943 12.1273 12.1273 12.1698 12.1698 12.4666 12.4667 12.7310 12.7310 12.8266 12.8266 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 0.8707 0.8707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4131 0.2092 ( 18865 PWs) bands (ev): -26.2188 -26.2188 -26.2103 -26.2103 -26.1934 -26.1934 -26.1933 -26.1933 -26.1859 -26.1859 -26.1774 -26.1774 -12.6902 -12.6902 -12.6892 -12.6892 -12.6844 -12.6844 -12.6831 -12.6831 -12.5897 -12.5897 -12.5880 -12.5880 -12.5825 -12.5825 -12.5807 -12.5807 -12.4839 -12.4839 -12.4837 -12.4837 -12.4650 -12.4650 -12.4648 -12.4648 -12.4553 -12.4553 -12.4538 -12.4538 -12.4394 -12.4394 -12.4385 -12.4385 -12.4181 -12.4181 -12.4178 -12.4178 -12.4144 -12.4144 -12.4140 -12.4140 -11.7140 -11.7140 -11.7075 -11.7075 -11.6860 -11.6860 -11.6809 -11.6809 -11.5945 -11.5945 -11.5936 -11.5936 -11.5893 -11.5893 -11.5873 -11.5873 -11.5614 -11.5614 -11.5556 -11.5556 -11.5451 -11.5451 -11.5409 -11.5409 -11.4642 -11.4642 -11.4633 -11.4633 -11.4462 -11.4462 -11.4458 -11.4458 -11.4360 -11.4360 -11.4358 -11.4358 -11.3992 -11.3992 -11.3987 -11.3987 -11.3759 -11.3759 -11.3746 -11.3746 -11.3707 -11.3707 -11.3702 -11.3702 -11.3573 -11.3573 -11.3571 -11.3571 -11.3496 -11.3496 -11.3487 -11.3487 -11.3348 -11.3348 -11.3346 -11.3346 -9.1632 -9.1632 -9.1498 -9.1498 -9.1171 -9.1171 -9.1004 -9.1004 -9.0492 -9.0492 -9.0266 -9.0266 -8.1574 -8.1574 -8.1282 -8.1282 -8.0713 -8.0713 -8.0522 -8.0522 -8.0138 -8.0138 -8.0090 -8.0090 -7.9730 -7.9730 -7.9442 -7.9442 -7.8730 -7.8730 -7.8496 -7.8496 -7.8244 -7.8244 -7.8072 -7.8072 -0.0991 -0.0991 -0.0243 -0.0243 1.8640 1.8640 1.9177 1.9177 2.0486 2.0486 2.0987 2.0987 2.9056 2.9056 3.0578 3.0578 3.7820 3.7820 4.0198 4.0198 6.2302 6.2302 6.3248 6.3248 6.5716 6.5716 6.8770 6.8770 6.9120 6.9120 7.0387 7.0387 7.4461 7.4461 7.5734 7.5734 7.6395 7.6395 7.7756 7.7756 8.0271 8.0271 8.3721 8.3721 8.4304 8.4304 8.5353 8.5353 8.7465 8.7465 9.3310 9.3310 9.3817 9.3817 9.8267 9.8267 9.9887 9.9887 10.2522 10.2522 10.3137 10.3137 10.7971 10.7971 10.8971 10.8971 10.9726 10.9726 11.1465 11.1465 11.3421 11.3421 11.5227 11.5227 11.6680 11.6680 11.7245 11.7245 11.8938 11.8938 11.9193 11.9193 12.1490 12.1490 12.2148 12.2148 12.2881 12.2881 12.4598 12.4599 12.6875 12.6875 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 0.9498 0.9498 0.3132 0.3132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2689-0.0000 ( 18876 PWs) bands (ev): -26.2220 -26.2220 -26.2010 -26.2010 -26.1959 -26.1959 -26.1935 -26.1935 -26.1925 -26.1925 -26.1742 -26.1742 -12.6905 -12.6905 -12.6881 -12.6881 -12.6856 -12.6856 -12.6826 -12.6826 -12.5903 -12.5903 -12.5857 -12.5857 -12.5849 -12.5849 -12.5802 -12.5802 -12.4844 -12.4844 -12.4832 -12.4832 -12.4652 -12.4652 -12.4648 -12.4648 -12.4560 -12.4560 -12.4531 -12.4531 -12.4400 -12.4400 -12.4379 -12.4379 -12.4180 -12.4180 -12.4179 -12.4179 -12.4147 -12.4147 -12.4135 -12.4135 -11.7168 -11.7168 -11.7030 -11.7030 -11.6899 -11.6899 -11.6789 -11.6789 -11.5943 -11.5943 -11.5923 -11.5923 -11.5911 -11.5911 -11.5867 -11.5867 -11.5640 -11.5640 -11.5514 -11.5514 -11.5494 -11.5494 -11.5387 -11.5387 -11.4650 -11.4650 -11.4620 -11.4620 -11.4470 -11.4470 -11.4449 -11.4449 -11.4366 -11.4366 -11.4349 -11.4349 -11.3993 -11.3993 -11.3985 -11.3985 -11.3763 -11.3763 -11.3748 -11.3748 -11.3709 -11.3709 -11.3697 -11.3697 -11.3586 -11.3586 -11.3572 -11.3572 -11.3492 -11.3492 -11.3484 -11.3484 -11.3345 -11.3345 -11.3341 -11.3341 -9.1694 -9.1694 -9.1394 -9.1394 -9.1273 -9.1273 -9.0816 -9.0816 -9.0724 -9.0724 -9.0174 -9.0174 -8.1702 -8.1702 -8.1100 -8.1100 -8.0819 -8.0819 -8.0380 -8.0380 -8.0169 -8.0169 -8.0029 -8.0029 -8.0004 -8.0004 -7.9355 -7.9355 -7.8587 -7.8587 -7.8539 -7.8539 -7.8267 -7.8267 -7.8062 -7.8062 -0.2200 -0.2200 0.0444 0.0444 1.8045 1.8045 1.8373 1.8373 2.1536 2.1536 2.4817 2.4817 2.7594 2.7594 3.2022 3.2022 3.4255 3.4255 4.1935 4.1935 5.9008 5.9008 6.1729 6.1729 6.3537 6.3537 6.8340 6.8340 6.9450 6.9450 7.3125 7.3125 7.3870 7.3870 7.6252 7.6252 7.7202 7.7202 7.8307 7.8307 8.0473 8.0473 8.2297 8.2297 8.5939 8.5939 8.6440 8.6440 8.8356 8.8356 9.4827 9.4827 9.6214 9.6214 10.0174 10.0174 10.1054 10.1054 10.2257 10.2257 10.5038 10.5038 10.5337 10.5337 10.6690 10.6690 10.8124 10.8124 11.0544 11.0544 11.2803 11.2803 11.3410 11.3410 11.6250 11.6250 11.6887 11.6887 11.8089 11.8089 12.0788 12.0788 12.1244 12.1244 12.1546 12.1546 12.3044 12.3044 12.3825 12.3825 12.6731 12.6732 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 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 = 0.3333-0.2689 0.2092 ( 18881 PWs) bands (ev): -26.2188 -26.2188 -26.2103 -26.2103 -26.1935 -26.1935 -26.1934 -26.1934 -26.1857 -26.1857 -26.1773 -26.1773 -12.6902 -12.6902 -12.6892 -12.6892 -12.6844 -12.6844 -12.6831 -12.6831 -12.5898 -12.5898 -12.5881 -12.5881 -12.5825 -12.5825 -12.5807 -12.5807 -12.4843 -12.4843 -12.4833 -12.4833 -12.4651 -12.4651 -12.4649 -12.4649 -12.4553 -12.4553 -12.4538 -12.4538 -12.4396 -12.4396 -12.4383 -12.4383 -12.4181 -12.4181 -12.4178 -12.4178 -12.4146 -12.4146 -12.4136 -12.4136 -11.7140 -11.7140 -11.7076 -11.7076 -11.6860 -11.6860 -11.6809 -11.6809 -11.5944 -11.5944 -11.5936 -11.5936 -11.5892 -11.5892 -11.5873 -11.5873 -11.5614 -11.5614 -11.5557 -11.5557 -11.5456 -11.5456 -11.5410 -11.5410 -11.4644 -11.4644 -11.4625 -11.4625 -11.4469 -11.4469 -11.4449 -11.4449 -11.4366 -11.4366 -11.4349 -11.4349 -11.3990 -11.3990 -11.3985 -11.3985 -11.3761 -11.3761 -11.3752 -11.3752 -11.3707 -11.3707 -11.3700 -11.3700 -11.3584 -11.3584 -11.3570 -11.3570 -11.3492 -11.3492 -11.3486 -11.3486 -11.3345 -11.3345 -11.3343 -11.3343 -9.1638 -9.1638 -9.1500 -9.1500 -9.1175 -9.1175 -9.1006 -9.1006 -9.0494 -9.0494 -9.0262 -9.0262 -8.1587 -8.1587 -8.1307 -8.1307 -8.0706 -8.0706 -8.0512 -8.0512 -8.0193 -8.0193 -8.0108 -8.0108 -7.9681 -7.9681 -7.9394 -7.9394 -7.8730 -7.8730 -7.8487 -7.8487 -7.8252 -7.8252 -7.8057 -7.8057 -0.1557 -0.1557 -0.0231 -0.0231 1.8632 1.8632 1.8927 1.8927 2.0978 2.0978 2.1914 2.1914 2.9575 2.9575 3.1298 3.1298 3.6874 3.6874 4.0720 4.0720 5.9961 5.9961 6.4297 6.4297 6.4910 6.4910 6.6374 6.6374 6.7997 6.7997 7.1543 7.1543 7.3472 7.3472 7.4386 7.4386 7.7008 7.7008 7.8628 7.8628 8.0472 8.0472 8.1207 8.1207 8.4487 8.4487 8.5436 8.5436 9.1856 9.1856 9.3882 9.3882 9.4836 9.4836 9.8652 9.8652 10.0535 10.0535 10.3225 10.3225 10.5192 10.5192 10.7945 10.7945 10.9131 10.9131 11.1220 11.1220 11.1888 11.1888 11.3397 11.3397 11.4893 11.4893 11.5375 11.5375 11.5822 11.5822 11.7874 11.7874 12.0509 12.0509 12.2130 12.2130 12.3222 12.3222 12.4312 12.4312 12.4598 12.4598 12.6913 12.6913 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 0.2209 0.2209 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 the Fermi energy is 9.3710 ev ! total energy = -2050.48560135 Ry Harris-Foulkes estimate = -2050.48560135 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -828.86901529 Ry hartree contribution = 529.06852490 Ry xc contribution = -591.99244710 Ry ewald contribution = -1158.69176918 Ry smearing contrib. (-TS) = -0.00089468 Ry convergence has been achieved in 11 iterations Writing output data file Sr3Sn5.save init_run : 7.31s CPU 7.46s WALL ( 1 calls) electrons : 304.88s CPU 306.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 6.84s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 270.78s CPU 272.24s WALL ( 12 calls) sum_band : 31.34s CPU 31.56s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.13s CPU 0.12s WALL ( 12 calls) newd : 2.62s CPU 2.65s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.33s WALL ( 250 calls) cegterg : 265.28s CPU 266.69s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.65s WALL ( 120 calls) addusdens : 1.16s CPU 1.18s WALL ( 12 calls) Called by *egterg: h_psi : 142.85s CPU 144.06s WALL ( 664 calls) s_psi : 18.37s CPU 18.40s WALL ( 664 calls) g_psi : 0.15s CPU 0.15s WALL ( 534 calls) cdiaghg : 81.75s CPU 81.96s WALL ( 644 calls) cegterg:over : 10.43s CPU 10.44s WALL ( 534 calls) cegterg:upda : 7.67s CPU 7.71s WALL ( 534 calls) cegterg:last : 3.02s CPU 3.03s WALL ( 120 calls) cdiaghg:chol : 3.40s CPU 3.47s WALL ( 644 calls) cdiaghg:inve : 3.03s CPU 3.04s WALL ( 644 calls) cdiaghg:para : 6.05s CPU 6.08s WALL ( 1288 calls) Called by h_psi: h_psi:vloc : 116.58s CPU 117.82s WALL ( 664 calls) h_psi:vnl : 25.84s CPU 25.80s WALL ( 664 calls) add_vuspsi : 13.34s CPU 13.28s WALL ( 664 calls) General routines calbec : 17.17s CPU 17.20s WALL ( 784 calls) fft : 0.39s CPU 0.37s WALL ( 366 calls) ffts : 0.09s CPU 0.09s WALL ( 96 calls) fftw : 134.03s CPU 135.58s WALL ( 358512 calls) interpolate : 0.19s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 92.42s CPU 93.85s WALL ( 358974 calls) PWSCF : 5m25.84s CPU 5m30.10s WALL This run was terminated on: 9:57:54 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=