Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 137 135 37 8034 7879 1115 Max 138 136 38 8038 7909 1119 Sum 4947 4893 1335 289285 284279 40205 bravais-lattice index = 14 lattice parameter (alat) = 15.7414 a.u. unit-cell volume = 2939.6103 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.741417 celldm(2)= 0.775510 celldm(3)= 1.188957 celldm(4)= 0.576151 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 0.775510 0.000000 ) a(3) = ( 0.000000 0.685018 0.971786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.289474 -0.908958 ) b(3) = ( 0.000000 0.000000 1.029033 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.3425091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4858931 ) 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 ) ( 0.3425091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4858931 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3430110), wk = 0.0444444 k( 3) = ( 0.0000000 0.2578947 -0.1817916), wk = 0.0444444 k( 4) = ( 0.0000000 0.2578947 0.1612194), wk = 0.0444444 k( 5) = ( 0.0000000 0.2578947 -0.5248026), wk = 0.0444444 k( 6) = ( 0.0000000 0.5157895 -0.3635832), wk = 0.0444444 k( 7) = ( 0.0000000 0.5157895 -0.0205723), wk = 0.0444444 k( 8) = ( 0.0000000 0.5157895 -0.7065942), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3430110), wk = 0.0888889 k( 11) = ( 0.3333333 0.2578947 -0.1817916), wk = 0.0888889 k( 12) = ( 0.3333333 0.2578947 0.1612194), wk = 0.0888889 k( 13) = ( 0.3333333 0.2578947 -0.5248026), wk = 0.0888889 k( 14) = ( 0.3333333 0.5157895 -0.3635832), wk = 0.0888889 k( 15) = ( 0.3333333 0.5157895 -0.0205723), wk = 0.0888889 k( 16) = ( 0.3333333 0.5157895 -0.7065942), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 289285 G-vectors FFT dimensions: ( 96, 72, 108) Smooth grid: 284279 G-vectors FFT dimensions: ( 90, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.69 Mb ( 1984, 188) NL pseudopotentials 9.20 Mb ( 992, 608) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 8035) G-vector shells 0.06 Mb ( 7953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.77 Mb ( 1984, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 3.49 Mb ( 608, 2, 188) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 155.84710, renormalised to 156.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 82.7 secs total energy = -756.80956040 Ry Harris-Foulkes estimate = -761.40073688 Ry estimated scf accuracy < 6.05643575 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 148.2 secs total energy = -755.42828606 Ry Harris-Foulkes estimate = -763.61163738 Ry estimated scf accuracy < 21.94281686 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 6.7 total cpu time spent up to now is 201.5 secs total energy = -759.29071696 Ry Harris-Foulkes estimate = -760.07252422 Ry estimated scf accuracy < 2.11324088 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.8 total cpu time spent up to now is 246.6 secs total energy = -759.73533181 Ry Harris-Foulkes estimate = -759.82790781 Ry estimated scf accuracy < 0.28354255 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 6.1 total cpu time spent up to now is 310.1 secs total energy = -759.82361762 Ry Harris-Foulkes estimate = -759.83124369 Ry estimated scf accuracy < 0.01938256 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 7.5 total cpu time spent up to now is 368.1 secs total energy = -759.82786420 Ry Harris-Foulkes estimate = -759.82895636 Ry estimated scf accuracy < 0.00207667 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 5.4 total cpu time spent up to now is 438.6 secs total energy = -759.82896351 Ry Harris-Foulkes estimate = -759.82955547 Ry estimated scf accuracy < 0.00147161 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 1.0 total cpu time spent up to now is 474.1 secs total energy = -759.82908343 Ry Harris-Foulkes estimate = -759.82914480 Ry estimated scf accuracy < 0.00014294 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 542.5 secs total energy = -759.82922457 Ry Harris-Foulkes estimate = -759.82928247 Ry estimated scf accuracy < 0.00020469 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 1.1 total cpu time spent up to now is 578.2 secs total energy = -759.82921800 Ry Harris-Foulkes estimate = -759.82923405 Ry estimated scf accuracy < 0.00006320 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 627.5 secs total energy = -759.82923656 Ry Harris-Foulkes estimate = -759.82923719 Ry estimated scf accuracy < 0.00000223 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 4.1 total cpu time spent up to now is 685.3 secs total energy = -759.82923694 Ry Harris-Foulkes estimate = -759.82923756 Ry estimated scf accuracy < 0.00000166 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 721.7 secs total energy = -759.82923697 Ry Harris-Foulkes estimate = -759.82923708 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 4.0 total cpu time spent up to now is 786.8 secs total energy = -759.82923718 Ry Harris-Foulkes estimate = -759.82923728 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.1 total cpu time spent up to now is 823.8 secs total energy = -759.82923715 Ry Harris-Foulkes estimate = -759.82923720 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 874.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35577 PWs) bands (ev): -20.6754 -20.6754 -20.6617 -20.6617 -19.1833 -19.1833 -19.1717 -19.1717 -17.3818 -17.3818 -17.3332 -17.3332 -15.4514 -15.4514 -15.4251 -15.4251 -15.3729 -15.3729 -15.2612 -15.2612 -15.2522 -15.2522 -15.2362 -15.2362 -14.7109 -14.7109 -14.6764 -14.6764 -14.6751 -14.6751 -14.6653 -14.6653 -14.3815 -14.3815 -14.3278 -14.3278 -14.2987 -14.2987 -14.2898 -14.2898 -8.2265 -8.2265 -8.1841 -8.1841 -5.8990 -5.8990 -5.8595 -5.8595 -4.6486 -4.6486 -4.4480 -4.4480 -4.1336 -4.1336 -3.9339 -3.9339 -3.7267 -3.7267 -3.3745 -3.3745 -3.2981 -3.2981 -3.1886 -3.1886 -3.1778 -3.1778 -3.0211 -3.0211 -2.9399 -2.9399 -2.7384 -2.7384 -2.5533 -2.5533 -2.4543 -2.4543 -2.4177 -2.4177 -2.2525 -2.2525 -1.9736 -1.9736 -1.8757 -1.8757 -1.8678 -1.8678 -1.6641 -1.6641 -1.6169 -1.6169 -1.5526 -1.5526 -1.5342 -1.5342 -1.3543 -1.3543 -0.9755 -0.9755 -0.8592 -0.8592 -0.6903 -0.6903 -0.5951 -0.5951 0.2211 0.2211 0.3318 0.3318 0.5189 0.5189 0.5649 0.5649 0.7211 0.7211 0.7811 0.7811 0.8742 0.8742 0.9398 0.9398 0.9604 0.9604 1.0150 1.0150 1.1469 1.1469 1.2952 1.2952 1.3502 1.3502 1.3687 1.3687 1.6048 1.6048 1.7331 1.7331 1.7903 1.7903 2.0941 2.0941 2.1387 2.1387 2.2783 2.2783 2.4987 2.4987 2.6321 2.6321 2.7237 2.7237 2.8565 2.8565 2.8811 2.8811 2.8923 2.8923 4.4501 4.4501 4.4536 4.4536 7.5816 7.5816 8.3720 8.3720 8.4403 8.4403 8.5201 8.5201 9.2832 9.2832 9.5896 9.5896 9.8661 9.8661 9.9434 9.9434 10.1054 10.1054 10.1525 10.1525 10.1617 10.1617 10.5360 10.5360 10.6158 10.6158 10.7568 10.7568 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 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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 0.3430 ( 35536 PWs) bands (ev): -20.6718 -20.6718 -20.6649 -20.6649 -19.1810 -19.1810 -19.1752 -19.1752 -17.3677 -17.3677 -17.3433 -17.3433 -15.4442 -15.4442 -15.4309 -15.4309 -15.3584 -15.3584 -15.3023 -15.3023 -15.2545 -15.2545 -15.2478 -15.2478 -14.7215 -14.7215 -14.7086 -14.7086 -14.6513 -14.6513 -14.6427 -14.6427 -14.3465 -14.3465 -14.3227 -14.3227 -14.2944 -14.2944 -14.2911 -14.2911 -8.2265 -8.2265 -8.2053 -8.2053 -5.8677 -5.8677 -5.8484 -5.8484 -4.6535 -4.6535 -4.5638 -4.5638 -4.1226 -4.1226 -4.0286 -4.0286 -3.6449 -3.6449 -3.5328 -3.5328 -3.3396 -3.3396 -3.1482 -3.1482 -3.1304 -3.1304 -3.0225 -3.0225 -2.9126 -2.9126 -2.7829 -2.7829 -2.6343 -2.6343 -2.4638 -2.4638 -2.3532 -2.3532 -2.3185 -2.3185 -1.8656 -1.8656 -1.8160 -1.8160 -1.7069 -1.7069 -1.6639 -1.6639 -1.5408 -1.5408 -1.4740 -1.4740 -1.3627 -1.3627 -1.2496 -1.2496 -1.0405 -1.0405 -0.9507 -0.9507 -0.6626 -0.6626 -0.6159 -0.6159 0.2709 0.2709 0.3434 0.3434 0.5066 0.5066 0.5650 0.5650 0.7224 0.7224 0.7647 0.7647 0.8047 0.8047 0.9168 0.9168 0.9857 0.9857 1.0139 1.0139 1.0712 1.0712 1.1691 1.1691 1.3005 1.3005 1.3202 1.3202 1.6267 1.6267 1.6867 1.6867 1.8809 1.8809 2.0371 2.0371 2.1536 2.1536 2.2401 2.2401 2.5096 2.5096 2.5804 2.5804 2.7533 2.7533 2.8223 2.8223 2.8647 2.8647 2.8759 2.8759 4.4439 4.4439 4.4458 4.4458 7.8749 7.8749 8.2911 8.2911 8.4606 8.4606 8.4746 8.4746 9.2909 9.2909 9.5009 9.5009 9.9392 9.9392 9.9655 9.9655 10.1288 10.1288 10.2049 10.2049 10.2382 10.2382 10.2998 10.2998 10.6209 10.6209 10.6419 10.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579-0.1818 ( 35543 PWs) bands (ev): -20.6740 -20.6740 -20.6615 -20.6615 -19.1855 -19.1855 -19.1711 -19.1711 -17.3762 -17.3762 -17.3355 -17.3355 -15.4483 -15.4483 -15.4278 -15.4278 -15.3698 -15.3698 -15.2661 -15.2661 -15.2508 -15.2508 -15.2436 -15.2436 -14.7410 -14.7410 -14.7393 -14.7393 -14.6809 -14.6809 -14.6569 -14.6569 -14.3344 -14.3344 -14.3259 -14.3259 -14.2779 -14.2779 -14.2583 -14.2583 -8.2370 -8.2370 -8.1863 -8.1863 -5.8904 -5.8904 -5.8766 -5.8766 -4.6490 -4.6490 -4.4634 -4.4634 -4.0776 -4.0776 -3.9370 -3.9370 -3.6990 -3.6990 -3.4691 -3.4691 -3.3144 -3.3144 -3.2355 -3.2355 -3.1725 -3.1725 -2.9805 -2.9805 -2.9238 -2.9238 -2.7277 -2.7277 -2.5848 -2.5848 -2.5159 -2.5159 -2.3942 -2.3942 -2.2158 -2.2158 -1.9476 -1.9476 -1.8869 -1.8869 -1.7300 -1.7300 -1.7063 -1.7063 -1.5771 -1.5771 -1.5295 -1.5295 -1.4683 -1.4683 -1.3005 -1.3005 -0.9954 -0.9954 -0.9228 -0.9228 -0.6774 -0.6774 -0.5702 -0.5702 0.2355 0.2355 0.3393 0.3393 0.5210 0.5210 0.5505 0.5505 0.7248 0.7248 0.7803 0.7803 0.8142 0.8142 0.9498 0.9498 0.9670 0.9670 1.0185 1.0185 1.0979 1.0979 1.2173 1.2173 1.2654 1.2654 1.3212 1.3212 1.5891 1.5891 1.7129 1.7129 1.7952 1.7952 2.0778 2.0778 2.1754 2.1754 2.2859 2.2859 2.4963 2.4963 2.6032 2.6032 2.7209 2.7209 2.8624 2.8624 2.8790 2.8790 2.9032 2.9032 4.4399 4.4399 4.4651 4.4651 7.7882 7.7882 8.4159 8.4159 8.4266 8.4266 8.4719 8.4719 9.3143 9.3143 9.5255 9.5255 9.8279 9.8279 9.8651 9.8651 10.0205 10.0205 10.1845 10.1845 10.3041 10.3041 10.4586 10.4586 10.7180 10.7184 10.7308 10.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579 0.1612 ( 35515 PWs) bands (ev): -20.6716 -20.6716 -20.6639 -20.6639 -19.1802 -19.1802 -19.1769 -19.1769 -17.3690 -17.3690 -17.3407 -17.3407 -15.4456 -15.4456 -15.4299 -15.4299 -15.3503 -15.3503 -15.2895 -15.2895 -15.2544 -15.2544 -15.2331 -15.2331 -14.7851 -14.7851 -14.7389 -14.7389 -14.6591 -14.6591 -14.6448 -14.6448 -14.3234 -14.3234 -14.3161 -14.3161 -14.2957 -14.2957 -14.2567 -14.2567 -8.2336 -8.2336 -8.2029 -8.2029 -5.8676 -5.8676 -5.8437 -5.8437 -4.6486 -4.6486 -4.5499 -4.5499 -4.0878 -4.0878 -3.9330 -3.9330 -3.6050 -3.6050 -3.4139 -3.4139 -3.3272 -3.3272 -3.1920 -3.1920 -3.1072 -3.1072 -3.0645 -3.0645 -2.8393 -2.8393 -2.8096 -2.8096 -2.6312 -2.6312 -2.4778 -2.4778 -2.4149 -2.4149 -2.2981 -2.2981 -1.9911 -1.9911 -1.8805 -1.8805 -1.7524 -1.7524 -1.6693 -1.6693 -1.6348 -1.6348 -1.5193 -1.5193 -1.4396 -1.4396 -1.3786 -1.3786 -0.9882 -0.9882 -0.8756 -0.8756 -0.6965 -0.6965 -0.6202 -0.6202 0.2857 0.2857 0.3645 0.3645 0.5462 0.5462 0.6190 0.6190 0.7311 0.7311 0.7516 0.7516 0.8212 0.8212 0.9162 0.9162 0.9649 0.9649 0.9936 0.9936 1.1099 1.1099 1.2453 1.2453 1.2765 1.2765 1.3028 1.3028 1.6249 1.6249 1.7041 1.7041 1.8585 1.8585 2.0767 2.0767 2.1131 2.1131 2.2372 2.2372 2.5230 2.5230 2.6214 2.6214 2.7675 2.7675 2.8392 2.8392 2.8557 2.8557 2.9150 2.9150 4.4246 4.4246 4.4682 4.4682 7.8530 7.8530 8.3282 8.3282 8.4178 8.4178 8.4540 8.4540 9.3048 9.3048 9.5512 9.5512 9.8778 9.8778 9.8949 9.8949 10.0238 10.0238 10.1324 10.1324 10.3966 10.3966 10.4368 10.4368 10.6487 10.6487 10.7681 10.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579-0.5248 ( 35520 PWs) bands (ev): -20.6700 -20.6700 -20.6651 -20.6651 -19.1844 -19.1844 -19.1733 -19.1733 -17.3602 -17.3602 -17.3477 -17.3477 -15.4395 -15.4395 -15.4348 -15.4348 -15.3494 -15.3494 -15.3144 -15.3144 -15.2625 -15.2625 -15.2424 -15.2424 -14.7722 -14.7722 -14.7128 -14.7128 -14.6605 -14.6605 -14.6597 -14.6597 -14.3271 -14.3271 -14.3153 -14.3153 -14.2862 -14.2862 -14.2376 -14.2376 -8.2319 -8.2319 -8.2120 -8.2120 -5.8784 -5.8784 -5.8443 -5.8443 -4.6491 -4.6491 -4.5800 -4.5800 -4.0625 -4.0625 -4.0166 -4.0166 -3.6384 -3.6384 -3.5622 -3.5622 -3.3486 -3.3486 -3.1954 -3.1954 -3.1418 -3.1418 -2.9938 -2.9938 -2.9333 -2.9333 -2.7197 -2.7197 -2.6573 -2.6573 -2.5145 -2.5145 -2.3641 -2.3641 -2.2822 -2.2822 -1.9182 -1.9182 -1.7849 -1.7849 -1.6793 -1.6793 -1.6443 -1.6443 -1.4723 -1.4723 -1.4392 -1.4392 -1.3509 -1.3509 -1.1846 -1.1846 -1.0279 -1.0279 -0.9981 -0.9981 -0.6984 -0.6984 -0.5872 -0.5872 0.2273 0.2273 0.4417 0.4417 0.4796 0.4796 0.5437 0.5437 0.7428 0.7428 0.7603 0.7603 0.8155 0.8155 0.9115 0.9115 0.9635 0.9635 0.9761 0.9761 1.0543 1.0543 1.1116 1.1116 1.2112 1.2112 1.2646 1.2646 1.6036 1.6036 1.6705 1.6705 1.9019 1.9019 2.0228 2.0228 2.1992 2.1992 2.2232 2.2232 2.5377 2.5377 2.5417 2.5417 2.7480 2.7480 2.8270 2.8270 2.8433 2.8433 2.9120 2.9120 4.4391 4.4391 4.4560 4.4560 8.0940 8.0940 8.2541 8.2541 8.4377 8.4377 8.4640 8.4640 9.4054 9.4054 9.4583 9.4583 9.8428 9.8428 9.8591 9.8591 10.0453 10.0453 10.1809 10.1809 10.2930 10.2930 10.3085 10.3085 10.6443 10.6443 10.8449 10.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.3636 ( 35494 PWs) bands (ev): -20.6717 -20.6717 -20.6612 -20.6612 -19.1892 -19.1892 -19.1700 -19.1700 -17.3669 -17.3669 -17.3392 -17.3392 -15.4430 -15.4430 -15.4307 -15.4307 -15.3634 -15.3634 -15.2783 -15.2783 -15.2733 -15.2733 -15.2353 -15.2353 -14.8174 -14.8174 -14.7583 -14.7583 -14.6885 -14.6885 -14.6489 -14.6489 -14.3449 -14.3449 -14.3090 -14.3090 -14.2471 -14.2471 -14.1770 -14.1770 -8.2541 -8.2541 -8.1898 -8.1898 -5.9311 -5.9311 -5.8486 -5.8486 -4.6486 -4.6486 -4.4888 -4.4888 -3.9884 -3.9884 -3.9155 -3.9155 -3.6635 -3.6635 -3.5175 -3.5175 -3.3863 -3.3863 -3.3285 -3.3285 -3.2366 -3.2366 -2.9220 -2.9220 -2.8488 -2.8488 -2.7569 -2.7569 -2.6305 -2.6305 -2.5237 -2.5237 -2.4105 -2.4105 -2.1800 -2.1800 -1.9099 -1.9099 -1.8204 -1.8204 -1.7708 -1.7708 -1.6114 -1.6114 -1.5194 -1.5194 -1.4302 -1.4302 -1.3505 -1.3505 -1.2593 -1.2593 -1.0173 -1.0173 -0.9423 -0.9423 -0.6742 -0.6742 -0.5816 -0.5816 0.2470 0.2470 0.3637 0.3637 0.4989 0.4989 0.5136 0.5136 0.6965 0.6965 0.8150 0.8150 0.8340 0.8340 0.8988 0.8988 0.9174 0.9174 1.0079 1.0079 1.0309 1.0309 1.1005 1.1005 1.1291 1.1291 1.2422 1.2422 1.5645 1.5645 1.7150 1.7150 1.7699 1.7699 2.1256 2.1256 2.1905 2.1905 2.2973 2.2973 2.4992 2.4992 2.5436 2.5436 2.7234 2.7234 2.8456 2.8456 2.8783 2.8783 2.9459 2.9459 4.4183 4.4183 4.4882 4.4882 8.0972 8.0972 8.3747 8.3747 8.3832 8.3832 8.5055 8.5055 9.4090 9.4090 9.5105 9.5105 9.7835 9.7835 9.8548 9.8548 10.0010 10.0010 10.0409 10.0409 10.2674 10.2674 10.2976 10.2976 10.7664 10.7664 10.8610 10.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.0206 ( 35514 PWs) bands (ev): -20.6697 -20.6697 -20.6636 -20.6636 -19.1833 -19.1833 -19.1761 -19.1761 -17.3623 -17.3623 -17.3435 -17.3435 -15.4420 -15.4420 -15.4327 -15.4327 -15.3398 -15.3398 -15.2917 -15.2917 -15.2381 -15.2381 -15.2359 -15.2359 -14.8284 -14.8284 -14.8206 -14.8206 -14.6629 -14.6629 -14.6433 -14.6433 -14.3322 -14.3322 -14.3180 -14.3180 -14.2264 -14.2264 -14.2118 -14.2118 -8.2433 -8.2433 -8.2080 -8.2080 -5.8708 -5.8708 -5.8445 -5.8445 -4.6388 -4.6388 -4.5523 -4.5523 -3.9737 -3.9737 -3.8914 -3.8914 -3.5317 -3.5317 -3.4301 -3.4301 -3.3065 -3.3065 -3.2621 -3.2621 -3.1547 -3.1547 -3.0514 -3.0514 -2.8103 -2.8103 -2.7309 -2.7309 -2.6963 -2.6963 -2.5213 -2.5213 -2.4374 -2.4374 -2.3091 -2.3091 -1.9524 -1.9524 -1.8579 -1.8579 -1.8208 -1.8208 -1.7619 -1.7619 -1.7039 -1.7039 -1.5392 -1.5392 -1.3991 -1.3991 -1.3046 -1.3046 -0.9415 -0.9415 -0.9115 -0.9115 -0.6910 -0.6910 -0.6485 -0.6485 0.3266 0.3266 0.3597 0.3597 0.5460 0.5460 0.5862 0.5862 0.7521 0.7521 0.7731 0.7731 0.8016 0.8016 0.9302 0.9302 0.9576 0.9576 1.0123 1.0123 1.0905 1.0905 1.1164 1.1164 1.2533 1.2533 1.2741 1.2741 1.6070 1.6070 1.6972 1.6972 1.8724 1.8724 2.0744 2.0744 2.1345 2.1345 2.2073 2.2073 2.5530 2.5530 2.5954 2.5954 2.7789 2.7789 2.8506 2.8506 2.9075 2.9075 2.9178 2.9178 4.4233 4.4233 4.4762 4.4762 8.0772 8.0772 8.3211 8.3211 8.3611 8.3611 8.4186 8.4186 9.3684 9.3684 9.4347 9.4347 9.8050 9.8050 9.8578 9.8578 10.0415 10.0415 10.0987 10.0987 10.4354 10.4354 10.5694 10.5694 10.6195 10.6195 10.6729 10.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.7066 ( 35516 PWs) bands (ev): -20.6687 -20.6687 -20.6643 -20.6643 -19.1859 -19.1859 -19.1738 -19.1738 -17.3568 -17.3568 -17.3478 -17.3478 -15.4382 -15.4382 -15.4353 -15.4353 -15.3384 -15.3384 -15.3050 -15.3050 -15.2612 -15.2612 -15.2319 -15.2319 -14.8372 -14.8372 -14.7803 -14.7803 -14.6661 -14.6661 -14.6491 -14.6491 -14.3348 -14.3348 -14.3138 -14.3138 -14.2416 -14.2416 -14.1857 -14.1857 -8.2424 -8.2424 -8.2135 -8.2135 -5.8913 -5.8913 -5.8302 -5.8302 -4.6421 -4.6421 -4.5711 -4.5711 -3.9824 -3.9824 -3.9102 -3.9102 -3.5722 -3.5722 -3.5007 -3.5007 -3.3297 -3.3297 -3.2549 -3.2549 -3.2062 -3.2062 -3.0017 -3.0017 -2.8824 -2.8824 -2.7036 -2.7036 -2.6182 -2.6182 -2.5766 -2.5766 -2.4002 -2.4002 -2.2724 -2.2724 -1.9611 -1.9611 -1.8620 -1.8620 -1.7360 -1.7360 -1.6832 -1.6832 -1.5985 -1.5985 -1.5102 -1.5102 -1.3711 -1.3711 -1.2134 -1.2134 -0.9652 -0.9652 -0.9160 -0.9160 -0.7201 -0.7201 -0.6274 -0.6274 0.2828 0.2828 0.3873 0.3873 0.5454 0.5454 0.5543 0.5543 0.7653 0.7653 0.7789 0.7789 0.8095 0.8095 0.9054 0.9054 0.9224 0.9224 0.9765 0.9765 1.0824 1.0824 1.1213 1.1213 1.1437 1.1437 1.2446 1.2446 1.5960 1.5960 1.6687 1.6687 1.8963 1.8963 2.0534 2.0534 2.1907 2.1907 2.2026 2.2026 2.5430 2.5430 2.5694 2.5694 2.7663 2.7663 2.8412 2.8412 2.8634 2.8634 2.9458 2.9458 4.4416 4.4416 4.4593 4.4593 8.2158 8.2158 8.2701 8.2701 8.3716 8.3716 8.4239 8.4239 9.3827 9.3827 9.5069 9.5069 9.8669 9.8669 9.9005 9.9005 9.9249 9.9249 10.0262 10.0262 10.3459 10.3459 10.4329 10.4329 10.6341 10.6341 10.7650 10.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 35511 PWs) bands (ev): -20.6719 -20.6719 -20.6650 -20.6650 -19.1811 -19.1811 -19.1753 -19.1753 -17.3678 -17.3678 -17.3433 -17.3433 -15.4684 -15.4684 -15.4492 -15.4492 -15.3294 -15.3294 -15.2825 -15.2825 -15.2417 -15.2417 -15.2361 -15.2361 -14.7029 -14.7029 -14.6866 -14.6866 -14.6726 -14.6726 -14.6687 -14.6687 -14.3579 -14.3579 -14.3326 -14.3326 -14.3011 -14.3011 -14.2956 -14.2956 -8.2210 -8.2210 -8.2001 -8.2001 -5.8903 -5.8903 -5.8726 -5.8726 -4.5874 -4.5874 -4.4926 -4.4926 -4.0904 -4.0904 -3.9929 -3.9929 -3.6343 -3.6343 -3.4852 -3.4852 -3.3017 -3.3017 -3.2342 -3.2342 -3.0350 -3.0350 -2.9989 -2.9989 -2.9562 -2.9562 -2.6700 -2.6700 -2.6220 -2.6220 -2.5098 -2.5098 -2.4040 -2.4040 -2.2983 -2.2983 -2.0001 -2.0001 -1.9738 -1.9738 -1.7550 -1.7550 -1.7151 -1.7151 -1.6379 -1.6379 -1.5956 -1.5956 -1.4514 -1.4514 -1.3471 -1.3471 -0.8608 -0.8608 -0.8358 -0.8358 -0.6974 -0.6974 -0.6530 -0.6530 0.2411 0.2411 0.4679 0.4679 0.4950 0.4950 0.5339 0.5339 0.7221 0.7221 0.7857 0.7857 0.8013 0.8013 0.8870 0.8870 0.9230 0.9230 1.0344 1.0344 1.1634 1.1634 1.2512 1.2512 1.2999 1.2999 1.3644 1.3644 1.6421 1.6421 1.7011 1.7011 1.9062 1.9062 2.0756 2.0756 2.1473 2.1473 2.2373 2.2373 2.5409 2.5409 2.6089 2.6089 2.7553 2.7553 2.8287 2.8287 2.8793 2.8793 2.8806 2.8806 4.4392 4.4392 4.4429 4.4429 7.8667 7.8667 8.2961 8.2961 8.3975 8.3975 8.4650 8.4650 9.5242 9.5242 9.5347 9.5347 9.8930 9.8930 9.9348 9.9348 9.9697 9.9697 10.0973 10.0973 10.2063 10.2063 10.4252 10.4252 10.4691 10.4691 10.6925 10.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3430 ( 35527 PWs) bands (ev): -20.6699 -20.6699 -20.6665 -20.6665 -19.1803 -19.1803 -19.1774 -19.1774 -17.3594 -17.3594 -17.3471 -17.3471 -15.4671 -15.4671 -15.4568 -15.4568 -15.3203 -15.3203 -15.2929 -15.2929 -15.2575 -15.2575 -15.2516 -15.2516 -14.7184 -14.7184 -14.7121 -14.7121 -14.6498 -14.6498 -14.6454 -14.6454 -14.3319 -14.3319 -14.3210 -14.3210 -14.2984 -14.2984 -14.2948 -14.2948 -8.2267 -8.2267 -8.2163 -8.2163 -5.8641 -5.8641 -5.8548 -5.8548 -4.6296 -4.6296 -4.5866 -4.5866 -4.0900 -4.0900 -4.0277 -4.0277 -3.6032 -3.6032 -3.5431 -3.5431 -3.3255 -3.3255 -3.2086 -3.2086 -3.0997 -3.0997 -3.0310 -3.0310 -2.8706 -2.8706 -2.7187 -2.7187 -2.6239 -2.6239 -2.5338 -2.5338 -2.4416 -2.4416 -2.3839 -2.3839 -1.9032 -1.9032 -1.8347 -1.8347 -1.6923 -1.6923 -1.6581 -1.6581 -1.5076 -1.5076 -1.4640 -1.4640 -1.3327 -1.3327 -1.2616 -1.2616 -0.9225 -0.9225 -0.8750 -0.8750 -0.7125 -0.7125 -0.6778 -0.6778 0.2813 0.2813 0.3904 0.3904 0.4855 0.4855 0.5113 0.5113 0.7023 0.7023 0.7659 0.7659 0.8156 0.8156 0.8961 0.8961 0.9639 0.9639 0.9981 0.9981 1.1324 1.1324 1.1936 1.1936 1.2401 1.2401 1.2751 1.2751 1.6519 1.6519 1.6887 1.6887 1.9225 1.9225 2.0111 2.0111 2.1788 2.1788 2.2283 2.2283 2.5329 2.5329 2.5724 2.5724 2.7752 2.7752 2.8317 2.8317 2.8345 2.8345 2.8610 2.8610 4.4378 4.4378 4.4420 4.4420 8.0632 8.0632 8.3349 8.3349 8.3591 8.3591 8.4364 8.4364 9.4838 9.4838 9.5581 9.5581 9.8340 9.8340 9.8873 9.8873 10.1078 10.1078 10.1265 10.1265 10.2207 10.2207 10.3028 10.3028 10.5321 10.5321 10.7225 10.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579-0.1818 ( 35533 PWs) bands (ev): -20.6708 -20.6708 -20.6645 -20.6645 -19.1825 -19.1825 -19.1753 -19.1753 -17.3645 -17.3645 -17.3441 -17.3441 -15.4652 -15.4652 -15.4485 -15.4485 -15.3279 -15.3279 -15.2824 -15.2824 -15.2463 -15.2463 -15.2422 -15.2422 -14.7355 -14.7355 -14.7187 -14.7187 -14.6951 -14.6951 -14.6727 -14.6727 -14.3328 -14.3328 -14.3120 -14.3120 -14.2791 -14.2791 -14.2631 -14.2631 -8.2269 -8.2269 -8.2013 -8.2013 -5.9022 -5.9022 -5.8862 -5.8862 -4.5955 -4.5955 -4.5072 -4.5072 -4.0408 -4.0408 -3.9717 -3.9717 -3.6269 -3.6269 -3.5137 -3.5137 -3.3238 -3.3238 -3.2622 -3.2622 -3.0852 -3.0852 -2.9977 -2.9977 -2.8879 -2.8879 -2.6996 -2.6996 -2.5872 -2.5872 -2.5183 -2.5183 -2.4278 -2.4278 -2.2926 -2.2926 -1.9571 -1.9571 -1.8909 -1.8909 -1.7580 -1.7580 -1.6975 -1.6975 -1.5962 -1.5962 -1.5352 -1.5352 -1.4406 -1.4406 -1.3737 -1.3737 -0.9135 -0.9135 -0.8464 -0.8464 -0.6740 -0.6740 -0.6100 -0.6100 0.2859 0.2859 0.4248 0.4248 0.4686 0.4686 0.4922 0.4922 0.6986 0.6986 0.7339 0.7339 0.8379 0.8379 0.9035 0.9035 0.9316 0.9316 1.0307 1.0307 1.1330 1.1330 1.1944 1.1944 1.2575 1.2575 1.3102 1.3102 1.6294 1.6294 1.7048 1.7048 1.8988 1.8988 2.0609 2.0609 2.1671 2.1671 2.2405 2.2405 2.5274 2.5274 2.5816 2.5816 2.7461 2.7461 2.8151 2.8151 2.8923 2.8923 2.9056 2.9056 4.4407 4.4407 4.4553 4.4553 7.9803 7.9803 8.2924 8.2924 8.4284 8.4284 8.4512 8.4512 9.5280 9.5280 9.5620 9.5620 9.7626 9.7626 9.9154 9.9154 10.0123 10.0123 10.1455 10.1455 10.1975 10.1975 10.3315 10.3315 10.5999 10.6000 10.7412 10.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579 0.1612 ( 35511 PWs) bands (ev): -20.6696 -20.6696 -20.6657 -20.6657 -19.1800 -19.1800 -19.1784 -19.1784 -17.3603 -17.3603 -17.3461 -17.3461 -15.4619 -15.4619 -15.4501 -15.4501 -15.3202 -15.3202 -15.2913 -15.2913 -15.2486 -15.2486 -15.2376 -15.2376 -14.7690 -14.7690 -14.7403 -14.7403 -14.6684 -14.6684 -14.6526 -14.6526 -14.3191 -14.3191 -14.3128 -14.3128 -14.2855 -14.2855 -14.2658 -14.2658 -8.2288 -8.2288 -8.2130 -8.2130 -5.8724 -5.8724 -5.8575 -5.8575 -4.6167 -4.6167 -4.5690 -4.5690 -4.0487 -4.0487 -3.9711 -3.9711 -3.5313 -3.5313 -3.4518 -3.4518 -3.3210 -3.3210 -3.1945 -3.1945 -3.1012 -3.1012 -3.0657 -3.0657 -2.8212 -2.8212 -2.7254 -2.7254 -2.6461 -2.6461 -2.5090 -2.5090 -2.4347 -2.4347 -2.3601 -2.3601 -2.0472 -2.0472 -1.9227 -1.9227 -1.7661 -1.7661 -1.6432 -1.6432 -1.5940 -1.5940 -1.5526 -1.5526 -1.4394 -1.4394 -1.3596 -1.3596 -0.9096 -0.9096 -0.8666 -0.8666 -0.7014 -0.7014 -0.6340 -0.6340 0.3258 0.3258 0.4188 0.4188 0.5154 0.5154 0.5437 0.5437 0.7473 0.7473 0.7839 0.7839 0.8089 0.8089 0.8677 0.8677 0.9151 0.9151 0.9934 0.9934 1.1661 1.1661 1.2047 1.2047 1.2599 1.2599 1.3146 1.3146 1.6464 1.6464 1.6858 1.6858 1.9119 1.9119 2.0314 2.0314 2.1483 2.1483 2.2128 2.2128 2.5487 2.5487 2.5979 2.5979 2.7682 2.7682 2.8101 2.8101 2.8826 2.8826 2.9151 2.9151 4.4348 4.4348 4.4573 4.4573 8.0360 8.0360 8.3114 8.3114 8.3539 8.3539 8.4197 8.4197 9.4742 9.4742 9.5377 9.5377 9.9144 9.9144 9.9462 9.9462 9.9960 9.9960 10.0827 10.0827 10.2724 10.2724 10.3598 10.3598 10.4411 10.4411 10.7777 10.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2579-0.5248 ( 35542 PWs) bands (ev): -20.6686 -20.6686 -20.6662 -20.6662 -19.1823 -19.1823 -19.1767 -19.1767 -17.3553 -17.3553 -17.3489 -17.3489 -15.4623 -15.4623 -15.4555 -15.4555 -15.3166 -15.3166 -15.2982 -15.2982 -15.2652 -15.2652 -15.2508 -15.2508 -14.7587 -14.7587 -14.7246 -14.7246 -14.6732 -14.6732 -14.6547 -14.6547 -14.3215 -14.3215 -14.2992 -14.2992 -14.2843 -14.2843 -14.2506 -14.2506 -8.2303 -8.2303 -8.2192 -8.2192 -5.8825 -5.8825 -5.8599 -5.8599 -4.6341 -4.6341 -4.5996 -4.5996 -4.0409 -4.0409 -3.9949 -3.9949 -3.6064 -3.6064 -3.5522 -3.5522 -3.3286 -3.3286 -3.2346 -3.2346 -3.1122 -3.1122 -3.0339 -3.0339 -2.8626 -2.8626 -2.6947 -2.6947 -2.6330 -2.6330 -2.5628 -2.5628 -2.4230 -2.4230 -2.3609 -2.3609 -1.8908 -1.8908 -1.7818 -1.7818 -1.7111 -1.7111 -1.6644 -1.6644 -1.4783 -1.4783 -1.4393 -1.4393 -1.3406 -1.3406 -1.2365 -1.2365 -0.9424 -0.9424 -0.8758 -0.8758 -0.7172 -0.7172 -0.6512 -0.6512 0.3042 0.3042 0.3847 0.3847 0.4749 0.4749 0.4966 0.4966 0.6827 0.6827 0.7598 0.7598 0.8259 0.8259 0.9135 0.9135 0.9396 0.9396 0.9737 0.9737 1.1037 1.1037 1.1441 1.1441 1.1839 1.1839 1.2325 1.2325 1.6305 1.6305 1.6857 1.6857 1.9410 1.9410 2.0076 2.0076 2.2050 2.2050 2.2216 2.2216 2.5347 2.5347 2.5409 2.5409 2.7614 2.7614 2.8061 2.8061 2.8564 2.8564 2.8974 2.8974 4.4409 4.4409 4.4507 4.4507 8.1864 8.1864 8.3182 8.3182 8.3632 8.3632 8.4242 8.4242 9.5187 9.5187 9.5726 9.5726 9.7933 9.7933 9.8794 9.8794 10.0139 10.0139 10.1494 10.1494 10.2192 10.2192 10.2404 10.2404 10.6795 10.6795 10.7793 10.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.3636 ( 35529 PWs) bands (ev): -20.6690 -20.6690 -20.6637 -20.6637 -19.1848 -19.1848 -19.1752 -19.1752 -17.3592 -17.3592 -17.3452 -17.3452 -15.4577 -15.4577 -15.4461 -15.4461 -15.3257 -15.3257 -15.2862 -15.2862 -15.2655 -15.2655 -15.2441 -15.2441 -14.7964 -14.7964 -14.7416 -14.7416 -14.7239 -14.7239 -14.6720 -14.6720 -14.3238 -14.3238 -14.2747 -14.2747 -14.2575 -14.2575 -14.2001 -14.2001 -8.2361 -8.2361 -8.2038 -8.2038 -5.9354 -5.9354 -5.8933 -5.8933 -4.6098 -4.6098 -4.5324 -4.5324 -3.9617 -3.9617 -3.9264 -3.9264 -3.6056 -3.6056 -3.5082 -3.5082 -3.3842 -3.3842 -3.3374 -3.3374 -3.1529 -3.1529 -3.0034 -3.0034 -2.7914 -2.7914 -2.6735 -2.6735 -2.6225 -2.6225 -2.5393 -2.5393 -2.4114 -2.4114 -2.2729 -2.2729 -1.9312 -1.9312 -1.8585 -1.8585 -1.7471 -1.7471 -1.6458 -1.6458 -1.5442 -1.5442 -1.4286 -1.4286 -1.3721 -1.3721 -1.3145 -1.3145 -0.9826 -0.9826 -0.9181 -0.9181 -0.6424 -0.6424 -0.5924 -0.5924 0.3109 0.3109 0.3632 0.3632 0.4672 0.4672 0.5003 0.5003 0.6834 0.6834 0.7593 0.7593 0.8290 0.8290 0.9000 0.9000 0.9381 0.9381 0.9606 0.9606 1.0382 1.0382 1.0909 1.0909 1.1744 1.1744 1.2323 1.2323 1.6011 1.6011 1.6990 1.6990 1.9027 1.9027 2.0690 2.0690 2.2006 2.2006 2.2595 2.2595 2.5082 2.5082 2.5315 2.5315 2.7414 2.7414 2.8036 2.8036 2.9044 2.9044 2.9370 2.9370 4.4400 4.4400 4.4756 4.4756 8.1413 8.1413 8.2808 8.2808 8.4276 8.4276 8.4758 8.4758 9.5333 9.5333 9.5852 9.5852 9.7738 9.7738 9.8397 9.8397 10.0268 10.0268 10.0660 10.0660 10.1933 10.1933 10.2323 10.2323 10.7280 10.7280 10.8001 10.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.0206 ( 35496 PWs) bands (ev): -20.6681 -20.6681 -20.6650 -20.6650 -19.1819 -19.1819 -19.1783 -19.1783 -17.3567 -17.3567 -17.3473 -17.3473 -15.4542 -15.4542 -15.4466 -15.4466 -15.3156 -15.3156 -15.2928 -15.2928 -15.2392 -15.2392 -15.2365 -15.2365 -14.8048 -14.8048 -14.7974 -14.7974 -14.6927 -14.6927 -14.6800 -14.6800 -14.3044 -14.3044 -14.2843 -14.2843 -14.2473 -14.2473 -14.2283 -14.2283 -8.2327 -8.2327 -8.2147 -8.2147 -5.8873 -5.8873 -5.8722 -5.8722 -4.6111 -4.6111 -4.5678 -4.5678 -3.9568 -3.9568 -3.9086 -3.9086 -3.4773 -3.4773 -3.4209 -3.4209 -3.3202 -3.3202 -3.2271 -3.2271 -3.1411 -3.1411 -3.0710 -3.0710 -2.8086 -2.8086 -2.7036 -2.7036 -2.6316 -2.6316 -2.5274 -2.5274 -2.4438 -2.4438 -2.3487 -2.3487 -2.0053 -2.0053 -1.9161 -1.9161 -1.8120 -1.8120 -1.7685 -1.7685 -1.6411 -1.6411 -1.5422 -1.5422 -1.4727 -1.4727 -1.3633 -1.3633 -0.9048 -0.9048 -0.8838 -0.8838 -0.6846 -0.6846 -0.6427 -0.6427 0.3748 0.3748 0.4131 0.4131 0.5397 0.5397 0.5570 0.5570 0.7412 0.7412 0.7602 0.7602 0.8321 0.8321 0.8681 0.8681 0.8873 0.8873 0.9414 0.9414 1.1420 1.1420 1.1598 1.1598 1.2591 1.2591 1.2807 1.2807 1.6253 1.6253 1.6811 1.6811 1.9371 1.9371 2.0363 2.0363 2.1507 2.1507 2.1888 2.1888 2.5610 2.5610 2.5837 2.5837 2.7782 2.7782 2.8109 2.8109 2.9286 2.9286 2.9357 2.9357 4.4415 4.4415 4.4680 4.4680 8.1431 8.1431 8.2767 8.2767 8.3451 8.3451 8.3890 8.3890 9.4729 9.4729 9.4993 9.4993 9.8667 9.8667 9.9161 9.9161 10.0441 10.0441 10.0914 10.0914 10.3580 10.3580 10.4317 10.4317 10.5624 10.5624 10.6808 10.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5158-0.7066 ( 35495 PWs) bands (ev): -20.6675 -20.6675 -20.6653 -20.6653 -19.1833 -19.1833 -19.1773 -19.1773 -17.3536 -17.3536 -17.3490 -17.3490 -15.4534 -15.4534 -15.4488 -15.4488 -15.3143 -15.3143 -15.2980 -15.2980 -15.2577 -15.2577 -15.2404 -15.2404 -14.8125 -14.8125 -14.7701 -14.7701 -14.7022 -14.7022 -14.6691 -14.6691 -14.3109 -14.3109 -14.2705 -14.2705 -14.2613 -14.2613 -14.2098 -14.2098 -8.2336 -8.2336 -8.2187 -8.2187 -5.8992 -5.8992 -5.8677 -5.8677 -4.6254 -4.6254 -4.5871 -4.5871 -3.9588 -3.9588 -3.9126 -3.9126 -3.5328 -3.5328 -3.4745 -3.4745 -3.3218 -3.3218 -3.2763 -3.2763 -3.1496 -3.1496 -3.0451 -3.0451 -2.8146 -2.8146 -2.6984 -2.6984 -2.6149 -2.6149 -2.5533 -2.5533 -2.4237 -2.4237 -2.3271 -2.3271 -1.9920 -1.9920 -1.8957 -1.8957 -1.7441 -1.7441 -1.6715 -1.6715 -1.5603 -1.5603 -1.4976 -1.4976 -1.4284 -1.4284 -1.3221 -1.3221 -0.9126 -0.9126 -0.8791 -0.8791 -0.6991 -0.6991 -0.6486 -0.6486 0.3609 0.3609 0.3982 0.3982 0.5198 0.5198 0.5480 0.5480 0.7208 0.7208 0.7612 0.7612 0.8431 0.8431 0.8587 0.8587 0.8879 0.8879 0.9236 0.9236 1.1128 1.1128 1.1307 1.1307 1.1856 1.1856 1.2397 1.2397 1.6142 1.6142 1.6719 1.6719 1.9552 1.9552 2.0276 2.0276 2.1909 2.1909 2.1998 2.1998 2.5449 2.5449 2.5567 2.5567 2.7666 2.7666 2.8033 2.8033 2.9045 2.9045 2.9406 2.9406 4.4492 4.4492 4.4597 4.4597 8.2291 8.2291 8.3084 8.3084 8.3256 8.3256 8.3929 8.3929 9.4848 9.4848 9.5483 9.5483 9.8226 9.8226 9.9506 9.9506 10.0024 10.0024 10.0688 10.0688 10.2599 10.2599 10.3346 10.3346 10.6355 10.6355 10.7630 10.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9777 ev ! total energy = -759.82923719 Ry Harris-Foulkes estimate = -759.82923720 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.10434292 Ry hartree contribution = 263.50483680 Ry xc contribution = -165.03323401 Ry ewald contribution = -480.19649706 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file CsSO4.save init_run : 21.48s CPU 15.91s WALL ( 1 calls) electrons : 1120.55s CPU 857.40s WALL ( 1 calls) Called by init_run: wfcinit : 18.22s CPU 13.39s WALL ( 1 calls) potinit : 0.44s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 892.48s CPU 735.06s WALL ( 16 calls) sum_band : 206.53s CPU 107.18s WALL ( 16 calls) v_of_rho : 0.53s CPU 0.27s WALL ( 17 calls) v_h : 0.04s CPU 0.02s WALL ( 17 calls) v_xc : 0.49s CPU 0.26s WALL ( 17 calls) newd : 21.06s CPU 15.04s WALL ( 17 calls) mix_rho : 0.70s CPU 0.37s WALL ( 16 calls) Called by c_bands: init_us_2 : 7.23s CPU 3.79s WALL ( 528 calls) cegterg : 793.12s CPU 683.79s WALL ( 256 calls) Called by sum_band: sum_band:bec : 6.97s CPU 3.61s WALL ( 256 calls) addusdens : 5.03s CPU 3.37s WALL ( 16 calls) Called by *egterg: h_psi : 497.50s CPU 390.72s WALL ( 1296 calls) s_psi : 52.00s CPU 51.77s WALL ( 1296 calls) g_psi : 1.69s CPU 1.74s WALL ( 1024 calls) cdiaghg : 101.22s CPU 102.73s WALL ( 1280 calls) cegterg:over : 51.55s CPU 51.51s WALL ( 1024 calls) cegterg:upda : 47.22s CPU 48.49s WALL ( 1024 calls) cegterg:last : 17.13s CPU 17.19s WALL ( 266 calls) cdiaghg:chol : 6.68s CPU 6.95s WALL ( 1280 calls) cdiaghg:inve : 4.96s CPU 5.14s WALL ( 1280 calls) cdiaghg:para : 9.90s CPU 9.88s WALL ( 2560 calls) Called by h_psi: h_psi:vloc : 372.59s CPU 266.55s WALL ( 1296 calls) h_psi:vnl : 120.01s CPU 120.20s WALL ( 1296 calls) add_vuspsi : 59.20s CPU 59.32s WALL ( 1296 calls) General routines calbec : 121.15s CPU 91.61s WALL ( 1552 calls) fft : 1.03s CPU 0.59s WALL ( 511 calls) ffts : 0.33s CPU 0.15s WALL ( 132 calls) fftw : 470.58s CPU 309.44s WALL ( 655840 calls) interpolate : 0.57s CPU 0.29s WALL ( 132 calls) Parallel routines fft_scatter : 126.72s CPU 104.29s WALL ( 656483 calls) PWSCF : 19m17.60s CPU 14m55.92s WALL This run was terminated on: 0:47: 2 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=