Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:25:32 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 62 36 10 3147 1380 209 Max 63 37 11 3152 1409 214 Sum 4507 2601 731 226733 100195 15113 bravais-lattice index = 14 lattice parameter (alat) = 13.6416 a.u. unit-cell volume = 2302.5181 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.641554 celldm(2)= 0.938646 celldm(3)= 1.202042 celldm(4)= 0.594795 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.938646 0.000000 ) a(3) = ( 0.000000 0.714968 0.966295 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.065364 -0.788270 ) b(3) = ( 0.000000 0.000000 1.034881 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /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 O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3574841 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4831473 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3574841 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4831473 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 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 0.3449604), wk = 0.0555556 k( 3) = ( 0.0000000 0.2663410 -0.1970676), wk = 0.0555556 k( 4) = ( 0.0000000 0.2663410 0.1478928), wk = 0.0555556 k( 5) = ( 0.0000000 0.2663410 -0.5420280), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5326820 0.3941352), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5326820 0.7390955), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3449604), wk = 0.1111111 k( 10) = ( 0.3333333 0.2663410 -0.1970676), wk = 0.1111111 k( 11) = ( 0.3333333 0.2663410 0.1478928), wk = 0.1111111 k( 12) = ( 0.3333333 0.2663410 -0.5420280), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5326820 0.3941352), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5326820 0.7390955), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 226733 G-vectors FFT dimensions: ( 80, 75, 96) Smooth grid: 100195 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 356, 164) NL pseudopotentials 1.20 Mb ( 178, 440) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.02 Mb ( 3152) G-vector shells 0.02 Mb ( 3054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 356, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.20 Mb ( 440, 2, 164) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.96872, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 79.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 33.3 secs total energy = -779.86854491 Ry Harris-Foulkes estimate = -786.42682170 Ry estimated scf accuracy < 8.43905178 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.2 secs total energy = -780.11699730 Ry Harris-Foulkes estimate = -789.65328941 Ry estimated scf accuracy < 23.88315731 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 79.7 secs total energy = -784.49154719 Ry Harris-Foulkes estimate = -785.04790915 Ry estimated scf accuracy < 1.73250165 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.9 total cpu time spent up to now is 96.8 secs total energy = -784.61746843 Ry Harris-Foulkes estimate = -784.68692851 Ry estimated scf accuracy < 0.18170087 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 6.4 total cpu time spent up to now is 131.4 secs total energy = -784.72098720 Ry Harris-Foulkes estimate = -784.76032966 Ry estimated scf accuracy < 0.11542006 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 1.1 total cpu time spent up to now is 147.2 secs total energy = -784.72688493 Ry Harris-Foulkes estimate = -784.73207226 Ry estimated scf accuracy < 0.01413427 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.4 total cpu time spent up to now is 176.5 secs total energy = -784.73702655 Ry Harris-Foulkes estimate = -784.73865587 Ry estimated scf accuracy < 0.00627056 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 189.9 secs total energy = -784.73683034 Ry Harris-Foulkes estimate = -784.73749381 Ry estimated scf accuracy < 0.00196451 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 3.4 total cpu time spent up to now is 209.1 secs total energy = -784.73734541 Ry Harris-Foulkes estimate = -784.73739256 Ry estimated scf accuracy < 0.00013102 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 228.4 secs total energy = -784.73737336 Ry Harris-Foulkes estimate = -784.73737456 Ry estimated scf accuracy < 0.00000677 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 4.4 total cpu time spent up to now is 250.7 secs total energy = -784.73737618 Ry Harris-Foulkes estimate = -784.73737803 Ry estimated scf accuracy < 0.00000490 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 1.4 total cpu time spent up to now is 264.7 secs total energy = -784.73737683 Ry Harris-Foulkes estimate = -784.73737687 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.1 total cpu time spent up to now is 293.6 secs total energy = -784.73737712 Ry Harris-Foulkes estimate = -784.73737725 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.7 total cpu time spent up to now is 311.5 secs total energy = -784.73737716 Ry Harris-Foulkes estimate = -784.73737716 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-12, avg # of iterations = 4.1 total cpu time spent up to now is 335.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12527 PWs) bands (ev): -26.4625 -26.4625 -26.4479 -26.4479 -26.4436 -26.4436 -26.4344 -26.4344 -13.1273 -13.1273 -12.9949 -12.9949 -12.9063 -12.9063 -12.9035 -12.9035 -11.7162 -11.7162 -11.6120 -11.6120 -11.5401 -11.5401 -11.4817 -11.4817 -11.1785 -11.1785 -10.9100 -10.9100 -10.6034 -10.6034 -10.4633 -10.4633 -9.1383 -9.1383 -9.1298 -9.1298 -9.0724 -9.0724 -9.0148 -9.0148 -8.2262 -8.2262 -8.1880 -8.1880 -8.1100 -8.1100 -8.0656 -8.0656 -7.8831 -7.8831 -7.8194 -7.8194 -7.8151 -7.8151 -7.6182 -7.6182 -3.2363 -3.2363 -3.0463 -3.0463 -2.7613 -2.7613 -2.6961 -2.6961 0.8578 0.8578 1.0229 1.0229 1.1844 1.1844 1.2554 1.2554 1.4595 1.4595 1.5028 1.5028 1.5461 1.5461 1.8878 1.8878 2.1257 2.1257 2.3984 2.3984 2.4874 2.4874 2.6290 2.6290 3.4670 3.4670 3.5482 3.5482 3.6664 3.6664 3.6901 3.6901 3.7169 3.7169 3.9106 3.9106 3.9174 3.9174 4.1943 4.1943 4.3098 4.3098 4.3667 4.3667 4.3988 4.3988 4.5323 4.5323 4.6105 4.6105 4.6313 4.6313 4.7818 4.7818 4.8160 4.8160 4.9110 4.9110 4.9137 4.9137 4.9304 4.9304 5.0505 5.0505 5.2680 5.2680 5.4674 5.4674 5.5010 5.5010 5.6601 5.6601 9.2858 9.2858 9.9043 9.9043 10.5041 10.5041 10.5615 10.5615 10.6315 10.6315 10.8197 10.8197 10.8521 10.8521 11.0304 11.0304 11.3005 11.3005 11.5242 11.5242 11.7104 11.7104 12.1289 12.1289 13.0374 13.0374 13.0803 13.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3450 ( 12536 PWs) bands (ev): -26.4599 -26.4599 -26.4536 -26.4536 -26.4392 -26.4392 -26.4356 -26.4356 -13.1231 -13.1231 -13.0545 -13.0545 -12.9462 -12.9462 -12.9376 -12.9376 -11.5946 -11.5946 -11.5666 -11.5666 -11.4851 -11.4851 -11.4794 -11.4794 -11.1047 -11.1047 -10.9831 -10.9831 -10.5415 -10.5415 -10.4804 -10.4804 -9.1657 -9.1657 -9.1479 -9.1479 -9.0811 -9.0811 -9.0407 -9.0407 -8.2284 -8.2284 -8.2045 -8.2045 -8.1492 -8.1492 -8.1027 -8.1027 -7.8969 -7.8969 -7.8844 -7.8844 -7.7229 -7.7229 -7.6459 -7.6459 -3.1850 -3.1850 -2.9431 -2.9431 -2.9008 -2.9008 -2.7382 -2.7382 0.9867 0.9867 1.1113 1.1113 1.2368 1.2368 1.3241 1.3241 1.4126 1.4126 1.5758 1.5758 1.6317 1.6317 1.8287 1.8287 2.0126 2.0126 2.1545 2.1545 2.4402 2.4402 2.5399 2.5399 3.5062 3.5062 3.6134 3.6134 3.6692 3.6692 3.8314 3.8314 3.8464 3.8464 4.0187 4.0187 4.0242 4.0242 4.0630 4.0630 4.1456 4.1456 4.1996 4.1996 4.4586 4.4586 4.4657 4.4657 4.5685 4.5685 4.6449 4.6449 4.7937 4.7937 4.7979 4.7979 4.8869 4.8869 5.0245 5.0245 5.0428 5.0428 5.1674 5.1674 5.2410 5.2410 5.3309 5.3309 5.4452 5.4452 5.5400 5.5400 9.7200 9.7200 10.0381 10.0381 10.2519 10.2519 10.4213 10.4213 10.6332 10.6332 10.7074 10.7074 10.7881 10.7881 11.0807 11.0807 11.3498 11.3498 11.5966 11.5966 11.8169 11.8169 12.3681 12.3681 12.4884 12.4884 12.9308 12.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663-0.1971 ( 12538 PWs) bands (ev): -26.4611 -26.4611 -26.4495 -26.4495 -26.4421 -26.4421 -26.4355 -26.4355 -13.1429 -13.1429 -13.0148 -13.0148 -12.9383 -12.9383 -12.9221 -12.9221 -11.6553 -11.6553 -11.6235 -11.6235 -11.4744 -11.4744 -11.4619 -11.4619 -11.1560 -11.1560 -10.9207 -10.9207 -10.5657 -10.5657 -10.4810 -10.4810 -9.1544 -9.1544 -9.1332 -9.1332 -9.0918 -9.0918 -9.0170 -9.0170 -8.2210 -8.2210 -8.2033 -8.2033 -8.1255 -8.1255 -8.0823 -8.0823 -7.8926 -7.8926 -7.8253 -7.8253 -7.8078 -7.8078 -7.6081 -7.6081 -3.1999 -3.1999 -3.0624 -3.0624 -2.9576 -2.9576 -2.5867 -2.5867 0.8963 0.8963 1.0245 1.0245 1.2659 1.2659 1.3163 1.3163 1.4434 1.4434 1.5499 1.5499 1.6023 1.6023 1.8894 1.8894 2.0612 2.0612 2.3334 2.3334 2.3991 2.3991 2.6302 2.6302 3.5296 3.5296 3.5710 3.5710 3.5799 3.5799 3.7231 3.7231 3.7622 3.7622 3.8647 3.8647 3.9368 3.9368 4.0563 4.0563 4.1136 4.1136 4.3189 4.3189 4.3417 4.3417 4.4662 4.4662 4.6290 4.6290 4.6428 4.6428 4.8029 4.8029 4.9129 4.9129 4.9200 4.9200 4.9489 4.9489 4.9993 4.9993 5.1848 5.1848 5.2623 5.2623 5.4044 5.4044 5.6270 5.6270 5.7472 5.7472 9.5762 9.5762 9.8621 9.8621 9.8954 9.8954 10.4633 10.4633 10.6258 10.6258 10.8135 10.8135 10.9565 10.9565 11.0495 11.0495 11.1990 11.1990 11.3999 11.3999 12.0707 12.0707 12.2736 12.2736 12.6733 12.6733 13.1632 13.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663 0.1479 ( 12521 PWs) bands (ev): -26.4598 -26.4598 -26.4520 -26.4520 -26.4407 -26.4407 -26.4358 -26.4358 -13.0982 -13.0982 -12.9806 -12.9806 -12.9719 -12.9719 -12.9066 -12.9066 -11.6790 -11.6790 -11.6271 -11.6271 -11.5241 -11.5241 -11.4913 -11.4913 -11.1352 -11.1352 -11.0092 -11.0092 -10.5397 -10.5397 -10.4659 -10.4659 -9.1490 -9.1490 -9.1331 -9.1331 -9.0562 -9.0562 -9.0169 -9.0169 -8.2133 -8.2133 -8.1939 -8.1939 -8.1255 -8.1255 -8.0607 -8.0607 -7.8962 -7.8962 -7.8769 -7.8769 -7.7088 -7.7088 -7.6297 -7.6297 -3.2310 -3.2310 -2.9956 -2.9956 -2.9205 -2.9205 -2.7035 -2.7035 0.9850 0.9850 1.1788 1.1788 1.3045 1.3045 1.3330 1.3330 1.4199 1.4199 1.5292 1.5292 1.5869 1.5869 1.8119 1.8119 1.9735 1.9735 2.2979 2.2979 2.4054 2.4054 2.5158 2.5158 3.3538 3.3538 3.5021 3.5021 3.5107 3.5107 3.7114 3.7114 3.8681 3.8681 3.9732 3.9732 3.9877 3.9877 4.0556 4.0556 4.2240 4.2240 4.2984 4.2984 4.4506 4.4506 4.4539 4.4539 4.5794 4.5794 4.6672 4.6672 4.7829 4.7829 4.8520 4.8520 4.8864 4.8864 5.0039 5.0039 5.0219 5.0219 5.1879 5.1879 5.2675 5.2675 5.5236 5.5236 5.6178 5.6178 5.6891 5.6891 9.4430 9.4430 9.8086 9.8086 10.0234 10.0234 10.4004 10.4004 10.7010 10.7010 10.7670 10.7670 10.8933 10.8933 11.2366 11.2366 11.3911 11.3911 11.4632 11.4632 11.8550 11.8550 12.2454 12.2454 12.7686 12.7686 12.8878 12.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2663-0.5420 ( 12540 PWs) bands (ev): -26.4579 -26.4579 -26.4548 -26.4548 -26.4382 -26.4382 -26.4373 -26.4373 -13.1156 -13.1156 -13.0713 -13.0713 -12.9762 -12.9762 -12.9306 -12.9306 -11.5975 -11.5975 -11.5463 -11.5463 -11.5028 -11.5028 -11.4353 -11.4353 -11.0933 -11.0933 -10.9970 -10.9970 -10.5186 -10.5186 -10.4865 -10.4865 -9.1773 -9.1773 -9.1483 -9.1483 -9.0820 -9.0820 -9.0402 -9.0402 -8.2359 -8.2359 -8.2009 -8.2009 -8.1391 -8.1391 -8.1140 -8.1140 -7.9021 -7.9021 -7.8803 -7.8803 -7.7204 -7.7204 -7.6355 -7.6355 -3.1258 -3.1258 -3.1084 -3.1084 -2.9237 -2.9237 -2.6776 -2.6776 1.0373 1.0373 1.1434 1.1434 1.2714 1.2714 1.3276 1.3276 1.4571 1.4571 1.6249 1.6249 1.6429 1.6429 1.8164 1.8164 2.0269 2.0269 2.1789 2.1789 2.2512 2.2512 2.4732 2.4732 3.5112 3.5112 3.6331 3.6331 3.7839 3.7839 3.7970 3.7970 3.8508 3.8508 3.8908 3.8908 3.9260 3.9260 4.0634 4.0634 4.1226 4.1226 4.1980 4.1980 4.3848 4.3848 4.3995 4.3995 4.5379 4.5379 4.5924 4.5924 4.7763 4.7763 4.8493 4.8493 4.9269 4.9269 5.0156 5.0156 5.0944 5.0944 5.1785 5.1785 5.2831 5.2831 5.3934 5.3934 5.6247 5.6247 5.6865 5.6865 9.5567 9.5567 9.8725 9.8725 10.1960 10.1960 10.2729 10.2729 10.4635 10.4635 10.8704 10.8704 10.9951 10.9951 11.0943 11.0943 11.3454 11.3454 11.6089 11.6089 11.7605 11.7605 12.4118 12.4118 12.5547 12.5547 13.0993 13.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5327 0.3941 ( 12526 PWs) bands (ev): -26.4595 -26.4595 -26.4507 -26.4507 -26.4412 -26.4412 -26.4368 -26.4368 -13.1575 -13.1575 -13.0317 -13.0317 -12.9715 -12.9715 -12.9401 -12.9401 -11.6270 -11.6270 -11.5703 -11.5703 -11.4899 -11.4899 -11.3994 -11.3994 -11.1270 -11.1270 -10.9300 -10.9300 -10.5411 -10.5411 -10.4872 -10.4872 -9.1713 -9.1713 -9.1388 -9.1388 -9.1046 -9.1046 -9.0292 -9.0292 -8.2201 -8.2201 -8.2096 -8.2096 -8.1402 -8.1402 -8.1034 -8.1034 -7.8959 -7.8959 -7.8312 -7.8312 -7.8057 -7.8057 -7.5972 -7.5972 -3.1462 -3.1462 -3.0958 -3.0958 -3.0724 -3.0724 -2.5560 -2.5560 0.9898 0.9898 0.9981 0.9981 1.2939 1.2939 1.4401 1.4401 1.4830 1.4830 1.6149 1.6149 1.6189 1.6189 1.7752 1.7752 2.0831 2.0831 2.0948 2.0948 2.4925 2.4925 2.5440 2.5440 3.5273 3.5273 3.5986 3.5986 3.6531 3.6531 3.7205 3.7205 3.7863 3.7863 3.8241 3.8241 3.8463 3.8463 4.0599 4.0599 4.1367 4.1367 4.2463 4.2463 4.3485 4.3485 4.4063 4.4063 4.5294 4.5294 4.5462 4.5462 4.7071 4.7071 4.8450 4.8450 5.0080 5.0080 5.0337 5.0337 5.0787 5.0787 5.2641 5.2641 5.3210 5.3210 5.4001 5.4001 5.7965 5.7965 5.8355 5.8355 9.3264 9.3264 9.7557 9.7557 10.0142 10.0142 10.3711 10.3711 10.5532 10.5532 10.7629 10.7629 10.9717 10.9717 11.0383 11.0383 11.3040 11.3040 11.3206 11.3206 12.2742 12.2742 12.3541 12.3541 12.7754 12.7754 13.2241 13.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5327 0.7391 ( 12532 PWs) bands (ev): -26.4577 -26.4577 -26.4535 -26.4535 -26.4395 -26.4395 -26.4375 -26.4375 -13.0912 -13.0912 -13.0246 -13.0246 -12.9463 -12.9463 -12.9292 -12.9292 -11.6572 -11.6572 -11.6447 -11.6447 -11.4896 -11.4896 -11.4831 -11.4831 -11.1283 -11.1283 -11.0199 -11.0199 -10.5081 -10.5081 -10.4825 -10.4825 -9.1586 -9.1586 -9.1349 -9.1349 -9.0564 -9.0564 -9.0147 -9.0147 -8.2185 -8.2185 -8.1922 -8.1922 -8.1131 -8.1131 -8.0758 -8.0758 -7.9004 -7.9004 -7.8757 -7.8757 -7.7041 -7.7041 -7.6192 -7.6192 -3.1776 -3.1776 -3.1412 -3.1412 -2.9383 -2.9383 -2.6632 -2.6632 0.9772 0.9772 1.1849 1.1849 1.3084 1.3084 1.4397 1.4397 1.4805 1.4805 1.5458 1.5458 1.7212 1.7212 1.8688 1.8688 1.9646 1.9646 2.1067 2.1067 2.2960 2.2960 2.4301 2.4301 3.4199 3.4199 3.4637 3.4637 3.5833 3.5833 3.6752 3.6752 3.8223 3.8223 3.8536 3.8536 4.0053 4.0053 4.0293 4.0293 4.2303 4.2303 4.2354 4.2354 4.3295 4.3295 4.4511 4.4511 4.6019 4.6019 4.7106 4.7106 4.7876 4.7876 4.8024 4.8024 4.9355 4.9355 5.0095 5.0095 5.0666 5.0666 5.1605 5.1605 5.4273 5.4273 5.4545 5.4545 5.7993 5.7993 5.8150 5.8150 9.4464 9.4464 9.6785 9.6785 9.9990 9.9990 10.1382 10.1382 10.5670 10.5670 10.8765 10.8765 10.9480 10.9480 11.2700 11.2700 11.4028 11.4028 11.5440 11.5440 11.6794 11.6794 12.3408 12.3408 12.6349 12.6349 12.9870 12.9870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 12522 PWs) bands (ev): -26.4578 -26.4578 -26.4484 -26.4484 -26.4444 -26.4444 -26.4377 -26.4377 -13.1157 -13.1157 -13.0538 -13.0538 -12.9128 -12.9128 -12.9114 -12.9114 -11.7024 -11.7024 -11.6306 -11.6306 -11.5650 -11.5650 -11.4970 -11.4970 -11.0445 -11.0445 -10.9116 -10.9116 -10.4989 -10.4989 -10.4089 -10.4089 -9.1880 -9.1880 -9.1454 -9.1454 -9.0542 -9.0542 -9.0196 -9.0196 -8.2028 -8.2028 -8.1745 -8.1745 -8.1435 -8.1435 -8.1001 -8.1001 -7.9302 -7.9302 -7.9056 -7.9056 -7.8067 -7.8067 -7.7280 -7.7280 -3.1776 -3.1776 -3.0959 -3.0959 -2.6230 -2.6230 -2.6074 -2.6074 0.8773 0.8773 0.9496 0.9496 1.2671 1.2671 1.3312 1.3312 1.4066 1.4066 1.5550 1.5550 1.6111 1.6111 1.8415 1.8415 2.0597 2.0597 2.3009 2.3009 2.4075 2.4075 2.5517 2.5517 3.5380 3.5380 3.5639 3.5639 3.6365 3.6365 3.6689 3.6689 3.8365 3.8365 3.8462 3.8462 4.0396 4.0396 4.1852 4.1852 4.2409 4.2409 4.2524 4.2524 4.4763 4.4763 4.5113 4.5113 4.5934 4.5934 4.6071 4.6071 4.7352 4.7352 4.7648 4.7648 4.7938 4.7938 4.9508 4.9508 4.9862 4.9862 5.0039 5.0039 5.3657 5.3657 5.4408 5.4408 5.6159 5.6159 5.7581 5.7581 9.3448 9.3448 9.6739 9.6739 10.3043 10.3043 10.3454 10.3454 10.6047 10.6047 10.6647 10.6647 10.9515 10.9515 11.0852 11.0852 11.2781 11.2781 11.4797 11.4797 12.3149 12.3149 12.4475 12.4475 12.7953 12.7953 12.8904 12.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3450 ( 12512 PWs) bands (ev): -26.4561 -26.4561 -26.4519 -26.4519 -26.4416 -26.4416 -26.4387 -26.4387 -13.1123 -13.1123 -13.0712 -13.0712 -12.9810 -12.9810 -12.9619 -12.9619 -11.5838 -11.5838 -11.5573 -11.5573 -11.5206 -11.5206 -11.4831 -11.4831 -11.0095 -11.0095 -10.9451 -10.9451 -10.4716 -10.4716 -10.4264 -10.4264 -9.1811 -9.1811 -9.1512 -9.1512 -9.0852 -9.0852 -9.0579 -9.0579 -8.1987 -8.1987 -8.1898 -8.1898 -8.1547 -8.1547 -8.1256 -8.1256 -7.9477 -7.9477 -7.9292 -7.9292 -7.8007 -7.8007 -7.7567 -7.7567 -3.1025 -3.1025 -3.0060 -3.0060 -2.7525 -2.7525 -2.6929 -2.6929 1.0683 1.0683 1.1278 1.1278 1.2805 1.2805 1.3189 1.3189 1.4769 1.4769 1.5683 1.5683 1.6507 1.6507 1.7554 1.7554 1.9326 1.9326 2.1738 2.1738 2.3681 2.3681 2.5519 2.5519 3.4555 3.4555 3.5288 3.5288 3.6201 3.6201 3.7047 3.7047 3.8534 3.8534 3.9730 3.9730 4.0971 4.0971 4.1626 4.1626 4.2595 4.2595 4.3088 4.3088 4.4001 4.4001 4.4614 4.4614 4.5429 4.5429 4.6072 4.6072 4.6478 4.6478 4.7159 4.7159 4.8396 4.8396 4.9172 4.9172 5.0240 5.0240 5.0601 5.0601 5.3824 5.3824 5.4510 5.4510 5.5803 5.5803 5.6771 5.6771 9.6574 9.6574 9.8359 9.8359 10.2163 10.2163 10.2366 10.2366 10.6158 10.6158 10.7346 10.7346 10.9166 10.9166 11.1038 11.1038 11.4401 11.4401 11.6316 11.6316 12.0048 12.0048 12.3037 12.3037 12.7632 12.7632 13.0745 13.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2663-0.1971 ( 12510 PWs) bands (ev): -26.4565 -26.4565 -26.4479 -26.4479 -26.4450 -26.4450 -26.4388 -26.4388 -13.1307 -13.1307 -13.0630 -13.0630 -12.9622 -12.9622 -12.9234 -12.9234 -11.6611 -11.6611 -11.6282 -11.6282 -11.4989 -11.4989 -11.4592 -11.4592 -11.0403 -11.0403 -10.9277 -10.9277 -10.4654 -10.4654 -10.4072 -10.4072 -9.1954 -9.1954 -9.1578 -9.1578 -9.0745 -9.0745 -9.0254 -9.0254 -8.2040 -8.2040 -8.1851 -8.1851 -8.1525 -8.1525 -8.1156 -8.1156 -7.9428 -7.9428 -7.9211 -7.9211 -7.8004 -7.8004 -7.7093 -7.7093 -3.1569 -3.1569 -3.0961 -3.0961 -2.7610 -2.7610 -2.5777 -2.5777 0.9255 0.9255 1.0038 1.0038 1.2657 1.2657 1.3400 1.3400 1.4290 1.4290 1.5802 1.5802 1.6585 1.6585 1.8375 1.8375 1.9582 1.9582 2.3274 2.3274 2.4447 2.4447 2.5887 2.5887 3.5220 3.5220 3.5780 3.5780 3.5985 3.5985 3.6686 3.6686 3.7991 3.7991 3.9165 3.9165 4.0031 4.0031 4.1006 4.1006 4.1919 4.1919 4.3103 4.3103 4.3287 4.3287 4.4556 4.4556 4.5046 4.5046 4.6133 4.6133 4.7432 4.7432 4.8774 4.8774 4.9185 4.9185 4.9342 4.9342 4.9998 4.9998 5.1157 5.1157 5.2746 5.2746 5.4300 5.4300 5.6145 5.6145 5.7407 5.7407 9.5796 9.5796 9.7640 9.7640 10.1915 10.1915 10.2624 10.2624 10.4675 10.4675 10.6434 10.6434 10.9714 10.9714 11.0081 11.0081 11.3732 11.3732 11.4884 11.4884 12.3234 12.3234 12.5116 12.5116 12.7095 12.7095 13.0370 13.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2663 0.1479 ( 12540 PWs) bands (ev): -26.4556 -26.4556 -26.4500 -26.4500 -26.4434 -26.4434 -26.4392 -26.4392 -13.0848 -13.0848 -13.0272 -13.0272 -12.9708 -12.9708 -12.9409 -12.9409 -11.6572 -11.6572 -11.6103 -11.6103 -11.5673 -11.5673 -11.5204 -11.5204 -11.0260 -11.0260 -10.9598 -10.9598 -10.4693 -10.4693 -10.4179 -10.4179 -9.1698 -9.1698 -9.1385 -9.1385 -9.0724 -9.0724 -9.0286 -9.0286 -8.1925 -8.1925 -8.1762 -8.1762 -8.1412 -8.1412 -8.0954 -8.0954 -7.9343 -7.9343 -7.9203 -7.9203 -7.7823 -7.7823 -7.7176 -7.7176 -3.1337 -3.1337 -3.0032 -3.0032 -2.8167 -2.8167 -2.6945 -2.6945 1.0452 1.0452 1.1574 1.1574 1.2986 1.2986 1.3687 1.3687 1.4493 1.4493 1.5895 1.5895 1.6283 1.6283 1.7875 1.7875 1.9335 1.9335 2.1215 2.1215 2.3309 2.3309 2.4792 2.4792 3.4294 3.4294 3.5220 3.5220 3.6153 3.6153 3.7889 3.7889 3.8273 3.8273 3.9454 3.9454 4.0438 4.0438 4.1594 4.1594 4.2356 4.2356 4.2921 4.2921 4.4045 4.4045 4.4311 4.4311 4.5539 4.5539 4.5998 4.5998 4.6999 4.6999 4.7447 4.7447 4.8939 4.8939 4.9752 4.9752 5.0491 5.0491 5.1336 5.1336 5.2637 5.2637 5.4428 5.4428 5.6573 5.6573 5.7847 5.7847 9.5345 9.5345 9.7332 9.7332 10.0401 10.0401 10.1808 10.1808 10.5856 10.5856 10.8068 10.8068 10.9008 10.9008 11.0579 11.0579 11.5048 11.5048 11.6420 11.6420 12.0897 12.0897 12.3264 12.3264 12.8021 12.8021 12.8355 12.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2663-0.5420 ( 12541 PWs) bands (ev): -26.4543 -26.4543 -26.4522 -26.4522 -26.4415 -26.4415 -26.4403 -26.4403 -13.1090 -13.1090 -13.0712 -13.0712 -13.0108 -13.0108 -12.9678 -12.9678 -11.5904 -11.5904 -11.5623 -11.5623 -11.4881 -11.4881 -11.4547 -11.4547 -11.0072 -11.0072 -10.9618 -10.9618 -10.4439 -10.4439 -10.4274 -10.4274 -9.1859 -9.1859 -9.1542 -9.1542 -9.0929 -9.0929 -9.0603 -9.0603 -8.2102 -8.2102 -8.1828 -8.1828 -8.1550 -8.1550 -8.1279 -8.1279 -7.9580 -7.9580 -7.9358 -7.9358 -7.7891 -7.7891 -7.7339 -7.7339 -3.0721 -3.0721 -3.0157 -3.0157 -2.8575 -2.8575 -2.6950 -2.6950 1.1014 1.1014 1.1689 1.1689 1.2703 1.2703 1.3309 1.3309 1.5106 1.5106 1.5981 1.5981 1.6916 1.6916 1.7581 1.7581 1.9056 1.9056 2.2213 2.2213 2.3555 2.3555 2.4308 2.4308 3.4210 3.4210 3.5647 3.5647 3.6778 3.6778 3.7012 3.7012 3.8228 3.8228 4.0111 4.0111 4.0624 4.0624 4.0945 4.0945 4.1471 4.1471 4.2623 4.2623 4.4079 4.4079 4.4457 4.4457 4.4851 4.4851 4.5894 4.5894 4.6843 4.6843 4.8300 4.8300 4.9115 4.9115 4.9413 4.9413 5.0571 5.0571 5.1412 5.1412 5.2982 5.2982 5.4055 5.4055 5.5838 5.5838 5.7325 5.7325 9.6430 9.6430 9.9492 9.9492 10.0913 10.0913 10.1677 10.1677 10.4512 10.4512 10.6354 10.6354 11.0453 11.0453 11.1474 11.1474 11.5274 11.5274 11.7304 11.7304 11.9811 11.9811 12.2704 12.2704 12.7296 12.7296 13.0275 13.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5327 0.3941 ( 12526 PWs) bands (ev): -26.4550 -26.4550 -26.4471 -26.4471 -26.4459 -26.4459 -26.4401 -26.4401 -13.1446 -13.1446 -13.0667 -13.0667 -13.0050 -13.0050 -12.9450 -12.9450 -11.6329 -11.6329 -11.6032 -11.6032 -11.4558 -11.4558 -11.4119 -11.4119 -11.0320 -11.0320 -10.9421 -10.9421 -10.4349 -10.4349 -10.4052 -10.4052 -9.2061 -9.2061 -9.1697 -9.1697 -9.0844 -9.0844 -9.0433 -9.0433 -8.2115 -8.2115 -8.1867 -8.1867 -8.1682 -8.1682 -8.1252 -8.1252 -7.9563 -7.9563 -7.9360 -7.9360 -7.7874 -7.7874 -7.6968 -7.6968 -3.1287 -3.1287 -3.1008 -3.1008 -2.8531 -2.8531 -2.5932 -2.5932 1.0022 1.0022 1.0343 1.0343 1.2561 1.2561 1.3441 1.3441 1.4253 1.4253 1.6232 1.6232 1.7105 1.7105 1.8011 1.8011 1.9911 1.9911 2.2570 2.2570 2.5043 2.5043 2.5831 2.5831 3.4624 3.4624 3.5539 3.5539 3.6251 3.6251 3.6855 3.6855 3.8127 3.8127 3.9246 3.9246 3.9409 3.9409 4.0333 4.0333 4.2201 4.2201 4.2262 4.2262 4.4225 4.4225 4.4340 4.4340 4.4731 4.4731 4.5136 4.5136 4.7400 4.7400 4.8339 4.8339 4.9921 4.9921 5.0111 5.0111 5.0762 5.0762 5.2286 5.2286 5.2434 5.2434 5.2677 5.2677 5.6804 5.6804 5.7206 5.7206 9.6652 9.6652 9.8894 9.8894 9.9761 9.9761 10.2164 10.2164 10.4061 10.4061 10.5664 10.5664 11.0299 11.0299 11.0826 11.0826 11.4423 11.4423 11.5146 11.5146 12.2968 12.2968 12.5586 12.5586 12.6846 12.6846 13.0479 13.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5327 0.7391 ( 12552 PWs) bands (ev): -26.4537 -26.4537 -26.4504 -26.4504 -26.4431 -26.4431 -26.4409 -26.4409 -13.0812 -13.0812 -13.0206 -13.0206 -13.0035 -13.0035 -12.9525 -12.9525 -11.6507 -11.6507 -11.6256 -11.6256 -11.5261 -11.5261 -11.5014 -11.5014 -11.0265 -11.0265 -10.9749 -10.9749 -10.4407 -10.4407 -10.4206 -10.4206 -9.1723 -9.1723 -9.1431 -9.1431 -9.0790 -9.0790 -9.0303 -9.0303 -8.1948 -8.1948 -8.1788 -8.1788 -8.1364 -8.1364 -8.1024 -8.1024 -7.9443 -7.9443 -7.9266 -7.9266 -7.7700 -7.7700 -7.6964 -7.6964 -3.0943 -3.0943 -3.0112 -3.0112 -2.9161 -2.9161 -2.7147 -2.7147 1.0615 1.0615 1.2070 1.2070 1.2863 1.2863 1.3954 1.3954 1.4913 1.4913 1.5918 1.5918 1.6809 1.6809 1.7945 1.7945 1.9605 1.9605 2.1662 2.1662 2.2822 2.2822 2.3364 2.3364 3.4760 3.4760 3.5463 3.5463 3.6336 3.6336 3.7337 3.7337 3.8195 3.8195 3.9469 3.9469 4.0004 4.0004 4.0846 4.0846 4.2063 4.2063 4.2674 4.2674 4.3201 4.3201 4.4643 4.4643 4.5528 4.5528 4.6532 4.6532 4.7554 4.7554 4.7728 4.7728 4.9009 4.9009 4.9513 4.9513 5.0668 5.0668 5.1942 5.1942 5.3313 5.3313 5.3450 5.3450 5.7204 5.7204 5.7455 5.7455 9.6760 9.6760 9.8299 9.8299 9.9000 9.9000 10.1100 10.1100 10.4689 10.4689 10.6244 10.6244 11.0191 11.0191 11.0772 11.0772 11.5632 11.5632 11.7263 11.7263 12.0042 12.0042 12.3049 12.3049 12.7272 12.7272 13.0951 13.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2837 ev ! total energy = -784.73737717 Ry Harris-Foulkes estimate = -784.73737717 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.12183931 Ry hartree contribution = 179.51360147 Ry xc contribution = -230.62657870 Ry ewald contribution = -524.50256063 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SrTeO3.save init_run : 6.59s CPU 6.76s WALL ( 1 calls) electrons : 323.93s CPU 325.98s WALL ( 1 calls) Called by init_run: wfcinit : 5.89s CPU 5.97s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 285.41s CPU 287.14s WALL ( 15 calls) sum_band : 35.24s CPU 35.53s WALL ( 15 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.23s CPU 0.23s WALL ( 16 calls) newd : 2.74s CPU 2.80s WALL ( 16 calls) mix_rho : 0.27s CPU 0.27s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 434 calls) cegterg : 281.34s CPU 282.97s WALL ( 210 calls) Called by sum_band: sum_band:bec : 2.47s CPU 2.48s WALL ( 210 calls) addusdens : 1.80s CPU 1.82s WALL ( 15 calls) Called by *egterg: h_psi : 164.20s CPU 165.63s WALL ( 1021 calls) s_psi : 11.88s CPU 11.90s WALL ( 1021 calls) g_psi : 0.14s CPU 0.14s WALL ( 797 calls) cdiaghg : 86.33s CPU 86.63s WALL ( 1007 calls) cegterg:over : 10.58s CPU 10.45s WALL ( 797 calls) cegterg:upda : 6.17s CPU 6.12s WALL ( 797 calls) cegterg:last : 2.23s CPU 2.27s WALL ( 210 calls) cdiaghg:chol : 3.00s CPU 3.15s WALL ( 1007 calls) cdiaghg:inve : 2.70s CPU 2.68s WALL ( 1007 calls) cdiaghg:para : 7.45s CPU 7.55s WALL ( 2014 calls) Called by h_psi: h_psi:vloc : 142.55s CPU 143.86s WALL ( 1021 calls) h_psi:vnl : 21.48s CPU 21.54s WALL ( 1021 calls) add_vuspsi : 10.09s CPU 10.09s WALL ( 1021 calls) General routines calbec : 15.34s CPU 15.40s WALL ( 1231 calls) fft : 0.95s CPU 0.98s WALL ( 480 calls) ffts : 0.14s CPU 0.12s WALL ( 124 calls) fftw : 163.59s CPU 165.14s WALL ( 451880 calls) interpolate : 0.37s CPU 0.36s WALL ( 124 calls) Parallel routines fft_scatter : 135.71s CPU 136.83s WALL ( 452484 calls) PWSCF : 5m42.11s CPU 5m50.08s WALL This run was terminated on: 8:31:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=