Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 31 9 3230 1393 215 Max 56 32 10 3235 1417 219 Sum 3981 2293 657 232753 101383 15653 bravais-lattice index = 14 lattice parameter (alat) = 20.5716 a.u. unit-cell volume = 2330.3241 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 20.571557 celldm(2)= 0.361207 celldm(3)= 0.762447 celldm(4)= 0.235142 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 0.361207 0.000000 ) a(3) = ( 0.000000 0.179283 0.741069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.768495 -0.669769 ) b(3) = ( 0.000000 0.000000 1.349402 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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 ) ( 0.0896417 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3705345 ) 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 ) ( 0.0896417 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3705345 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.4498007), wk = 0.0370370 k( 3) = ( 0.0000000 0.4614159 -0.1116282), wk = 0.0370370 k( 4) = ( 0.0000000 0.4614159 0.3381725), wk = 0.0370370 k( 5) = ( 0.0000000 0.4614159 -0.5614290), wk = 0.0370370 k( 6) = ( 0.0000000 0.9228317 -0.2232565), wk = 0.0370370 k( 7) = ( 0.0000000 0.9228317 0.2265442), wk = 0.0370370 k( 8) = ( 0.0000000 0.9228317 -0.6730572), wk = 0.0370370 k( 9) = ( 0.0000000 -1.3842476 0.3348847), wk = 0.0185185 k( 10) = ( 0.0000000 -1.3842476 0.7846855), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.4498007), wk = 0.0740741 k( 13) = ( 0.3333333 0.4614159 -0.1116282), wk = 0.0740741 k( 14) = ( 0.3333333 0.4614159 0.3381725), wk = 0.0740741 k( 15) = ( 0.3333333 0.4614159 -0.5614290), wk = 0.0740741 k( 16) = ( 0.3333333 0.9228317 -0.2232565), wk = 0.0740741 k( 17) = ( 0.3333333 0.9228317 0.2265442), wk = 0.0740741 k( 18) = ( 0.3333333 0.9228317 -0.6730572), wk = 0.0740741 k( 19) = ( 0.3333333 -1.3842476 0.3348847), wk = 0.0370370 k( 20) = ( 0.3333333 -1.3842476 0.7846855), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 232753 G-vectors FFT dimensions: ( 120, 45, 96) Smooth grid: 101383 G-vectors FFT dimensions: ( 90, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 376, 124) NL pseudopotentials 1.26 Mb ( 188, 440) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3234) G-vector shells 0.02 Mb ( 3176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 376, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.67 Mb ( 440, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.99941, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 80.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.6 secs total energy = -394.83608932 Ry Harris-Foulkes estimate = -396.80697637 Ry estimated scf accuracy < 2.67733704 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 5.0 total cpu time spent up to now is 37.4 secs total energy = -394.85620136 Ry Harris-Foulkes estimate = -397.41699291 Ry estimated scf accuracy < 6.07059556 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 4.0 total cpu time spent up to now is 51.4 secs total energy = -396.03801739 Ry Harris-Foulkes estimate = -396.17700334 Ry estimated scf accuracy < 0.31197805 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 3.2 total cpu time spent up to now is 63.5 secs total energy = -396.10024995 Ry Harris-Foulkes estimate = -396.12801704 Ry estimated scf accuracy < 0.06491947 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-05, avg # of iterations = 2.9 total cpu time spent up to now is 74.8 secs total energy = -396.11290019 Ry Harris-Foulkes estimate = -396.11486749 Ry estimated scf accuracy < 0.00355999 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.5 total cpu time spent up to now is 88.8 secs total energy = -396.11410027 Ry Harris-Foulkes estimate = -396.11487974 Ry estimated scf accuracy < 0.00177310 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.0 total cpu time spent up to now is 98.9 secs total energy = -396.11444596 Ry Harris-Foulkes estimate = -396.11446430 Ry estimated scf accuracy < 0.00004384 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 112.2 secs total energy = -396.11446184 Ry Harris-Foulkes estimate = -396.11446401 Ry estimated scf accuracy < 0.00000516 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 124.1 secs total energy = -396.11446296 Ry Harris-Foulkes estimate = -396.11446310 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 3.4 total cpu time spent up to now is 137.3 secs total energy = -396.11446306 Ry Harris-Foulkes estimate = -396.11446310 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 147.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12665 PWs) bands (ev): -18.6553 -18.6553 -18.6424 -18.6424 -18.6251 -18.6251 -18.6219 -18.6219 -14.8146 -14.8146 -14.8108 -14.8108 -12.6559 -12.6559 -12.5909 -12.5909 -12.1564 -12.1564 -12.0512 -12.0512 -10.6067 -10.6067 -10.4679 -10.4679 -9.1547 -9.1547 -9.1301 -9.1301 -6.4809 -6.4809 -6.1897 -6.1897 -5.9988 -5.9988 -5.9871 -5.9871 -5.3132 -5.3132 -5.1923 -5.1923 -3.5941 -3.5941 -3.5557 -3.5557 -3.4838 -3.4838 -3.1404 -3.1404 -3.0141 -3.0141 -2.7876 -2.7876 -2.5059 -2.5059 -2.3972 -2.3972 -2.2997 -2.2997 -2.2223 -2.2223 -2.1571 -2.1571 -2.1036 -2.1036 -1.4493 -1.4493 -1.4410 -1.4410 -1.2872 -1.2872 -1.1477 -1.1477 -1.1339 -1.1339 -0.8979 -0.8979 -0.6883 -0.6883 0.1175 0.1175 0.9124 0.9124 0.9474 0.9474 0.9688 0.9688 1.0588 1.0588 1.2136 1.2136 1.7359 1.7359 1.7447 1.7447 1.8094 1.8094 1.8510 1.8510 1.8610 1.8610 2.8548 2.8548 2.8992 2.8992 6.0730 6.0730 6.2692 6.2692 6.4004 6.4004 6.4808 6.4808 6.5261 6.5261 6.7283 6.7283 6.7424 6.7424 6.7981 6.7981 6.8523 6.8523 7.0510 7.0510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4498 ( 12659 PWs) bands (ev): -18.6472 -18.6472 -18.6386 -18.6386 -18.6296 -18.6296 -18.6291 -18.6291 -14.8182 -14.8182 -14.8163 -14.8163 -12.6265 -12.6265 -12.5935 -12.5935 -12.1363 -12.1363 -12.0839 -12.0839 -10.5585 -10.5585 -10.4898 -10.4898 -9.1728 -9.1728 -9.1605 -9.1605 -6.4001 -6.4001 -6.2751 -6.2751 -6.0294 -6.0294 -5.9901 -5.9901 -5.3006 -5.3006 -5.2541 -5.2541 -3.5236 -3.5236 -3.4790 -3.4790 -3.4221 -3.4221 -3.0324 -3.0324 -3.0152 -3.0152 -2.8767 -2.8767 -2.5530 -2.5530 -2.4602 -2.4602 -2.2754 -2.2754 -2.2292 -2.2292 -2.1077 -2.1077 -2.0907 -2.0907 -1.4166 -1.4166 -1.3546 -1.3546 -1.3251 -1.3251 -1.1762 -1.1762 -1.1492 -1.1492 -0.9925 -0.9925 -0.5017 -0.5017 -0.0812 -0.0812 0.9032 0.9032 0.9539 0.9539 1.0368 1.0368 1.0741 1.0741 1.1250 1.1250 1.3728 1.3728 1.7103 1.7103 1.8192 1.8192 1.9617 1.9617 1.9830 1.9830 2.9049 2.9049 2.9286 2.9286 6.1092 6.1092 6.2272 6.2272 6.4386 6.4386 6.4635 6.4635 6.5658 6.5658 6.7026 6.7026 6.7055 6.7055 6.7693 6.7693 6.9364 6.9364 7.0191 7.0191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614-0.1116 ( 12666 PWs) bands (ev): -18.6451 -18.6451 -18.6344 -18.6344 -18.6191 -18.6191 -18.6172 -18.6172 -14.7837 -14.7837 -14.7834 -14.7834 -12.6380 -12.6380 -12.5920 -12.5920 -12.1067 -12.1067 -12.0279 -12.0279 -10.5642 -10.5642 -10.4745 -10.4745 -9.1727 -9.1727 -9.1582 -9.1582 -6.4108 -6.4108 -6.2319 -6.2319 -6.0073 -6.0073 -5.9847 -5.9847 -5.3068 -5.3068 -5.2556 -5.2556 -3.5790 -3.5790 -3.5211 -3.5211 -3.4194 -3.4194 -3.0536 -3.0536 -3.0088 -3.0088 -2.9329 -2.9329 -2.8078 -2.8078 -2.6597 -2.6597 -2.4561 -2.4561 -2.3949 -2.3949 -2.2139 -2.2139 -2.1880 -2.1880 -1.4566 -1.4566 -1.3507 -1.3507 -1.3263 -1.3263 -1.1697 -1.1697 -1.1194 -1.1194 -0.9314 -0.9314 -0.5804 -0.5804 -0.0073 -0.0073 0.4695 0.4695 0.5359 0.5359 1.0281 1.0281 1.1708 1.1708 1.2732 1.2732 1.4707 1.4707 1.7063 1.7063 1.8667 1.8667 1.8789 1.8789 1.9438 1.9438 2.9681 2.9681 2.9851 2.9851 6.0475 6.0475 6.1793 6.1793 6.3403 6.3403 6.4661 6.4661 6.5234 6.5234 6.7014 6.7014 6.7061 6.7061 6.8494 6.8494 7.0307 7.0307 7.0736 7.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614 0.3382 ( 12682 PWs) bands (ev): -18.6439 -18.6439 -18.6342 -18.6342 -18.6197 -18.6197 -18.6181 -18.6181 -14.7867 -14.7867 -14.7811 -14.7811 -12.6405 -12.6405 -12.5890 -12.5890 -12.1082 -12.1082 -12.0261 -12.0261 -10.5790 -10.5790 -10.4581 -10.4581 -9.1760 -9.1760 -9.1539 -9.1539 -6.4324 -6.4324 -6.1858 -6.1858 -6.0262 -6.0262 -5.9916 -5.9916 -5.3387 -5.3387 -5.2272 -5.2272 -3.5617 -3.5617 -3.5560 -3.5560 -3.4716 -3.4716 -3.0514 -3.0514 -3.0479 -3.0479 -2.7931 -2.7931 -2.7583 -2.7583 -2.6807 -2.6807 -2.4096 -2.4096 -2.3842 -2.3842 -2.2827 -2.2827 -2.2399 -2.2399 -1.4368 -1.4368 -1.4162 -1.4162 -1.3052 -1.3052 -1.1590 -1.1590 -1.1383 -1.1383 -0.8921 -0.8921 -0.6361 -0.6361 0.0487 0.0487 0.4871 0.4871 0.5438 0.5438 1.0114 1.0114 1.1509 1.1509 1.2538 1.2538 1.6318 1.6318 1.7128 1.7128 1.7379 1.7379 1.9144 1.9144 1.9258 1.9258 2.9574 2.9574 2.9614 2.9614 6.1997 6.1997 6.2121 6.2121 6.2952 6.2952 6.4406 6.4406 6.5282 6.5282 6.5861 6.5861 6.8224 6.8224 6.8318 6.8318 6.8951 6.8951 7.0689 7.0689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614-0.5614 ( 12664 PWs) bands (ev): -18.6338 -18.6338 -18.6310 -18.6310 -18.6261 -18.6261 -18.6246 -18.6246 -14.7911 -14.7911 -14.7852 -14.7852 -12.6049 -12.6049 -12.5989 -12.5989 -12.0746 -12.0746 -12.0709 -12.0709 -10.5223 -10.5223 -10.4910 -10.4910 -9.1926 -9.1926 -9.1850 -9.1850 -6.3330 -6.3330 -6.2805 -6.2805 -6.0496 -6.0496 -6.0116 -6.0116 -5.3264 -5.3264 -5.2810 -5.2810 -3.5033 -3.5033 -3.4396 -3.4396 -3.3301 -3.3301 -3.1652 -3.1652 -2.9665 -2.9665 -2.9285 -2.9285 -2.7220 -2.7220 -2.7172 -2.7172 -2.4559 -2.4559 -2.3546 -2.3546 -2.2458 -2.2458 -2.2236 -2.2236 -1.3844 -1.3844 -1.3655 -1.3655 -1.2275 -1.2275 -1.1962 -1.1962 -1.1424 -1.1424 -1.0820 -1.0820 -0.3533 -0.3533 -0.2497 -0.2497 0.5268 0.5268 0.5658 0.5658 1.0264 1.0264 1.0416 1.0416 1.2683 1.2683 1.2798 1.2798 1.7709 1.7709 1.8085 1.8085 1.9013 1.9013 2.0128 2.0128 2.9941 2.9941 3.0140 3.0140 6.0427 6.0427 6.2899 6.2899 6.3112 6.3112 6.3197 6.3197 6.6078 6.6078 6.7101 6.7101 6.7526 6.7526 6.8518 6.8518 6.9649 6.9649 7.0335 7.0335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228-0.2233 ( 12695 PWs) bands (ev): -18.6242 -18.6242 -18.6178 -18.6178 -18.6083 -18.6083 -18.6075 -18.6075 -14.7274 -14.7274 -14.7187 -14.7187 -12.6035 -12.6035 -12.5980 -12.5980 -11.9985 -11.9985 -11.9798 -11.9798 -10.4958 -10.4958 -10.4769 -10.4769 -9.2143 -9.2143 -9.2072 -9.2072 -6.2711 -6.2711 -6.2488 -6.2488 -6.0497 -6.0497 -6.0240 -6.0240 -5.3585 -5.3585 -5.3119 -5.3119 -3.5651 -3.5651 -3.4843 -3.4843 -3.4172 -3.4172 -3.2824 -3.2824 -3.1442 -3.1442 -3.1413 -3.1413 -3.0119 -3.0119 -2.8473 -2.8473 -2.6197 -2.6197 -2.6006 -2.6006 -2.3359 -2.3359 -2.3317 -2.3317 -1.4297 -1.4297 -1.3855 -1.3855 -1.2923 -1.2923 -1.2458 -1.2458 -1.0797 -1.0797 -1.0476 -1.0476 -0.4007 -0.4007 -0.3442 -0.3442 -0.0880 -0.0880 0.0442 0.0442 1.0658 1.0658 1.1262 1.1262 1.2602 1.2602 1.3829 1.3829 1.5525 1.5525 1.7135 1.7135 1.8190 1.8190 1.9676 1.9676 3.1026 3.1026 3.1351 3.1351 5.8333 5.8333 6.1945 6.1945 6.2356 6.2356 6.3579 6.3579 6.5852 6.5852 6.6417 6.6417 6.6611 6.6611 6.8960 6.8960 7.1765 7.1766 7.2100 7.2100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228 0.2265 ( 12696 PWs) bands (ev): -18.6282 -18.6282 -18.6217 -18.6217 -18.6048 -18.6048 -18.6034 -18.6034 -14.7198 -14.7198 -14.7183 -14.7183 -12.6290 -12.6290 -12.5970 -12.5970 -12.0131 -12.0131 -11.9567 -11.9567 -10.5331 -10.5331 -10.4602 -10.4602 -9.1939 -9.1939 -9.1818 -9.1818 -6.3503 -6.3503 -6.1969 -6.1969 -6.0154 -6.0154 -5.9995 -5.9995 -5.3431 -5.3431 -5.2892 -5.2892 -3.5833 -3.5833 -3.5744 -3.5744 -3.3594 -3.3594 -3.3319 -3.3319 -3.3295 -3.3295 -3.0638 -3.0638 -2.9662 -2.9662 -2.9214 -2.9214 -2.6235 -2.6235 -2.6030 -2.6030 -2.2994 -2.2994 -2.2882 -2.2882 -1.4627 -1.4627 -1.3206 -1.3206 -1.2929 -1.2929 -1.2710 -1.2710 -1.2123 -1.2123 -0.9631 -0.9631 -0.5142 -0.5142 -0.1262 -0.1262 -0.1216 -0.1216 -0.0076 -0.0076 1.1599 1.1599 1.1739 1.1739 1.3306 1.3306 1.4399 1.4399 1.5726 1.5726 1.7580 1.7580 1.8373 1.8373 1.8438 1.8438 3.0497 3.0497 3.0939 3.0939 5.9628 5.9628 6.1553 6.1553 6.3443 6.3443 6.4403 6.4403 6.4788 6.4788 6.5560 6.5560 6.7978 6.7978 6.9305 6.9305 7.0538 7.0538 7.0666 7.0666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228-0.6731 ( 12698 PWs) bands (ev): -18.6209 -18.6209 -18.6192 -18.6192 -18.6091 -18.6091 -18.6086 -18.6086 -14.7285 -14.7285 -14.7184 -14.7184 -12.6139 -12.6139 -12.5870 -12.5870 -12.0076 -12.0076 -11.9702 -11.9702 -10.5312 -10.5312 -10.4401 -10.4401 -9.2198 -9.2198 -9.2006 -9.2006 -6.3271 -6.3271 -6.1630 -6.1630 -6.0835 -6.0835 -6.0184 -6.0184 -5.3834 -5.3834 -5.2952 -5.2952 -3.5623 -3.5623 -3.4579 -3.4579 -3.4274 -3.4274 -3.3958 -3.3958 -3.2998 -3.2998 -2.9443 -2.9443 -2.9144 -2.9144 -2.8189 -2.8189 -2.6001 -2.6001 -2.5420 -2.5420 -2.4425 -2.4425 -2.3532 -2.3532 -1.4511 -1.4511 -1.3378 -1.3378 -1.3140 -1.3140 -1.2746 -1.2746 -1.1993 -1.1993 -0.9515 -0.9515 -0.5193 -0.5193 -0.1772 -0.1772 -0.0318 -0.0318 -0.0208 -0.0208 1.0137 1.0137 1.1505 1.1505 1.3097 1.3097 1.4080 1.4080 1.5998 1.5998 1.6539 1.6539 1.8053 1.8053 1.9497 1.9497 3.0995 3.0995 3.1049 3.1049 5.9379 5.9379 6.1419 6.1419 6.3053 6.3053 6.3425 6.3425 6.5230 6.5230 6.7115 6.7115 6.7893 6.7893 6.8177 6.8177 7.0915 7.0915 7.1038 7.1038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3842 0.3349 ( 12690 PWs) bands (ev): -18.6130 -18.6130 -18.6084 -18.6084 -18.6049 -18.6049 -18.6024 -18.6024 -14.6981 -14.6981 -14.6852 -14.6852 -12.6030 -12.6030 -12.5872 -12.5872 -11.9550 -11.9550 -11.9393 -11.9393 -10.5114 -10.5114 -10.4320 -10.4320 -9.2422 -9.2422 -9.2236 -9.2236 -6.2686 -6.2686 -6.1397 -6.1397 -6.1132 -6.1132 -6.0453 -6.0453 -5.4035 -5.4035 -5.3285 -5.3285 -3.6402 -3.6402 -3.5618 -3.5618 -3.5040 -3.5040 -3.4462 -3.4462 -3.2637 -3.2637 -3.0788 -3.0788 -2.9068 -2.9068 -2.8783 -2.8783 -2.7362 -2.7362 -2.6257 -2.6257 -2.4381 -2.4381 -2.3401 -2.3401 -1.4227 -1.4227 -1.4039 -1.4039 -1.3919 -1.3919 -1.2210 -1.2210 -1.1016 -1.1016 -1.0090 -1.0090 -0.5641 -0.5641 -0.4814 -0.4814 -0.1361 -0.1361 -0.1181 -0.1181 1.0065 1.0065 1.0514 1.0514 1.2493 1.2493 1.3629 1.3629 1.6004 1.6004 1.6116 1.6116 1.7057 1.7057 1.9483 1.9483 3.1244 3.1244 3.1809 3.1809 5.7545 5.7545 6.1683 6.1683 6.2687 6.2687 6.3653 6.3653 6.4905 6.4905 6.6016 6.6016 6.6106 6.6106 6.9482 6.9482 7.1760 7.1760 7.2447 7.2447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3842 0.7847 ( 12730 PWs) bands (ev): -18.6165 -18.6165 -18.6152 -18.6152 -18.5988 -18.5988 -18.5986 -18.5986 -14.6908 -14.6908 -14.6843 -14.6843 -12.6109 -12.6109 -12.6033 -12.6033 -11.9477 -11.9477 -11.9401 -11.9401 -10.5012 -10.5012 -10.4615 -10.4615 -9.2156 -9.2156 -9.2062 -9.2062 -6.2758 -6.2758 -6.2084 -6.2084 -6.0394 -6.0394 -6.0178 -6.0178 -5.3688 -5.3688 -5.3181 -5.3181 -3.6152 -3.6152 -3.5984 -3.5984 -3.5966 -3.5966 -3.4717 -3.4717 -3.2494 -3.2494 -3.0575 -3.0575 -3.0139 -3.0139 -2.8941 -2.8941 -2.7317 -2.7317 -2.6982 -2.6982 -2.3308 -2.3308 -2.3284 -2.3284 -1.4570 -1.4570 -1.4031 -1.4031 -1.3317 -1.3317 -1.2684 -1.2684 -1.1477 -1.1477 -1.0449 -1.0449 -0.4158 -0.4158 -0.3700 -0.3700 -0.2344 -0.2344 -0.2202 -0.2202 1.1379 1.1379 1.1409 1.1409 1.3398 1.3398 1.3689 1.3689 1.4900 1.4900 1.5821 1.5821 1.7973 1.7973 1.9027 1.9027 3.0994 3.0994 3.1362 3.1362 5.8811 5.8811 6.0414 6.0414 6.3485 6.3485 6.3925 6.3925 6.5555 6.5555 6.6777 6.6777 6.7347 6.7347 6.8284 6.8284 7.0994 7.0994 7.1284 7.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12643 PWs) bands (ev): -18.6525 -18.6525 -18.6462 -18.6462 -18.6238 -18.6238 -18.6223 -18.6223 -14.8137 -14.8137 -14.8118 -14.8118 -12.6400 -12.6400 -12.6075 -12.6075 -12.1310 -12.1310 -12.0784 -12.0784 -10.5714 -10.5714 -10.5020 -10.5020 -9.1484 -9.1484 -9.1362 -9.1362 -6.4342 -6.4342 -6.3001 -6.3001 -5.9624 -5.9624 -5.9584 -5.9584 -5.2740 -5.2740 -5.2163 -5.2163 -3.5412 -3.5412 -3.5032 -3.5032 -3.4593 -3.4593 -3.2430 -3.2430 -3.0545 -3.0545 -2.9347 -2.9347 -2.4418 -2.4418 -2.3858 -2.3858 -2.2757 -2.2757 -2.2533 -2.2533 -2.1294 -2.1294 -2.1110 -2.1110 -1.4859 -1.4859 -1.4781 -1.4781 -1.1582 -1.1582 -1.1510 -1.1510 -1.1409 -1.1409 -0.9557 -0.9557 -0.4578 -0.4578 -0.0558 -0.0558 0.9097 0.9097 0.9966 0.9966 1.0287 1.0287 1.1140 1.1140 1.2039 1.2039 1.5201 1.5201 1.7175 1.7175 1.8049 1.8049 1.8860 1.8860 1.9128 1.9128 2.8683 2.8683 2.8898 2.8898 6.1809 6.1809 6.2724 6.2724 6.4164 6.4164 6.4773 6.4773 6.5905 6.5905 6.6424 6.6424 6.6646 6.6646 6.7941 6.7941 6.8824 6.8824 6.9039 6.9039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4498 ( 12661 PWs) bands (ev): -18.6452 -18.6452 -18.6409 -18.6409 -18.6294 -18.6294 -18.6290 -18.6290 -14.8178 -14.8178 -14.8168 -14.8168 -12.6186 -12.6186 -12.6021 -12.6021 -12.1222 -12.1222 -12.0959 -12.0959 -10.5442 -10.5442 -10.5099 -10.5099 -9.1674 -9.1674 -9.1612 -9.1612 -6.3615 -6.3615 -6.2905 -6.2905 -6.0366 -6.0366 -6.0038 -6.0038 -5.2985 -5.2985 -5.2726 -5.2726 -3.4692 -3.4692 -3.4635 -3.4635 -3.3773 -3.3773 -3.1685 -3.1685 -2.9605 -2.9605 -2.8736 -2.8736 -2.5364 -2.5364 -2.5037 -2.5037 -2.2687 -2.2687 -2.2440 -2.2440 -2.1049 -2.1049 -2.0970 -2.0970 -1.4407 -1.4407 -1.3979 -1.3979 -1.2578 -1.2578 -1.1734 -1.1734 -1.1496 -1.1496 -1.0799 -1.0799 -0.3432 -0.3432 -0.1404 -0.1404 0.9541 0.9541 0.9943 0.9943 1.0222 1.0222 1.0840 1.0840 1.1767 1.1767 1.2815 1.2815 1.7499 1.7499 1.8286 1.8286 1.8831 1.8831 1.9566 1.9566 2.9166 2.9166 2.9284 2.9284 6.1938 6.1938 6.2690 6.2690 6.4781 6.4781 6.4894 6.4894 6.5748 6.5748 6.6082 6.6082 6.6479 6.6479 6.7183 6.7183 6.8822 6.8822 6.9176 6.9176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614-0.1116 ( 12663 PWs) bands (ev): -18.6427 -18.6427 -18.6375 -18.6375 -18.6183 -18.6183 -18.6174 -18.6174 -14.7837 -14.7837 -14.7835 -14.7835 -12.6268 -12.6268 -12.6038 -12.6038 -12.0870 -12.0870 -12.0475 -12.0475 -10.5426 -10.5426 -10.4978 -10.4978 -9.1681 -9.1681 -9.1608 -9.1608 -6.3723 -6.3723 -6.2799 -6.2799 -6.0060 -6.0060 -5.9766 -5.9766 -5.2971 -5.2971 -5.2708 -5.2708 -3.5247 -3.5247 -3.5115 -3.5115 -3.3670 -3.3670 -3.1667 -3.1667 -2.9982 -2.9982 -2.9152 -2.9152 -2.7866 -2.7866 -2.7223 -2.7223 -2.4611 -2.4611 -2.4083 -2.4083 -2.2037 -2.2037 -2.1906 -2.1906 -1.4729 -1.4729 -1.4205 -1.4205 -1.2669 -1.2669 -1.2003 -1.2003 -1.0870 -1.0870 -0.9928 -0.9928 -0.3783 -0.3783 -0.0964 -0.0964 0.4961 0.4961 0.5398 0.5398 1.0948 1.0948 1.2274 1.2274 1.2454 1.2454 1.3917 1.3917 1.7616 1.7616 1.7747 1.7747 1.8693 1.8693 1.9202 1.9202 2.9798 2.9798 2.9911 2.9911 6.1027 6.1027 6.1975 6.1975 6.3132 6.3132 6.4341 6.4341 6.5525 6.5525 6.6957 6.6957 6.7679 6.7679 6.8757 6.8757 6.9250 6.9250 6.9430 6.9430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614 0.3382 ( 12665 PWs) bands (ev): -18.6417 -18.6417 -18.6369 -18.6369 -18.6190 -18.6190 -18.6183 -18.6183 -14.7854 -14.7854 -14.7825 -14.7825 -12.6279 -12.6279 -12.6021 -12.6021 -12.0880 -12.0880 -12.0469 -12.0469 -10.5489 -10.5489 -10.4884 -10.4884 -9.1703 -9.1703 -9.1592 -9.1592 -6.3894 -6.3894 -6.2727 -6.2727 -5.9960 -5.9960 -5.9781 -5.9781 -5.3033 -5.3033 -5.2498 -5.2498 -3.5444 -3.5444 -3.4944 -3.4944 -3.4456 -3.4456 -3.2289 -3.2289 -3.0031 -3.0031 -2.8706 -2.8706 -2.7414 -2.7414 -2.7126 -2.7126 -2.3895 -2.3895 -2.3523 -2.3523 -2.2590 -2.2590 -2.2430 -2.2430 -1.4675 -1.4675 -1.4567 -1.4567 -1.1861 -1.1861 -1.1629 -1.1629 -1.1242 -1.1242 -0.9672 -0.9672 -0.4466 -0.4466 -0.1091 -0.1091 0.5016 0.5016 0.5565 0.5565 1.1166 1.1166 1.1973 1.1973 1.2459 1.2459 1.4612 1.4612 1.7012 1.7012 1.7570 1.7570 1.8944 1.8944 1.9212 1.9212 2.9686 2.9686 2.9787 2.9787 6.2063 6.2063 6.2822 6.2822 6.3050 6.3050 6.4548 6.4548 6.5547 6.5547 6.5857 6.5857 6.7277 6.7277 6.7872 6.7872 6.9078 6.9078 6.9931 6.9931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4614-0.5614 ( 12671 PWs) bands (ev): -18.6327 -18.6327 -18.6311 -18.6311 -18.6263 -18.6263 -18.6254 -18.6254 -14.7897 -14.7897 -14.7867 -14.7867 -12.6036 -12.6036 -12.6006 -12.6006 -12.0725 -12.0725 -12.0706 -12.0706 -10.5177 -10.5177 -10.5020 -10.5020 -9.1884 -9.1884 -9.1846 -9.1846 -6.3014 -6.3014 -6.2716 -6.2716 -6.0586 -6.0586 -6.0389 -6.0389 -5.3276 -5.3276 -5.3015 -5.3015 -3.4770 -3.4770 -3.4408 -3.4408 -3.2675 -3.2675 -3.1638 -3.1638 -2.9898 -2.9898 -2.9477 -2.9477 -2.7387 -2.7387 -2.7070 -2.7070 -2.4366 -2.4366 -2.3863 -2.3863 -2.2473 -2.2473 -2.2329 -2.2329 -1.3774 -1.3774 -1.3510 -1.3510 -1.2628 -1.2628 -1.2020 -1.2020 -1.1511 -1.1511 -1.1393 -1.1393 -0.2827 -0.2827 -0.2317 -0.2317 0.5313 0.5313 0.5585 0.5585 1.0926 1.0926 1.1238 1.1238 1.2057 1.2057 1.2667 1.2667 1.7648 1.7648 1.8282 1.8282 1.8627 1.8627 1.9391 1.9391 3.0128 3.0128 3.0263 3.0263 6.0981 6.0981 6.2247 6.2247 6.3977 6.3977 6.4152 6.4152 6.5580 6.5580 6.5869 6.5869 6.7836 6.7836 6.8150 6.8150 6.9219 6.9219 7.0237 7.0237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228-0.2233 ( 12694 PWs) bands (ev): -18.6227 -18.6227 -18.6195 -18.6195 -18.6081 -18.6081 -18.6076 -18.6076 -14.7253 -14.7253 -14.7209 -14.7209 -12.6022 -12.6022 -12.5994 -12.5994 -11.9934 -11.9934 -11.9841 -11.9841 -10.4924 -10.4924 -10.4830 -10.4830 -9.2115 -9.2115 -9.2079 -9.2079 -6.2529 -6.2529 -6.2411 -6.2411 -6.0547 -6.0547 -6.0435 -6.0435 -5.3552 -5.3552 -5.3300 -5.3300 -3.5377 -3.5377 -3.4908 -3.4908 -3.3832 -3.3832 -3.3223 -3.3223 -3.1312 -3.1312 -3.1044 -3.1044 -2.9856 -2.9856 -2.8987 -2.8987 -2.6102 -2.6102 -2.5988 -2.5988 -2.3527 -2.3527 -2.3441 -2.3441 -1.4434 -1.4434 -1.4028 -1.4028 -1.3042 -1.3042 -1.2401 -1.2401 -1.1177 -1.1177 -1.0842 -1.0842 -0.3136 -0.3136 -0.2618 -0.2618 -0.0802 -0.0802 -0.0215 -0.0215 1.1170 1.1170 1.2094 1.2094 1.2344 1.2344 1.3178 1.3178 1.6090 1.6090 1.6641 1.6641 1.7998 1.7998 1.8786 1.8786 3.1379 3.1379 3.1560 3.1560 5.9048 5.9048 6.0949 6.0949 6.2214 6.2214 6.3516 6.3516 6.5439 6.5439 6.6619 6.6619 6.8111 6.8111 6.9689 6.9689 7.0357 7.0357 7.1204 7.1204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228 0.2265 ( 12690 PWs) bands (ev): -18.6266 -18.6266 -18.6234 -18.6234 -18.6044 -18.6044 -18.6037 -18.6037 -14.7194 -14.7194 -14.7187 -14.7187 -12.6211 -12.6211 -12.6051 -12.6051 -11.9991 -11.9991 -11.9709 -11.9709 -10.5149 -10.5149 -10.4785 -10.4785 -9.1907 -9.1907 -9.1847 -9.1847 -6.3178 -6.3178 -6.2412 -6.2412 -6.0108 -6.0108 -5.9943 -5.9943 -5.3303 -5.3303 -5.3034 -5.3034 -3.5650 -3.5650 -3.5463 -3.5463 -3.3525 -3.3525 -3.3471 -3.3471 -3.2580 -3.2580 -3.1251 -3.1251 -2.9936 -2.9936 -2.9758 -2.9758 -2.6130 -2.6130 -2.5888 -2.5888 -2.2940 -2.2940 -2.2772 -2.2772 -1.4766 -1.4766 -1.4038 -1.4038 -1.2918 -1.2918 -1.2779 -1.2779 -1.1391 -1.1391 -1.0276 -1.0276 -0.3709 -0.3709 -0.1655 -0.1655 -0.0769 -0.0769 -0.0420 -0.0420 1.2031 1.2031 1.2381 1.2381 1.3152 1.3152 1.3981 1.3981 1.5762 1.5762 1.6766 1.6766 1.8068 1.8068 1.8343 1.8343 3.0844 3.0844 3.1086 3.1086 6.0022 6.0022 6.1069 6.1069 6.2678 6.2678 6.3319 6.3319 6.5842 6.5842 6.6788 6.6788 6.8045 6.8045 6.8899 6.8899 7.0326 7.0326 7.0829 7.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9228-0.6731 ( 12713 PWs) bands (ev): -18.6203 -18.6203 -18.6194 -18.6194 -18.6092 -18.6092 -18.6090 -18.6090 -14.7260 -14.7260 -14.7209 -14.7209 -12.6072 -12.6072 -12.5938 -12.5938 -11.9983 -11.9983 -11.9796 -11.9796 -10.5089 -10.5089 -10.4633 -10.4633 -9.2149 -9.2149 -9.2053 -9.2053 -6.2950 -6.2950 -6.2150 -6.2150 -6.0570 -6.0570 -6.0261 -6.0261 -5.3568 -5.3568 -5.3143 -5.3143 -3.5498 -3.5498 -3.4933 -3.4933 -3.4025 -3.4025 -3.3974 -3.3974 -3.2506 -3.2506 -3.0522 -3.0522 -2.9005 -2.9005 -2.8337 -2.8337 -2.5911 -2.5911 -2.5501 -2.5501 -2.3953 -2.3953 -2.3619 -2.3619 -1.4607 -1.4607 -1.4042 -1.4042 -1.2545 -1.2545 -1.2091 -1.2091 -1.1771 -1.1771 -1.0216 -1.0216 -0.4219 -0.4219 -0.2235 -0.2235 -0.0707 -0.0707 -0.0289 -0.0289 1.1294 1.1294 1.1831 1.1831 1.2669 1.2669 1.3737 1.3737 1.5482 1.5482 1.6511 1.6511 1.8042 1.8042 1.8793 1.8793 3.1322 3.1322 3.1428 3.1428 5.9851 5.9851 6.1201 6.1201 6.2730 6.2730 6.3953 6.3953 6.4728 6.4728 6.6100 6.6100 6.8485 6.8485 6.9153 6.9153 6.9987 6.9987 7.1709 7.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3842 0.3349 ( 12700 PWs) bands (ev): -18.6119 -18.6119 -18.6096 -18.6096 -18.6043 -18.6043 -18.6030 -18.6030 -14.6949 -14.6949 -14.6884 -14.6884 -12.5989 -12.5989 -12.5910 -12.5910 -11.9514 -11.9514 -11.9435 -11.9435 -10.4916 -10.4916 -10.4519 -10.4519 -9.2377 -9.2377 -9.2284 -9.2284 -6.2443 -6.2443 -6.1822 -6.1822 -6.0872 -6.0872 -6.0543 -6.0543 -5.3813 -5.3813 -5.3455 -5.3455 -3.6237 -3.6237 -3.5814 -3.5814 -3.5127 -3.5127 -3.4729 -3.4729 -3.1638 -3.1638 -3.0789 -3.0789 -2.9632 -2.9632 -2.9546 -2.9546 -2.6952 -2.6952 -2.6246 -2.6246 -2.3978 -2.3978 -2.3544 -2.3544 -1.4561 -1.4561 -1.4378 -1.4378 -1.3072 -1.3072 -1.1747 -1.1747 -1.1636 -1.1636 -1.0583 -1.0583 -0.4366 -0.4366 -0.3944 -0.3944 -0.2242 -0.2242 -0.2149 -0.2149 1.0842 1.0842 1.1433 1.1433 1.1897 1.1897 1.3520 1.3520 1.5461 1.5461 1.5602 1.5602 1.7489 1.7489 1.8535 1.8535 3.1799 3.1799 3.2104 3.2104 5.8282 5.8282 6.0451 6.0451 6.2261 6.2261 6.3698 6.3698 6.4664 6.4664 6.5922 6.5922 6.8963 6.8963 6.9253 6.9253 7.0719 7.0719 7.2025 7.2025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3842 0.7847 ( 12691 PWs) bands (ev): -18.6160 -18.6160 -18.6154 -18.6154 -18.5989 -18.5989 -18.5988 -18.5988 -14.6892 -14.6892 -14.6859 -14.6859 -12.6090 -12.6090 -12.6052 -12.6052 -11.9457 -11.9457 -11.9419 -11.9419 -10.4916 -10.4916 -10.4717 -10.4717 -9.2131 -9.2131 -9.2084 -9.2084 -6.2554 -6.2554 -6.2198 -6.2198 -6.0396 -6.0396 -6.0279 -6.0279 -5.3593 -5.3593 -5.3334 -5.3334 -3.6124 -3.6124 -3.5962 -3.5962 -3.5519 -3.5519 -3.5046 -3.5046 -3.2116 -3.2116 -3.1102 -3.1102 -2.9804 -2.9804 -2.9174 -2.9174 -2.7145 -2.7145 -2.7024 -2.7024 -2.3324 -2.3324 -2.3266 -2.3266 -1.4820 -1.4820 -1.4743 -1.4743 -1.2889 -1.2889 -1.2019 -1.2019 -1.1706 -1.1706 -1.1273 -1.1273 -0.3439 -0.3439 -0.3180 -0.3180 -0.2655 -0.2655 -0.2217 -0.2217 1.1745 1.1745 1.2213 1.2213 1.2860 1.2860 1.3408 1.3408 1.4869 1.4869 1.5696 1.5696 1.7737 1.7737 1.8342 1.8342 3.1455 3.1455 3.1634 3.1634 5.9218 5.9218 6.0401 6.0401 6.2184 6.2184 6.3289 6.3289 6.5145 6.5145 6.6721 6.6721 6.8519 6.8519 6.9946 6.9946 7.0083 7.0083 7.1627 7.1627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0276 ev ! total energy = -396.11446308 Ry Harris-Foulkes estimate = -396.11446308 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.60226068 Ry hartree contribution = 136.45068006 Ry xc contribution = -107.15056799 Ry ewald contribution = -236.81231447 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file C2S2O.save init_run : 4.69s CPU 4.88s WALL ( 1 calls) electrons : 139.12s CPU 140.54s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.12s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 120.80s CPU 121.94s WALL ( 11 calls) sum_band : 16.53s CPU 16.75s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 1.61s CPU 1.65s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.29s WALL ( 460 calls) cegterg : 116.62s CPU 117.63s WALL ( 220 calls) Called by sum_band: sum_band:bec : 2.54s CPU 2.49s WALL ( 220 calls) addusdens : 0.81s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 72.48s CPU 73.51s WALL ( 939 calls) s_psi : 8.80s CPU 8.94s WALL ( 939 calls) g_psi : 0.12s CPU 0.11s WALL ( 699 calls) cdiaghg : 25.33s CPU 25.42s WALL ( 919 calls) cegterg:over : 5.44s CPU 5.34s WALL ( 699 calls) cegterg:upda : 3.72s CPU 3.73s WALL ( 699 calls) cegterg:last : 1.36s CPU 1.34s WALL ( 220 calls) cdiaghg:chol : 1.10s CPU 1.21s WALL ( 919 calls) cdiaghg:inve : 0.80s CPU 0.88s WALL ( 919 calls) cdiaghg:para : 2.06s CPU 1.81s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 55.87s CPU 56.83s WALL ( 939 calls) h_psi:vnl : 16.42s CPU 16.48s WALL ( 939 calls) add_vuspsi : 8.37s CPU 8.39s WALL ( 939 calls) General routines calbec : 10.74s CPU 10.84s WALL ( 1159 calls) fft : 0.27s CPU 0.29s WALL ( 356 calls) ffts : 0.05s CPU 0.03s WALL ( 92 calls) fftw : 62.20s CPU 63.28s WALL ( 373576 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 40.16s CPU 40.54s WALL ( 374024 calls) PWSCF : 2m31.47s CPU 2m35.46s WALL This run was terminated on: 4:27:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=