Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:35 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 39 22 6 2271 950 141 Max 40 23 7 2280 975 149 Sum 2879 1617 453 163933 69159 10339 bravais-lattice index = 14 lattice parameter (alat) = 10.9276 a.u. unit-cell volume = 1640.7247 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 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)= 10.927555 celldm(2)= 1.000000 celldm(3)= 1.361270 celldm(4)= 0.011900 celldm(5)= 0.011900 celldm(6)= 0.382932 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.382932 0.923776 0.000000 ) a(3) = ( 0.016200 0.010821 1.361131 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.414529 -0.008606 ) b(2) = ( 0.000000 1.082513 -0.008606 ) b(3) = ( 0.000000 0.000000 0.734683 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2448944), wk = 0.0416667 k( 3) = ( 0.0000000 0.2706283 -0.0021515), wk = 0.0416667 k( 4) = ( 0.0000000 0.2706283 0.2427429), wk = 0.0416667 k( 5) = ( 0.0000000 0.2706283 -0.2470459), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5412565 0.0043030), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5412565 0.2491974), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1036323 -0.0021515), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1036323 0.2427429), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1036323 -0.2470459), wk = 0.0416667 k( 11) = ( 0.2500000 0.1669959 -0.0043030), wk = 0.0416667 k( 12) = ( 0.2500000 0.1669959 0.2405914), wk = 0.0416667 k( 13) = ( 0.2500000 0.1669959 -0.2491974), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6448889 0.0021515), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6448889 0.2470459), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6448889 -0.2427429), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3742606 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3742606 0.2448944), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3742606 -0.2448944), wk = 0.0416667 k( 20) = ( -0.5000000 0.2072646 0.0043030), wk = 0.0208333 k( 21) = ( -0.5000000 0.2072646 0.2491974), wk = 0.0416667 k( 22) = ( -0.5000000 0.4778929 0.0021515), wk = 0.0416667 k( 23) = ( -0.5000000 0.4778929 0.2470459), wk = 0.0416667 k( 24) = ( -0.5000000 0.4778929 -0.2427429), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3339919 0.0086061), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3339919 0.2535005), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 163933 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 69159 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 258, 96) NL pseudopotentials 0.62 Mb ( 129, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.02 Mb ( 2237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 258, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.93 Mb ( 316, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 79.98997, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 19.6 secs total energy = -364.74170360 Ry Harris-Foulkes estimate = -366.44587240 Ry estimated scf accuracy < 2.30249348 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 5.4 total cpu time spent up to now is 32.7 secs total energy = -364.87025419 Ry Harris-Foulkes estimate = -366.94004479 Ry estimated scf accuracy < 4.83367898 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.4 total cpu time spent up to now is 42.7 secs total energy = -365.77831801 Ry Harris-Foulkes estimate = -365.88096145 Ry estimated scf accuracy < 0.22278896 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 5.4 total cpu time spent up to now is 54.5 secs total energy = -365.83210549 Ry Harris-Foulkes estimate = -365.84392175 Ry estimated scf accuracy < 0.02550563 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 4.2 total cpu time spent up to now is 64.4 secs total energy = -365.83813349 Ry Harris-Foulkes estimate = -365.83879950 Ry estimated scf accuracy < 0.00170950 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 7.3 total cpu time spent up to now is 78.7 secs total energy = -365.83860603 Ry Harris-Foulkes estimate = -365.83860591 Ry estimated scf accuracy < 0.00003530 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 3.3 total cpu time spent up to now is 87.9 secs total energy = -365.83861760 Ry Harris-Foulkes estimate = -365.83861751 Ry estimated scf accuracy < 0.00000234 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.8 total cpu time spent up to now is 98.5 secs total energy = -365.83861847 Ry Harris-Foulkes estimate = -365.83861871 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 3.1 total cpu time spent up to now is 107.5 secs total energy = -365.83861862 Ry Harris-Foulkes estimate = -365.83861874 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.9 total cpu time spent up to now is 115.6 secs total energy = -365.83861869 Ry Harris-Foulkes estimate = -365.83861869 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.7 total cpu time spent up to now is 125.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8607 PWs) bands (ev): -36.0018 -36.0018 -35.9988 -35.9988 -17.2714 -17.2714 -17.2572 -17.2572 -16.9104 -16.9104 -16.9063 -16.9063 -16.8849 -16.8849 -16.8320 -16.8320 -14.0567 -14.0567 -13.8340 -13.8340 -13.8207 -13.8207 -13.7278 -13.7278 -9.8905 -9.8905 -9.8792 -9.8792 -9.7055 -9.7055 -9.5943 -9.5943 -2.9538 -2.9538 -2.9131 -2.9131 -2.5370 -2.5370 -2.5165 -2.5165 -1.1914 -1.1914 -1.1830 -1.1830 -0.8718 -0.8718 -0.8691 -0.8691 -0.7249 -0.7249 -0.6243 -0.6243 -0.3728 -0.3728 -0.2565 -0.2565 -0.2356 -0.2356 0.1955 0.1955 0.2083 0.2083 0.5281 0.5281 1.6957 1.6957 2.0293 2.0293 2.2434 2.2434 2.8418 2.8418 2.9164 2.9164 3.0481 3.0481 3.1051 3.1051 3.5019 3.5019 7.5671 7.5671 7.8912 7.8912 8.1198 8.1198 8.3330 8.3330 8.3332 8.3332 8.5177 8.5177 8.6553 8.6553 8.6612 8.6613 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 8630 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2674 -17.2674 -17.2602 -17.2602 -16.9111 -16.9111 -16.9032 -16.9032 -16.8749 -16.8749 -16.8466 -16.8466 -14.0108 -14.0108 -13.9120 -13.9120 -13.7752 -13.7752 -13.7414 -13.7414 -9.8868 -9.8868 -9.8812 -9.8812 -9.6785 -9.6785 -9.6229 -9.6229 -2.9593 -2.9593 -2.9448 -2.9448 -2.5087 -2.5087 -2.4835 -2.4835 -1.2019 -1.2019 -1.0484 -1.0484 -1.0100 -1.0100 -0.8748 -0.8748 -0.7287 -0.7287 -0.6652 -0.6652 -0.3388 -0.3388 -0.2016 -0.2016 -0.0839 -0.0839 0.0361 0.0361 0.2542 0.2542 0.4200 0.4200 1.7350 1.7350 1.8445 1.8445 2.5582 2.5582 2.7664 2.7664 2.9612 2.9612 3.0428 3.0428 3.0552 3.0552 3.3293 3.3293 7.6801 7.6801 7.9324 7.9324 8.2523 8.2523 8.2739 8.2739 8.3656 8.3656 8.4478 8.4479 8.5040 8.5040 8.6069 8.6069 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 0.0000 0.0000 0.0000 0.0000 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 0.2706-0.0022 ( 8631 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2719 -17.2719 -17.2587 -17.2587 -16.9128 -16.9128 -16.9067 -16.9067 -16.8855 -16.8855 -16.8328 -16.8328 -14.0149 -14.0149 -13.8597 -13.8597 -13.8175 -13.8175 -13.7351 -13.7351 -9.8890 -9.8890 -9.8380 -9.8380 -9.7448 -9.7448 -9.6245 -9.6245 -2.8698 -2.8698 -2.7466 -2.7466 -2.5660 -2.5660 -2.5035 -2.5035 -1.3202 -1.3202 -1.1841 -1.1841 -1.1098 -1.1098 -0.7790 -0.7790 -0.7339 -0.7339 -0.6450 -0.6450 -0.4334 -0.4334 -0.1906 -0.1906 -0.1165 -0.1165 0.1648 0.1648 0.1767 0.1767 0.4407 0.4407 1.8370 1.8370 2.0661 2.0661 2.3693 2.3693 2.7006 2.7006 2.9412 2.9412 3.1131 3.1131 3.2120 3.2120 3.4049 3.4049 7.4941 7.4941 7.6769 7.6769 7.7948 7.7948 8.0709 8.0709 8.2461 8.2461 8.4722 8.4722 8.5078 8.5078 8.7563 8.7564 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 0.0000 0.0000 0.0000 0.0000 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 0.2706 0.2427 ( 8650 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2681 -17.2681 -17.2616 -17.2616 -16.9132 -16.9132 -16.9048 -16.9048 -16.8748 -16.8748 -16.8471 -16.8471 -13.9845 -13.9845 -13.8860 -13.8860 -13.8106 -13.8106 -13.7461 -13.7461 -9.8910 -9.8910 -9.8390 -9.8390 -9.7108 -9.7108 -9.6565 -9.6565 -2.8605 -2.8605 -2.8015 -2.8015 -2.5205 -2.5205 -2.4844 -2.4844 -1.2860 -1.2860 -1.2188 -1.2188 -0.9850 -0.9850 -0.8236 -0.8236 -0.7421 -0.7421 -0.6166 -0.6166 -0.3822 -0.3822 -0.2685 -0.2685 -0.2241 -0.2241 0.0918 0.0918 0.2349 0.2349 0.4469 0.4469 1.8246 1.8246 1.9981 1.9981 2.4593 2.4593 2.8049 2.8049 3.0067 3.0067 3.0774 3.0774 3.1841 3.1841 3.2199 3.2199 7.5696 7.5696 7.7535 7.7535 7.9095 7.9095 8.0379 8.0379 8.2646 8.2646 8.3657 8.3657 8.4314 8.4314 8.6940 8.6940 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 0.0000 0.0000 0.0000 0.0000 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 0.2706-0.2470 ( 8647 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2683 -17.2683 -17.2615 -17.2615 -16.9132 -16.9132 -16.9048 -16.9048 -16.8752 -16.8752 -16.8467 -16.8467 -13.9724 -13.9724 -13.9163 -13.9163 -13.7839 -13.7839 -13.7545 -13.7545 -9.8771 -9.8771 -9.8570 -9.8570 -9.7150 -9.7150 -9.6484 -9.6484 -2.8584 -2.8584 -2.7623 -2.7623 -2.5693 -2.5693 -2.4831 -2.4831 -1.2863 -1.2863 -1.1068 -1.1068 -1.0620 -1.0620 -0.9332 -0.9332 -0.7963 -0.7963 -0.6644 -0.6644 -0.2623 -0.2623 -0.1912 -0.1912 -0.0484 -0.0484 0.0007 0.0007 0.2448 0.2448 0.3400 0.3400 1.7851 1.7851 2.1530 2.1530 2.5014 2.5014 2.6274 2.6274 2.8232 2.8232 3.1157 3.1157 3.1724 3.1724 3.3957 3.3957 7.5442 7.5442 7.6205 7.6205 7.9595 7.9595 8.2126 8.2126 8.2815 8.2815 8.4356 8.4356 8.4496 8.4496 8.5116 8.5116 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5413 0.0043 ( 8642 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2724 -17.2724 -17.2603 -17.2603 -16.9152 -16.9152 -16.9073 -16.9073 -16.8860 -16.8860 -16.8335 -16.8335 -13.9419 -13.9419 -13.9109 -13.9109 -13.8209 -13.8209 -13.7417 -13.7417 -9.8614 -9.8614 -9.8236 -9.8236 -9.7480 -9.7480 -9.6905 -9.6905 -2.6930 -2.6930 -2.6133 -2.6133 -2.5973 -2.5973 -2.4847 -2.4847 -1.4749 -1.4749 -1.2897 -1.2897 -1.0970 -1.0970 -0.9337 -0.9337 -0.7865 -0.7865 -0.7710 -0.7710 -0.1594 -0.1594 -0.1083 -0.1083 -0.0445 -0.0445 0.0464 0.0464 0.1313 0.1313 0.3567 0.3567 2.1472 2.1472 2.1723 2.1723 2.3457 2.3457 2.6954 2.6954 2.7771 2.7771 3.1607 3.1607 3.1755 3.1755 3.4323 3.4323 7.2024 7.2024 7.6451 7.6451 7.6631 7.6631 7.9915 7.9915 8.0932 8.0932 8.2966 8.2966 8.5317 8.5317 8.6735 8.6735 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5413 0.2492 ( 8653 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2690 -17.2690 -17.2628 -17.2628 -16.9153 -16.9153 -16.9065 -16.9065 -16.8749 -16.8749 -16.8471 -16.8471 -13.9398 -13.9398 -13.8823 -13.8823 -13.8363 -13.8363 -13.7564 -13.7564 -9.8711 -9.8711 -9.7943 -9.7943 -9.7547 -9.7547 -9.7057 -9.7057 -2.6940 -2.6940 -2.6139 -2.6139 -2.5911 -2.5911 -2.4640 -2.4640 -1.4891 -1.4891 -1.2264 -1.2264 -1.2152 -1.2152 -0.8056 -0.8056 -0.7408 -0.7408 -0.5500 -0.5500 -0.3578 -0.3578 -0.3336 -0.3336 -0.1693 -0.1693 0.1297 0.1297 0.1826 0.1826 0.4026 0.4026 2.0579 2.0579 2.2038 2.2038 2.3178 2.3178 2.7089 2.7089 2.9114 2.9114 3.0571 3.0571 3.2016 3.2016 3.4088 3.4088 7.1852 7.1852 7.4688 7.4688 7.9056 7.9056 8.0303 8.0303 8.1551 8.1551 8.3409 8.3409 8.4083 8.4083 8.5232 8.5233 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1036-0.0022 ( 8631 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2719 -17.2719 -17.2587 -17.2587 -16.9128 -16.9128 -16.9067 -16.9067 -16.8855 -16.8855 -16.8328 -16.8328 -14.0149 -14.0149 -13.8597 -13.8597 -13.8174 -13.8174 -13.7351 -13.7351 -9.8890 -9.8890 -9.8380 -9.8380 -9.7448 -9.7448 -9.6245 -9.6245 -2.8698 -2.8698 -2.7466 -2.7466 -2.5660 -2.5660 -2.5035 -2.5035 -1.3202 -1.3202 -1.1841 -1.1841 -1.1098 -1.1098 -0.7791 -0.7791 -0.7339 -0.7339 -0.6450 -0.6450 -0.4334 -0.4334 -0.1906 -0.1906 -0.1165 -0.1165 0.1648 0.1648 0.1767 0.1767 0.4406 0.4406 1.8370 1.8370 2.0661 2.0661 2.3693 2.3693 2.7006 2.7006 2.9412 2.9412 3.1131 3.1131 3.2120 3.2120 3.4049 3.4049 7.4941 7.4941 7.6769 7.6769 7.7948 7.7948 8.0709 8.0709 8.2461 8.2461 8.4722 8.4722 8.5078 8.5078 8.7563 8.7563 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1036 0.2427 ( 8650 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2681 -17.2681 -17.2616 -17.2616 -16.9132 -16.9132 -16.9048 -16.9048 -16.8748 -16.8748 -16.8471 -16.8471 -13.9846 -13.9846 -13.8860 -13.8860 -13.8106 -13.8106 -13.7461 -13.7461 -9.8910 -9.8910 -9.8390 -9.8390 -9.7108 -9.7108 -9.6565 -9.6565 -2.8605 -2.8605 -2.8015 -2.8015 -2.5205 -2.5205 -2.4844 -2.4844 -1.2860 -1.2860 -1.2188 -1.2188 -0.9850 -0.9850 -0.8236 -0.8236 -0.7422 -0.7422 -0.6165 -0.6165 -0.3821 -0.3821 -0.2685 -0.2685 -0.2241 -0.2241 0.0918 0.0918 0.2349 0.2349 0.4469 0.4469 1.8246 1.8246 1.9981 1.9981 2.4593 2.4593 2.8049 2.8049 3.0067 3.0067 3.0774 3.0774 3.1841 3.1841 3.2199 3.2199 7.5696 7.5696 7.7535 7.7535 7.9095 7.9095 8.0379 8.0379 8.2646 8.2646 8.3657 8.3657 8.4314 8.4314 8.6940 8.6940 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1036-0.2470 ( 8647 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2683 -17.2683 -17.2615 -17.2615 -16.9132 -16.9132 -16.9048 -16.9048 -16.8752 -16.8752 -16.8467 -16.8467 -13.9724 -13.9724 -13.9163 -13.9163 -13.7838 -13.7838 -13.7546 -13.7546 -9.8771 -9.8771 -9.8570 -9.8570 -9.7150 -9.7150 -9.6484 -9.6484 -2.8584 -2.8584 -2.7623 -2.7623 -2.5693 -2.5693 -2.4831 -2.4831 -1.2863 -1.2863 -1.1069 -1.1069 -1.0620 -1.0620 -0.9332 -0.9332 -0.7963 -0.7963 -0.6644 -0.6644 -0.2623 -0.2623 -0.1913 -0.1913 -0.0484 -0.0484 0.0007 0.0007 0.2448 0.2448 0.3399 0.3399 1.7851 1.7851 2.1530 2.1530 2.5014 2.5014 2.6274 2.6274 2.8232 2.8232 3.1157 3.1157 3.1724 3.1724 3.3957 3.3957 7.5442 7.5442 7.6205 7.6205 7.9595 7.9595 8.2126 8.2126 8.2815 8.2815 8.4356 8.4356 8.4496 8.4496 8.5115 8.5115 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1670-0.0043 ( 8626 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2724 -17.2724 -17.2591 -17.2591 -16.9132 -16.9132 -16.9078 -16.9078 -16.8852 -16.8852 -16.8327 -16.8327 -14.0110 -14.0110 -13.8626 -13.8626 -13.7895 -13.7895 -13.7650 -13.7650 -9.8961 -9.8961 -9.8410 -9.8410 -9.7248 -9.7248 -9.6316 -9.6316 -2.8048 -2.8048 -2.7687 -2.7687 -2.5213 -2.5213 -2.4634 -2.4634 -1.3494 -1.3494 -1.2129 -1.2129 -1.0063 -1.0063 -0.8910 -0.8910 -0.8358 -0.8358 -0.6820 -0.6820 -0.2497 -0.2497 -0.1977 -0.1977 -0.0629 -0.0629 0.0818 0.0818 0.2308 0.2308 0.2451 0.2451 1.6700 1.6700 1.7836 1.7836 2.5566 2.5566 2.9952 2.9952 3.0362 3.0362 3.1140 3.1140 3.3134 3.3134 3.3385 3.3385 7.5678 7.5678 7.7370 7.7370 7.7771 7.7771 7.9890 7.9890 8.0082 8.0082 8.3648 8.3648 8.3908 8.3908 8.4400 8.4400 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1670 0.2406 ( 8646 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2685 -17.2685 -17.2620 -17.2620 -16.9135 -16.9135 -16.9056 -16.9056 -16.8745 -16.8745 -16.8475 -16.8475 -13.9806 -13.9806 -13.8653 -13.8653 -13.8218 -13.8218 -13.7604 -13.7604 -9.8980 -9.8980 -9.8355 -9.8355 -9.6926 -9.6926 -9.6683 -9.6683 -2.8476 -2.8476 -2.8033 -2.8033 -2.5052 -2.5052 -2.3462 -2.3462 -1.2133 -1.2133 -1.1947 -1.1947 -1.1422 -1.1422 -0.9293 -0.9293 -0.7592 -0.7592 -0.5996 -0.5996 -0.3886 -0.3886 -0.3139 -0.3139 -0.1052 -0.1052 -0.0050 -0.0050 0.2276 0.2276 0.3908 0.3908 1.5615 1.5615 2.0456 2.0456 2.7081 2.7081 2.7131 2.7131 2.9215 2.9215 3.0914 3.0914 3.2346 3.2346 3.5059 3.5059 7.6550 7.6550 7.7599 7.7599 7.8251 7.8251 8.0177 8.0177 8.0545 8.0545 8.1334 8.1334 8.3239 8.3239 8.5906 8.5906 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1670-0.2492 ( 8648 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2687 -17.2687 -17.2618 -17.2618 -16.9136 -16.9136 -16.9055 -16.9055 -16.8754 -16.8754 -16.8465 -16.8465 -13.9624 -13.9624 -13.9146 -13.9146 -13.7866 -13.7866 -13.7643 -13.7643 -9.8720 -9.8720 -9.8650 -9.8650 -9.7132 -9.7132 -9.6446 -9.6446 -2.8160 -2.8160 -2.7775 -2.7775 -2.5233 -2.5233 -2.3846 -2.3846 -1.4109 -1.4109 -1.2503 -1.2503 -1.1168 -1.1168 -0.7163 -0.7163 -0.6877 -0.6877 -0.6243 -0.6243 -0.2950 -0.2950 -0.2493 -0.2493 -0.1959 -0.1959 -0.0216 -0.0216 0.2107 0.2107 0.3390 0.3390 1.6149 1.6149 2.0285 2.0285 2.4282 2.4282 2.8830 2.8830 2.9279 2.9279 3.0623 3.0623 3.2471 3.2471 3.5915 3.5915 7.6479 7.6479 7.6943 7.6943 7.7499 7.7499 7.9812 7.9812 8.1286 8.1286 8.1471 8.1471 8.4038 8.4038 8.5334 8.5334 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6449 0.0022 ( 8641 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2729 -17.2729 -17.2606 -17.2606 -16.9156 -16.9156 -16.9083 -16.9083 -16.8858 -16.8858 -16.8334 -16.8334 -13.9463 -13.9463 -13.8907 -13.8907 -13.8218 -13.8218 -13.7574 -13.7574 -9.8816 -9.8816 -9.7981 -9.7981 -9.7554 -9.7554 -9.6852 -9.6852 -2.7051 -2.7051 -2.5896 -2.5896 -2.4855 -2.4855 -2.4379 -2.4379 -1.5868 -1.5868 -1.4235 -1.4235 -1.0520 -1.0520 -0.8982 -0.8982 -0.6813 -0.6813 -0.6526 -0.6526 -0.2826 -0.2826 -0.2039 -0.2039 -0.0690 -0.0690 0.0517 0.0517 0.1032 0.1032 0.3213 0.3213 1.7233 1.7233 2.0504 2.0504 2.6937 2.6937 2.7721 2.7721 2.9296 2.9296 3.2396 3.2396 3.2891 3.2891 3.3909 3.3909 7.3577 7.3577 7.6007 7.6007 7.7174 7.7174 7.8494 7.8494 7.9156 7.9156 8.0958 8.0958 8.1981 8.1981 8.5004 8.5004 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6449 0.2470 ( 8652 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2694 -17.2694 -17.2633 -17.2633 -16.9156 -16.9156 -16.9072 -16.9072 -16.8747 -16.8747 -16.8475 -16.8475 -13.9349 -13.9349 -13.8682 -13.8682 -13.8299 -13.8299 -13.7828 -13.7828 -9.8783 -9.8783 -9.7886 -9.7886 -9.7514 -9.7514 -9.7042 -9.7042 -2.7075 -2.7075 -2.5910 -2.5910 -2.4882 -2.4882 -2.4284 -2.4284 -1.4618 -1.4618 -1.2270 -1.2270 -1.0567 -1.0567 -1.0378 -1.0378 -0.8944 -0.8944 -0.7069 -0.7069 -0.2632 -0.2632 -0.1833 -0.1833 -0.0814 -0.0814 0.0305 0.0305 0.1769 0.1769 0.2961 0.2961 1.7274 1.7274 2.1533 2.1533 2.5648 2.5648 2.6808 2.6808 2.9087 2.9087 3.2857 3.2857 3.3123 3.3123 3.4492 3.4492 7.3332 7.3332 7.6021 7.6021 7.6931 7.6931 7.8942 7.8942 8.0154 8.0154 8.0866 8.0866 8.2380 8.2380 8.3978 8.3978 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6449-0.2427 ( 8644 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2695 -17.2695 -17.2632 -17.2632 -16.9156 -16.9156 -16.9072 -16.9072 -16.8751 -16.8751 -16.8470 -16.8470 -13.9184 -13.9184 -13.8939 -13.8939 -13.8351 -13.8351 -13.7683 -13.7683 -9.8494 -9.8494 -9.8384 -9.8384 -9.7399 -9.7399 -9.6949 -9.6949 -2.7103 -2.7103 -2.5840 -2.5840 -2.4821 -2.4821 -2.4081 -2.4081 -1.4873 -1.4873 -1.3592 -1.3592 -1.3083 -1.3083 -0.7202 -0.7202 -0.6942 -0.6942 -0.4913 -0.4913 -0.4565 -0.4565 -0.3868 -0.3868 -0.0794 -0.0794 0.0798 0.0798 0.1272 0.1272 0.3382 0.3382 1.8328 1.8328 2.0083 2.0083 2.5087 2.5087 2.7376 2.7376 2.9860 2.9860 3.2439 3.2439 3.3160 3.3160 3.4470 3.4470 7.3004 7.3004 7.6002 7.6002 7.6995 7.6995 7.9501 7.9501 8.0031 8.0031 8.1717 8.1717 8.2364 8.2364 8.3124 8.3124 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3743 0.0000 ( 8647 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2724 -17.2724 -17.2603 -17.2603 -16.9152 -16.9152 -16.9072 -16.9072 -16.8862 -16.8862 -16.8335 -16.8335 -13.9587 -13.9587 -13.8696 -13.8696 -13.8499 -13.8499 -13.7371 -13.7371 -9.8577 -9.8577 -9.8171 -9.8171 -9.7731 -9.7731 -9.6753 -9.6753 -2.7031 -2.7031 -2.5888 -2.5888 -2.5618 -2.5618 -2.5231 -2.5231 -1.6178 -1.6178 -1.2135 -1.2135 -1.1958 -1.1958 -0.6814 -0.6814 -0.6553 -0.6553 -0.6127 -0.6127 -0.5522 -0.5522 -0.1969 -0.1969 -0.1912 -0.1912 0.1615 0.1615 0.1820 0.1820 0.4250 0.4250 2.0701 2.0701 2.2754 2.2754 2.3826 2.3826 2.7270 2.7270 2.8744 2.8744 2.9370 2.9370 3.2876 3.2876 3.3430 3.3430 7.1893 7.1893 7.7429 7.7429 7.8206 7.8206 7.9727 7.9727 7.9832 7.9832 8.2591 8.2591 8.5524 8.5525 8.5908 8.5908 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3743 0.2449 ( 8641 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2690 -17.2690 -17.2628 -17.2628 -16.9152 -16.9152 -16.9064 -16.9064 -16.8750 -16.8750 -16.8472 -16.8472 -13.9375 -13.9375 -13.8955 -13.8955 -13.8179 -13.8179 -13.7638 -13.7638 -9.8496 -9.8496 -9.8312 -9.8312 -9.7458 -9.7458 -9.6988 -9.6988 -2.6372 -2.6372 -2.6122 -2.6122 -2.6011 -2.6011 -2.5333 -2.5333 -1.4127 -1.4127 -1.2889 -1.2889 -1.0768 -1.0768 -0.9097 -0.9097 -0.8069 -0.8069 -0.7415 -0.7415 -0.2847 -0.2847 -0.1714 -0.1714 -0.0227 -0.0227 0.0340 0.0340 0.1789 0.1789 0.3354 0.3354 2.0943 2.0943 2.1996 2.1996 2.4722 2.4722 2.6270 2.6270 2.8693 2.8693 2.9772 2.9772 3.2770 3.2770 3.3447 3.3447 7.3215 7.3215 7.6314 7.6314 7.8411 7.8411 8.0336 8.0336 8.1264 8.1264 8.1891 8.1891 8.2591 8.2591 8.4219 8.4219 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3743-0.2449 ( 8641 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2690 -17.2690 -17.2628 -17.2628 -16.9152 -16.9152 -16.9064 -16.9064 -16.8750 -16.8750 -16.8472 -16.8472 -13.9375 -13.9375 -13.8955 -13.8955 -13.8179 -13.8179 -13.7638 -13.7638 -9.8496 -9.8496 -9.8313 -9.8313 -9.7458 -9.7458 -9.6988 -9.6988 -2.6372 -2.6372 -2.6122 -2.6122 -2.6011 -2.6011 -2.5333 -2.5333 -1.4128 -1.4128 -1.2889 -1.2889 -1.0767 -1.0767 -0.9098 -0.9098 -0.8070 -0.8070 -0.7415 -0.7415 -0.2847 -0.2847 -0.1713 -0.1713 -0.0228 -0.0228 0.0340 0.0340 0.1789 0.1789 0.3353 0.3353 2.0943 2.0943 2.1996 2.1996 2.4722 2.4722 2.6270 2.6270 2.8693 2.8693 2.9772 2.9772 3.2770 3.2770 3.3447 3.3447 7.3215 7.3215 7.6314 7.6314 7.8411 7.8411 8.0336 8.0336 8.1264 8.1264 8.1891 8.1891 8.2591 8.2591 8.4219 8.4219 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2073 0.0043 ( 8642 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2724 -17.2724 -17.2603 -17.2603 -16.9152 -16.9152 -16.9073 -16.9073 -16.8860 -16.8860 -16.8335 -16.8335 -13.9419 -13.9419 -13.9108 -13.9108 -13.8208 -13.8208 -13.7417 -13.7417 -9.8615 -9.8615 -9.8236 -9.8236 -9.7480 -9.7480 -9.6906 -9.6906 -2.6929 -2.6929 -2.6133 -2.6133 -2.5973 -2.5973 -2.4847 -2.4847 -1.4749 -1.4749 -1.2898 -1.2898 -1.0970 -1.0970 -0.9337 -0.9337 -0.7866 -0.7866 -0.7710 -0.7710 -0.1593 -0.1593 -0.1083 -0.1083 -0.0445 -0.0445 0.0465 0.0465 0.1313 0.1313 0.3567 0.3567 2.1472 2.1472 2.1723 2.1723 2.3457 2.3457 2.6954 2.6954 2.7771 2.7771 3.1607 3.1607 3.1755 3.1755 3.4323 3.4323 7.2024 7.2024 7.6451 7.6451 7.6632 7.6632 7.9914 7.9914 8.0932 8.0932 8.2967 8.2967 8.5317 8.5317 8.6735 8.6735 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2073 0.2492 ( 8653 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2690 -17.2690 -17.2628 -17.2628 -16.9153 -16.9153 -16.9065 -16.9065 -16.8749 -16.8749 -16.8471 -16.8471 -13.9399 -13.9399 -13.8822 -13.8822 -13.8362 -13.8362 -13.7565 -13.7565 -9.8711 -9.8711 -9.7942 -9.7942 -9.7546 -9.7546 -9.7058 -9.7058 -2.6940 -2.6940 -2.6139 -2.6139 -2.5911 -2.5911 -2.4640 -2.4640 -1.4892 -1.4892 -1.2264 -1.2264 -1.2152 -1.2152 -0.8057 -0.8057 -0.7408 -0.7408 -0.5501 -0.5501 -0.3578 -0.3578 -0.3336 -0.3336 -0.1693 -0.1693 0.1297 0.1297 0.1826 0.1826 0.4025 0.4025 2.0579 2.0579 2.2038 2.2038 2.3178 2.3178 2.7089 2.7089 2.9114 2.9114 3.0571 3.0571 3.2016 3.2016 3.4088 3.4088 7.1851 7.1851 7.4688 7.4688 7.9056 7.9056 8.0303 8.0303 8.1551 8.1551 8.3409 8.3409 8.4084 8.4084 8.5232 8.5232 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.4779 0.0022 ( 8641 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2729 -17.2729 -17.2606 -17.2606 -16.9156 -16.9156 -16.9083 -16.9083 -16.8858 -16.8858 -16.8334 -16.8334 -13.9463 -13.9463 -13.8907 -13.8907 -13.8218 -13.8218 -13.7574 -13.7574 -9.8816 -9.8816 -9.7981 -9.7981 -9.7554 -9.7554 -9.6852 -9.6852 -2.7051 -2.7051 -2.5896 -2.5896 -2.4855 -2.4855 -2.4379 -2.4379 -1.5868 -1.5868 -1.4235 -1.4235 -1.0520 -1.0520 -0.8982 -0.8982 -0.6813 -0.6813 -0.6526 -0.6526 -0.2826 -0.2826 -0.2039 -0.2039 -0.0690 -0.0690 0.0517 0.0517 0.1033 0.1033 0.3213 0.3213 1.7233 1.7233 2.0504 2.0504 2.6936 2.6936 2.7721 2.7721 2.9296 2.9296 3.2396 3.2396 3.2891 3.2891 3.3909 3.3909 7.3577 7.3577 7.6007 7.6007 7.7174 7.7174 7.8494 7.8494 7.9157 7.9157 8.0958 8.0958 8.1981 8.1981 8.5005 8.5005 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.4779 0.2470 ( 8652 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2694 -17.2694 -17.2633 -17.2633 -16.9156 -16.9156 -16.9072 -16.9072 -16.8747 -16.8747 -16.8475 -16.8475 -13.9349 -13.9349 -13.8682 -13.8682 -13.8299 -13.8299 -13.7829 -13.7829 -9.8783 -9.8783 -9.7886 -9.7886 -9.7514 -9.7514 -9.7042 -9.7042 -2.7075 -2.7075 -2.5910 -2.5910 -2.4882 -2.4882 -2.4284 -2.4284 -1.4619 -1.4619 -1.2270 -1.2270 -1.0567 -1.0567 -1.0378 -1.0378 -0.8944 -0.8944 -0.7069 -0.7069 -0.2632 -0.2632 -0.1832 -0.1832 -0.0815 -0.0815 0.0306 0.0306 0.1769 0.1769 0.2961 0.2961 1.7274 1.7274 2.1533 2.1533 2.5647 2.5647 2.6808 2.6808 2.9087 2.9087 3.2857 3.2857 3.3123 3.3123 3.4492 3.4492 7.3332 7.3332 7.6022 7.6022 7.6931 7.6931 7.8941 7.8941 8.0154 8.0154 8.0866 8.0866 8.2380 8.2380 8.3978 8.3978 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.4779-0.2427 ( 8644 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2695 -17.2695 -17.2632 -17.2632 -16.9156 -16.9156 -16.9072 -16.9072 -16.8751 -16.8751 -16.8470 -16.8470 -13.9185 -13.9185 -13.8939 -13.8939 -13.8350 -13.8350 -13.7683 -13.7683 -9.8495 -9.8495 -9.8384 -9.8384 -9.7399 -9.7399 -9.6949 -9.6949 -2.7103 -2.7103 -2.5840 -2.5840 -2.4820 -2.4820 -2.4081 -2.4081 -1.4874 -1.4874 -1.3593 -1.3593 -1.3083 -1.3083 -0.7201 -0.7201 -0.6942 -0.6942 -0.4913 -0.4913 -0.4565 -0.4565 -0.3868 -0.3868 -0.0794 -0.0794 0.0798 0.0798 0.1272 0.1272 0.3382 0.3382 1.8328 1.8328 2.0083 2.0083 2.5087 2.5087 2.7376 2.7376 2.9860 2.9860 3.2439 3.2439 3.3160 3.3160 3.4470 3.4470 7.3003 7.3003 7.6002 7.6002 7.6995 7.6995 7.9501 7.9501 8.0031 8.0031 8.1717 8.1717 8.2363 8.2363 8.3125 8.3125 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3340 0.0086 ( 8690 PWs) bands (ev): -36.0017 -36.0017 -35.9988 -35.9988 -17.2735 -17.2735 -17.2611 -17.2611 -16.9160 -16.9160 -16.9095 -16.9095 -16.8855 -16.8855 -16.8333 -16.8333 -13.9420 -13.9420 -13.8764 -13.8764 -13.8256 -13.8256 -13.7732 -13.7732 -9.9020 -9.9020 -9.7886 -9.7886 -9.7434 -9.7434 -9.6825 -9.6825 -2.6701 -2.6701 -2.5656 -2.5656 -2.5256 -2.5256 -2.3182 -2.3182 -1.6308 -1.6308 -1.4313 -1.4313 -1.2402 -1.2402 -0.6068 -0.6068 -0.5265 -0.5265 -0.5163 -0.5163 -0.4306 -0.4306 -0.3458 -0.3458 -0.2558 -0.2558 0.0047 0.0047 0.1123 0.1123 0.2931 0.2931 1.3802 1.3802 1.9928 1.9928 2.9123 2.9123 2.9241 2.9241 3.0941 3.0941 3.1420 3.1420 3.2626 3.2626 3.6148 3.6148 7.2638 7.2638 7.4123 7.4123 7.6450 7.6450 7.8050 7.8050 7.8994 7.8994 7.9109 7.9109 8.2554 8.2554 8.2886 8.2886 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3340 0.2535 ( 8651 PWs) bands (ev): -36.0010 -36.0010 -35.9995 -35.9995 -17.2699 -17.2699 -17.2636 -17.2636 -16.9160 -16.9160 -16.9080 -16.9080 -16.8749 -16.8749 -16.8473 -16.8473 -13.9119 -13.9119 -13.8783 -13.8783 -13.8260 -13.8260 -13.8006 -13.8006 -9.8777 -9.8777 -9.8218 -9.8218 -9.7252 -9.7252 -9.6940 -9.6940 -2.6188 -2.6188 -2.5835 -2.5835 -2.4853 -2.4853 -2.4089 -2.4089 -1.4355 -1.4355 -1.3282 -1.3282 -1.1971 -1.1971 -0.8497 -0.8497 -0.7598 -0.7598 -0.7348 -0.7348 -0.3612 -0.3612 -0.2657 -0.2657 -0.1031 -0.1031 0.0636 0.0636 0.1256 0.1256 0.2504 0.2504 1.5405 1.5405 1.8436 1.8436 2.8008 2.8008 2.8235 2.8235 3.1688 3.1688 3.2247 3.2247 3.3617 3.3617 3.5547 3.5547 7.2676 7.2676 7.4570 7.4570 7.6246 7.6246 7.8865 7.8865 7.9624 7.9624 8.0624 8.0624 8.0888 8.0888 8.2934 8.2934 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 0.0000 0.0000 0.0000 0.0000 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 5.9828 ev ! total energy = -365.83861870 Ry Harris-Foulkes estimate = -365.83861870 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.52239442 Ry hartree contribution = 92.02124900 Ry xc contribution = -85.71271670 Ry ewald contribution = -245.62475657 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaC2xSNx2.save init_run : 3.48s CPU 3.72s WALL ( 1 calls) electrons : 114.34s CPU 115.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 3.00s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 100.08s CPU 101.39s WALL ( 11 calls) sum_band : 12.69s CPU 12.89s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.47s CPU 1.51s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.22s WALL ( 598 calls) cegterg : 97.37s CPU 98.45s WALL ( 286 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.28s WALL ( 286 calls) addusdens : 0.92s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 54.75s CPU 55.70s WALL ( 1502 calls) s_psi : 4.64s CPU 4.77s WALL ( 1502 calls) g_psi : 0.08s CPU 0.09s WALL ( 1190 calls) cdiaghg : 30.88s CPU 31.01s WALL ( 1476 calls) cegterg:over : 4.07s CPU 4.09s WALL ( 1190 calls) cegterg:upda : 2.62s CPU 2.61s WALL ( 1190 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 286 calls) cdiaghg:chol : 1.44s CPU 1.43s WALL ( 1476 calls) cdiaghg:inve : 1.05s CPU 1.00s WALL ( 1476 calls) cdiaghg:para : 1.89s CPU 2.01s WALL ( 2952 calls) Called by h_psi: h_psi:vloc : 43.68s CPU 44.69s WALL ( 1502 calls) h_psi:vnl : 10.94s CPU 10.90s WALL ( 1502 calls) add_vuspsi : 5.83s CPU 5.65s WALL ( 1502 calls) General routines calbec : 6.76s CPU 6.95s WALL ( 1788 calls) fft : 0.23s CPU 0.23s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 48.46s CPU 49.40s WALL ( 391176 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 34.25s CPU 34.80s WALL ( 391624 calls) PWSCF : 2m 5.05s CPU 2m11.94s WALL This run was terminated on: 4:26:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=