Program PWSCF v.5.4.0 starts on 29Mar2017 at 7: 3:21 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 73 64 18 1701 1401 209 Max 74 65 20 1704 1411 212 Sum 5317 4675 1309 122639 101187 15113 bravais-lattice index = 14 lattice parameter (alat) = 20.5980 a.u. unit-cell volume = 2957.9425 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 1 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 20.598013 celldm(2)= 1.000000 celldm(3)= 0.390826 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.390826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.558685 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) 3 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3655265), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7310530), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0965795), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3655265), wk = 0.0952381 k( 7) = ( 0.0000000 0.3849002 0.7310530), wk = 0.0952381 k( 8) = ( 0.0000000 0.3849002 1.0965795), wk = 0.0952381 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3655265), wk = 0.0317460 k( 11) = ( 0.3333333 0.5773503 0.7310530), wk = 0.0317460 k( 12) = ( 0.3333333 0.5773503 1.0965795), wk = 0.0317460 k( 13) = ( -0.3333333 0.1924501 0.3655265), wk = 0.0952381 k( 14) = ( -0.3333333 0.1924501 0.7310530), wk = 0.0952381 k( 15) = ( -0.3333333 0.1924501 1.0965795), wk = 0.0952381 k( 16) = ( 0.3333333 -0.5773503 -0.3655265), wk = 0.0317460 k( 17) = ( 0.3333333 -0.5773503 -0.7310530), wk = 0.0317460 k( 18) = ( 0.3333333 -0.5773503 -1.0965795), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0952381 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0952381 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0952381 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( -0.3333333 0.3333333 0.1428571), wk = 0.0952381 k( 14) = ( -0.3333333 0.3333333 0.2857143), wk = 0.0952381 k( 15) = ( -0.3333333 0.3333333 0.4285714), wk = 0.0952381 k( 16) = ( 0.3333333 -0.6666667 -0.1428571), wk = 0.0317460 k( 17) = ( 0.3333333 -0.6666667 -0.2857143), wk = 0.0317460 k( 18) = ( 0.3333333 -0.6666667 -0.4285714), wk = 0.0317460 Dense grid: 122639 G-vectors FFT dimensions: ( 90, 90, 36) Smooth grid: 101187 G-vectors FFT dimensions: ( 90, 90, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 362, 130) NL pseudopotentials 1.69 Mb ( 181, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.01 Mb ( 1704) G-vector shells 0.01 Mb ( 850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.87 Mb ( 362, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 2.43 Mb ( 612, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 107.99942, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 32.0 secs total energy = -371.96090329 Ry Harris-Foulkes estimate = -373.16465027 Ry estimated scf accuracy < 1.67807664 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.6 total cpu time spent up to now is 57.0 secs total energy = -369.73563334 Ry Harris-Foulkes estimate = -375.26854202 Ry estimated scf accuracy < 26.36332707 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 total cpu time spent up to now is 80.6 secs total energy = -372.45015696 Ry Harris-Foulkes estimate = -373.02965604 Ry estimated scf accuracy < 2.56281108 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 total cpu time spent up to now is 98.6 secs total energy = -372.52767542 Ry Harris-Foulkes estimate = -372.86000090 Ry estimated scf accuracy < 1.53668667 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.8 total cpu time spent up to now is 113.1 secs total energy = -372.71495036 Ry Harris-Foulkes estimate = -372.73882708 Ry estimated scf accuracy < 0.17158917 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 4.8 total cpu time spent up to now is 130.2 secs total energy = -372.71809907 Ry Harris-Foulkes estimate = -372.72627468 Ry estimated scf accuracy < 0.04925760 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 2.6 total cpu time spent up to now is 145.2 secs total energy = -372.72168285 Ry Harris-Foulkes estimate = -372.72225269 Ry estimated scf accuracy < 0.00219895 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 7.0 total cpu time spent up to now is 171.0 secs total energy = -372.72230508 Ry Harris-Foulkes estimate = -372.72245577 Ry estimated scf accuracy < 0.00041444 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 187.2 secs total energy = -372.72233822 Ry Harris-Foulkes estimate = -372.72242027 Ry estimated scf accuracy < 0.00073628 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 1.0 total cpu time spent up to now is 201.4 secs total energy = -372.72238419 Ry Harris-Foulkes estimate = -372.72239104 Ry estimated scf accuracy < 0.00006000 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 215.6 secs total energy = -372.72238751 Ry Harris-Foulkes estimate = -372.72238809 Ry estimated scf accuracy < 0.00000244 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 233.6 secs total energy = -372.72238797 Ry Harris-Foulkes estimate = -372.72238804 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.7 total cpu time spent up to now is 251.7 secs total energy = -372.72238798 Ry Harris-Foulkes estimate = -372.72238803 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 265.9 secs total energy = -372.72238801 Ry Harris-Foulkes estimate = -372.72238801 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 281.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12623 PWs) bands (ev): -20.7831 -20.7831 -20.5156 -20.5156 -20.5148 -20.5148 -14.1396 -14.1396 -13.2340 -13.2340 -13.2313 -13.2313 -11.1748 -11.1748 -10.6054 -10.6054 -10.5997 -10.5997 -8.7955 -8.7955 -8.7928 -8.7928 -8.1373 -8.1373 -8.1337 -8.1337 -7.5521 -7.5521 -7.3237 -7.3237 -6.7202 -6.7202 -6.7188 -6.7188 -6.3374 -6.3374 -5.3484 -5.3484 -5.0760 -5.0760 -5.0735 -5.0735 -4.6659 -4.6659 -4.3686 -4.3686 -4.3606 -4.3606 -3.8160 -3.8160 -3.1288 -3.1288 -2.4899 -2.4899 -2.4565 -2.4565 -1.6555 -1.6555 -1.1520 -1.1520 -0.9272 -0.9272 -0.9185 -0.9185 -0.5710 -0.5710 -0.5646 -0.5646 -0.5018 -0.5018 -0.4881 -0.4881 0.2364 0.2364 0.2445 0.2445 0.5284 0.5284 0.7316 0.7316 1.4545 1.4545 1.4740 1.4740 2.3085 2.3085 2.3094 2.3094 2.9777 2.9777 3.1602 3.1602 3.1661 3.1661 3.3336 3.3336 3.4974 3.4974 3.4997 3.4997 4.1537 4.1537 4.1589 4.1589 4.3472 4.3472 4.6281 4.6281 4.6899 4.6899 4.7056 4.7056 5.4911 5.4911 5.6109 5.6109 5.6199 5.6199 5.9216 5.9216 6.3615 6.3615 6.3668 6.3668 6.5993 6.5993 7.1524 7.1524 7.1545 7.1545 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 0.1307 0.1307 0.0016 0.0016 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3655 ( 12604 PWs) bands (ev): -20.7724 -20.7724 -20.5053 -20.5052 -20.5046 -20.5044 -14.1267 -14.1267 -13.2194 -13.2193 -13.2166 -13.2166 -11.2450 -11.2450 -10.6866 -10.6814 -10.6611 -10.6558 -8.8430 -8.8399 -8.7830 -8.7797 -8.1361 -8.1326 -8.1121 -8.1085 -7.5299 -7.5294 -7.3251 -7.3240 -6.7531 -6.7518 -6.7395 -6.7382 -6.4916 -6.4888 -5.1650 -5.1613 -5.1426 -5.1419 -5.1328 -5.1293 -4.6602 -4.6599 -4.1857 -4.1814 -4.1437 -4.1365 -3.8260 -3.8250 -3.1030 -3.1016 -2.5316 -2.4974 -2.4556 -2.4230 -1.6961 -1.6961 -1.2344 -1.2342 -1.0329 -1.0273 -0.8786 -0.8718 -0.7572 -0.7524 -0.6569 -0.6493 -0.4980 -0.4888 -0.4236 -0.4146 0.1725 0.1862 0.1865 0.1959 0.3762 0.3917 0.8795 0.8946 1.4238 1.4388 1.6217 1.6351 2.2029 2.2085 2.3235 2.3247 2.8951 2.8952 3.0390 3.0430 3.0759 3.0836 3.4387 3.4418 3.4900 3.4988 3.5262 3.5340 4.1946 4.1956 4.2500 4.2536 4.2629 4.2716 4.6056 4.6057 4.6471 4.6584 4.7760 4.7956 5.4628 5.4659 5.7354 5.7375 5.7888 5.8007 5.8797 5.8821 6.3496 6.3554 6.4518 6.4576 6.8666 6.8669 7.1362 7.1387 7.2089 7.2106 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 0.4401 0.4398 0.0359 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7311 ( 12622 PWs) bands (ev): -20.7480 -20.7480 -20.4819 -20.4816 -20.4811 -20.4809 -14.0974 -14.0974 -13.1859 -13.1859 -13.1831 -13.1831 -11.4011 -11.4011 -10.8452 -10.8407 -10.8178 -10.8133 -8.8677 -8.8636 -8.8025 -8.7982 -8.1037 -8.1004 -8.0765 -8.0731 -7.4776 -7.4772 -7.3306 -7.3288 -6.8180 -6.8169 -6.8004 -6.7991 -6.6793 -6.6761 -5.2133 -5.2085 -5.1903 -5.1834 -4.8341 -4.8328 -4.6444 -4.6436 -3.8907 -3.8887 -3.8834 -3.8829 -3.8570 -3.8530 -3.0527 -3.0510 -2.5634 -2.5280 -2.4560 -2.4233 -1.7680 -1.7678 -1.4098 -1.4097 -1.1441 -1.1415 -1.0370 -1.0345 -0.8242 -0.8194 -0.7759 -0.7697 -0.5461 -0.5410 -0.4610 -0.4564 0.0652 0.0813 0.0834 0.0897 0.0916 0.1063 1.3704 1.3772 1.5768 1.5801 1.7630 1.7653 2.1930 2.2003 2.2220 2.2273 2.7197 2.7204 2.9687 2.9783 3.0377 3.0424 3.3939 3.4122 3.5216 3.5250 3.5288 3.5398 4.2157 4.2163 4.4278 4.4316 4.4725 4.4897 4.6116 4.6131 4.6455 4.6466 4.7889 4.8099 5.4988 5.5045 5.7947 5.7950 5.9315 5.9346 5.9548 5.9698 6.4258 6.4303 6.5908 6.5980 7.1301 7.1301 7.1517 7.1535 7.2441 7.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.3357 0.3131 0.0402 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0966 ( 12670 PWs) bands (ev): -20.7282 -20.7282 -20.4627 -20.4626 -20.4619 -20.4618 -14.0735 -14.0735 -13.1585 -13.1585 -13.1557 -13.1557 -11.5244 -11.5244 -10.9648 -10.9607 -10.9540 -10.9499 -8.8520 -8.8472 -8.8258 -8.8208 -8.0651 -8.0620 -8.0536 -8.0504 -7.4295 -7.4294 -7.3425 -7.3414 -6.8681 -6.8670 -6.8598 -6.8587 -6.7579 -6.7565 -5.2007 -5.1946 -5.1924 -5.1855 -4.6882 -4.6882 -4.5774 -4.5761 -3.9868 -3.9858 -3.7353 -3.7331 -3.7270 -3.7269 -3.0341 -3.0334 -2.5548 -2.5189 -2.5036 -2.4692 -1.7860 -1.7859 -1.5715 -1.5715 -1.2026 -1.2013 -1.1794 -1.1793 -0.8405 -0.8361 -0.8212 -0.8212 -0.6101 -0.6079 -0.5568 -0.5547 -0.1377 -0.1354 0.0142 0.0239 0.0416 0.0499 1.6741 1.6758 1.6888 1.6920 1.9017 1.9030 2.2296 2.2327 2.2932 2.2983 2.6513 2.6522 3.0866 3.1010 3.2030 3.2162 3.4065 3.4159 3.5385 3.5403 3.5790 3.5857 4.2078 4.2079 4.5837 4.6019 4.6036 4.6067 4.6423 4.6430 4.7203 4.7285 4.7805 4.7955 5.5855 5.5900 5.7301 5.7309 5.9260 5.9356 5.9371 5.9523 6.5492 6.5520 6.6331 6.6380 6.8683 6.8706 7.1709 7.1746 7.1755 7.1766 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 0.7980 0.5080 0.4781 0.4204 0.0504 0.0479 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 12610 PWs) bands (ev): -20.7831 -20.7831 -20.5156 -20.5156 -20.5149 -20.5149 -14.1399 -14.1399 -13.2336 -13.2336 -13.2309 -13.2309 -11.1736 -11.1736 -10.6072 -10.6071 -10.6012 -10.6012 -8.8031 -8.8030 -8.7850 -8.7850 -8.1568 -8.1567 -8.1339 -8.1338 -7.5074 -7.5071 -7.3178 -7.3175 -6.7686 -6.7684 -6.7157 -6.7155 -6.3236 -6.3233 -5.3023 -5.3015 -5.1476 -5.1461 -5.0570 -5.0564 -4.7040 -4.7025 -4.3713 -4.3711 -4.2834 -4.2825 -3.8315 -3.8312 -3.1327 -3.1325 -2.4967 -2.4960 -2.4638 -2.4635 -1.6484 -1.6475 -1.1770 -1.1759 -0.9137 -0.9125 -0.8883 -0.8874 -0.6494 -0.6461 -0.6074 -0.6012 -0.4848 -0.4781 -0.4503 -0.4466 0.1871 0.1879 0.2443 0.2446 0.5217 0.5229 0.7909 0.7918 1.4176 1.4190 1.5204 1.5216 2.3501 2.3517 2.3718 2.3749 2.9209 2.9266 3.1403 3.1458 3.2337 3.2390 3.4048 3.4103 3.4993 3.5057 3.5341 3.5429 3.9713 3.9747 4.1369 4.1393 4.4684 4.4761 4.5258 4.5299 4.6132 4.6158 4.7733 4.7775 5.5056 5.5108 5.6078 5.6186 5.6420 5.6495 5.7872 5.7946 6.3391 6.3427 6.3708 6.3759 6.6415 6.6426 7.1115 7.1143 7.1568 7.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9964 0.9952 0.3110 0.2709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3655 ( 12634 PWs) bands (ev): -20.7724 -20.7724 -20.5054 -20.5052 -20.5046 -20.5044 -14.1269 -14.1269 -13.2191 -13.2190 -13.2163 -13.2163 -11.2441 -11.2440 -10.6868 -10.6815 -10.6628 -10.6575 -8.8391 -8.8361 -8.7896 -8.7866 -8.1441 -8.1418 -8.1189 -8.1166 -7.4921 -7.4913 -7.3184 -7.3179 -6.7976 -6.7968 -6.7395 -6.7388 -6.4658 -6.4635 -5.2122 -5.2086 -5.1420 -5.1365 -5.0778 -5.0770 -4.6906 -4.6900 -4.1705 -4.1662 -4.1240 -4.1188 -3.8382 -3.8369 -3.1016 -3.1002 -2.5382 -2.5051 -2.4611 -2.4303 -1.6975 -1.6970 -1.2512 -1.2486 -1.0040 -0.9979 -0.9044 -0.8984 -0.7041 -0.7017 -0.6268 -0.6240 -0.5465 -0.5411 -0.4568 -0.4551 0.0906 0.0969 0.2004 0.2022 0.4413 0.4543 0.9012 0.9174 1.4188 1.4300 1.6423 1.6540 2.2218 2.2244 2.3549 2.3564 2.8134 2.8221 3.1028 3.1064 3.1428 3.1531 3.4583 3.4620 3.5311 3.5329 3.5481 3.5573 4.0461 4.0481 4.2110 4.2165 4.3911 4.4007 4.5282 4.5339 4.6419 4.6580 4.7502 4.7574 5.4959 5.5035 5.7069 5.7155 5.7630 5.7657 5.8466 5.8565 6.3416 6.3474 6.3792 6.3831 6.8820 6.8844 7.1014 7.1056 7.2079 7.2120 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 0.9957 0.9935 0.0519 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7311 ( 12645 PWs) bands (ev): -20.7480 -20.7480 -20.4819 -20.4817 -20.4811 -20.4809 -14.0974 -14.0974 -13.1860 -13.1859 -13.1832 -13.1831 -11.4006 -11.4006 -10.8440 -10.8395 -10.8182 -10.8137 -8.8631 -8.8591 -8.8117 -8.8076 -8.1095 -8.1066 -8.0848 -8.0819 -7.4562 -7.4552 -7.3234 -7.3226 -6.8623 -6.8611 -6.8024 -6.8013 -6.6289 -6.6265 -5.2286 -5.2254 -5.1959 -5.1904 -4.7974 -4.7967 -4.6582 -4.6579 -3.9872 -3.9860 -3.8651 -3.8616 -3.7958 -3.7921 -3.0574 -3.0554 -2.5671 -2.5341 -2.4531 -2.4236 -1.7851 -1.7843 -1.4119 -1.4099 -1.1130 -1.1080 -1.0118 -1.0062 -0.7959 -0.7924 -0.7331 -0.7243 -0.5995 -0.5927 -0.5198 -0.5156 -0.1231 -0.1147 0.0971 0.1042 0.2921 0.2997 1.3672 1.3749 1.5819 1.5851 1.8362 1.8380 2.0440 2.0480 2.2282 2.2332 2.6614 2.6689 3.0891 3.0954 3.1246 3.1380 3.3596 3.3682 3.5216 3.5291 3.6120 3.6168 4.2732 4.2816 4.3682 4.3765 4.4507 4.4610 4.5372 4.5456 4.6294 4.6451 4.7601 4.7641 5.5086 5.5176 5.6860 5.6934 5.9418 5.9470 6.0226 6.0314 6.3841 6.3875 6.4824 6.4880 7.0008 7.0022 7.1310 7.1385 7.2535 7.2604 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 0.9918 0.9848 0.1205 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.0966 ( 12655 PWs) bands (ev): -20.7282 -20.7282 -20.4627 -20.4626 -20.4619 -20.4618 -14.0733 -14.0733 -13.1589 -13.1588 -13.1560 -13.1560 -11.5242 -11.5242 -10.9633 -10.9593 -10.9531 -10.9491 -8.8506 -8.8459 -8.8298 -8.8250 -8.0746 -8.0721 -8.0619 -8.0594 -7.4253 -7.4248 -7.3322 -7.3317 -6.9107 -6.9101 -6.8586 -6.8581 -6.6919 -6.6908 -5.2087 -5.2063 -5.1919 -5.1884 -4.6628 -4.6621 -4.6029 -4.6022 -4.0132 -4.0122 -3.7295 -3.7282 -3.7215 -3.7199 -3.0533 -3.0519 -2.5548 -2.5314 -2.4807 -2.4592 -1.8166 -1.8156 -1.5636 -1.5620 -1.1548 -1.1499 -1.1106 -1.1049 -0.8603 -0.8573 -0.7855 -0.7792 -0.6529 -0.6462 -0.6074 -0.6028 -0.3112 -0.3043 0.0390 0.0435 0.2129 0.2193 1.6775 1.6815 1.7221 1.7240 1.9226 1.9270 2.1374 2.1438 2.2211 2.2281 2.5687 2.5728 3.1481 3.1557 3.1948 3.2000 3.5067 3.5106 3.5900 3.5928 3.6822 3.6839 4.3453 4.3529 4.4831 4.4957 4.5486 4.5627 4.5824 4.5889 4.6666 4.6805 4.7788 4.7828 5.5134 5.5193 5.6771 5.6829 5.9088 5.9121 6.0119 6.0188 6.4349 6.4360 6.5630 6.5662 6.8818 6.8853 7.0601 7.0631 7.2849 7.2904 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 0.9998 0.9996 0.9811 0.9488 0.8127 0.7292 0.0088 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 12621 PWs) bands (ev): -20.7831 -20.7831 -20.5157 -20.5156 -20.5149 -20.5149 -14.1401 -14.1401 -13.2334 -13.2334 -13.2307 -13.2306 -11.1730 -11.1730 -10.6102 -10.6054 -10.6045 -10.5997 -8.8093 -8.8067 -8.7805 -8.7776 -8.1905 -8.1875 -8.1112 -8.1081 -7.4866 -7.4863 -7.3168 -7.3168 -6.7538 -6.7530 -6.7522 -6.7512 -6.3165 -6.3158 -5.2589 -5.2585 -5.2171 -5.2165 -5.0308 -5.0282 -4.7195 -4.7124 -4.3797 -4.3719 -4.2549 -4.2506 -3.8380 -3.8373 -3.1346 -3.1345 -2.5241 -2.4926 -2.4748 -2.4426 -1.6436 -1.6427 -1.1849 -1.1848 -0.9031 -0.8969 -0.8967 -0.8942 -0.7083 -0.6815 -0.5608 -0.5505 -0.4994 -0.4694 -0.4681 -0.4494 0.1260 0.1377 0.2813 0.2924 0.4902 0.5041 0.8238 0.8385 1.4290 1.4473 1.4895 1.5048 2.3733 2.3736 2.4148 2.4160 2.9337 2.9361 3.0483 3.0570 3.3485 3.3686 3.4735 3.4736 3.4835 3.4886 3.4985 3.5009 3.9183 3.9223 4.1091 4.1117 4.4784 4.4895 4.5272 4.5309 4.5360 4.5598 4.8151 4.8270 5.5258 5.5311 5.5928 5.5972 5.6952 5.6998 5.7099 5.7193 6.2636 6.2666 6.4132 6.4145 6.6868 6.6881 7.0788 7.0809 7.1141 7.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9960 0.9948 0.9924 0.9579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3655 ( 12594 PWs) bands (ev): -20.7724 -20.7724 -20.5054 -20.5052 -20.5046 -20.5044 -14.1270 -14.1270 -13.2190 -13.2190 -13.2163 -13.2162 -11.2430 -11.2429 -10.6888 -10.6835 -10.6623 -10.6570 -8.8220 -8.8188 -8.8089 -8.8059 -8.1771 -8.1743 -8.0913 -8.0885 -7.4696 -7.4692 -7.3196 -7.3195 -6.7855 -6.7842 -6.7682 -6.7657 -6.4678 -6.4649 -5.2473 -5.2463 -5.1066 -5.1016 -5.0523 -5.0512 -4.7055 -4.7008 -4.1801 -4.1757 -4.1347 -4.1306 -3.8188 -3.8182 -3.1082 -3.1068 -2.5592 -2.5261 -2.4430 -2.4127 -1.6897 -1.6878 -1.2584 -1.2581 -0.9915 -0.9855 -0.9469 -0.9425 -0.6773 -0.6592 -0.5543 -0.5432 -0.5373 -0.5355 -0.5292 -0.5102 0.0178 0.0218 0.1979 0.2114 0.4333 0.4450 0.9794 1.0014 1.3943 1.4081 1.6243 1.6354 2.2372 2.2413 2.3708 2.3749 2.8975 2.9075 2.9167 2.9204 3.3196 3.3273 3.4473 3.4544 3.5406 3.5431 3.5754 3.5767 3.9790 3.9833 4.1459 4.1466 4.4922 4.4924 4.5090 4.5293 4.5841 4.5984 4.7233 4.7302 5.5271 5.5308 5.6025 5.6133 5.8046 5.8090 5.9359 5.9508 6.2964 6.3006 6.3956 6.3983 6.9560 6.9590 7.0431 7.0476 7.1808 7.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9990 0.9954 0.7932 0.5731 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.7311 ( 12630 PWs) bands (ev): -20.7480 -20.7480 -20.4819 -20.4817 -20.4811 -20.4809 -14.0973 -14.0973 -13.1861 -13.1860 -13.1833 -13.1832 -11.3997 -11.3996 -10.8444 -10.8398 -10.8181 -10.8136 -8.8525 -8.8483 -8.8258 -8.8218 -8.1319 -8.1291 -8.0671 -8.0644 -7.4403 -7.4397 -7.3225 -7.3225 -6.8393 -6.8382 -6.8359 -6.8324 -6.6287 -6.6248 -5.2527 -5.2492 -5.1767 -5.1705 -4.7670 -4.7665 -4.6597 -4.6581 -4.0495 -4.0479 -3.8734 -3.8722 -3.7463 -3.7441 -3.0698 -3.0679 -2.5818 -2.5474 -2.4331 -2.4043 -1.7964 -1.7935 -1.4062 -1.4051 -1.0886 -1.0842 -1.0396 -1.0318 -0.7557 -0.7507 -0.6406 -0.6249 -0.6090 -0.5961 -0.5824 -0.5737 -0.2432 -0.2421 0.0724 0.0939 0.3736 0.3830 1.4108 1.4218 1.6004 1.6025 1.8116 1.8121 2.0135 2.0210 2.1191 2.1305 2.7396 2.7438 3.0557 3.0656 3.2719 3.2854 3.3792 3.3818 3.4283 3.4294 3.6687 3.6723 4.2545 4.2579 4.3740 4.3777 4.5010 4.5042 4.5118 4.5235 4.5633 4.5834 4.7375 4.7383 5.5388 5.5451 5.5685 5.5754 5.9823 5.9873 6.1328 6.1514 6.3745 6.3771 6.4427 6.4431 7.0199 7.0205 7.0818 7.0888 7.2531 7.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.9987 0.9970 0.9462 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 1.0966 ( 12645 PWs) bands (ev): -20.7282 -20.7282 -20.4627 -20.4626 -20.4619 -20.4619 -14.0732 -14.0732 -13.1592 -13.1589 -13.1564 -13.1561 -11.5238 -11.5238 -10.9627 -10.9587 -10.9528 -10.9487 -8.8466 -8.8418 -8.8358 -8.8311 -8.0870 -8.0841 -8.0581 -8.0554 -7.4223 -7.4223 -7.3254 -7.3253 -6.9075 -6.9042 -6.8748 -6.8737 -6.6749 -6.6723 -5.2199 -5.2143 -5.1875 -5.1810 -4.6304 -4.6302 -4.6242 -4.6241 -4.0411 -4.0409 -3.7287 -3.7279 -3.7093 -3.7072 -3.0648 -3.0638 -2.5718 -2.5381 -2.4694 -2.4414 -1.8306 -1.8260 -1.5503 -1.5493 -1.1259 -1.1211 -1.1154 -1.1079 -0.8085 -0.8083 -0.7419 -0.7321 -0.6752 -0.6736 -0.6513 -0.6459 -0.4013 -0.3955 0.0101 0.0397 0.2874 0.3088 1.7140 1.7213 1.7505 1.7601 1.9155 1.9239 2.0648 2.0757 2.1276 2.1322 2.5841 2.5880 3.1676 3.1826 3.1857 3.1957 3.5841 3.5878 3.6050 3.6094 3.7276 3.7301 4.3962 4.3997 4.4636 4.4771 4.5459 4.5484 4.5735 4.5861 4.5862 4.5973 4.7694 4.7756 5.4807 5.4833 5.6185 5.6232 5.9123 5.9211 6.0617 6.0781 6.4412 6.4418 6.5169 6.5175 6.8604 6.8604 7.1044 7.1108 7.2958 7.3015 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 0.9999 0.9844 0.9814 0.8932 0.7679 0.7660 0.5923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.3655 ( 12634 PWs) bands (ev): -20.7724 -20.7724 -20.5054 -20.5052 -20.5046 -20.5044 -14.1269 -14.1269 -13.2191 -13.2190 -13.2163 -13.2163 -11.2441 -11.2440 -10.6868 -10.6815 -10.6628 -10.6576 -8.8385 -8.8355 -8.7902 -8.7872 -8.1469 -8.1449 -8.1158 -8.1138 -7.4916 -7.4908 -7.3191 -7.3186 -6.7962 -6.7957 -6.7404 -6.7397 -6.4660 -6.4637 -5.2130 -5.2105 -5.1416 -5.1361 -5.0784 -5.0750 -4.6893 -4.6876 -4.1800 -4.1748 -4.1179 -4.1125 -3.8369 -3.8356 -3.1015 -3.1001 -2.5392 -2.5069 -2.4593 -2.4294 -1.6985 -1.6971 -1.2490 -1.2483 -1.0068 -1.0009 -0.9010 -0.8945 -0.7279 -0.7256 -0.6049 -0.5992 -0.5370 -0.5325 -0.4627 -0.4595 0.0792 0.0847 0.2031 0.2054 0.4427 0.4559 0.9077 0.9244 1.4160 1.4279 1.6353 1.6472 2.2388 2.2424 2.3399 2.3416 2.8277 2.8369 3.0404 3.0484 3.2196 3.2233 3.4141 3.4191 3.5214 3.5240 3.5740 3.5812 4.0525 4.0612 4.1972 4.2020 4.4205 4.4242 4.5078 4.5142 4.6462 4.6602 4.7487 4.7527 5.4905 5.4933 5.6843 5.6889 5.7943 5.8012 5.8536 5.8644 6.3230 6.3266 6.3908 6.3945 6.8810 6.8832 7.1257 7.1298 7.1804 7.1847 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 0.9990 0.9985 0.0382 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.7311 ( 12645 PWs) bands (ev): -20.7480 -20.7480 -20.4819 -20.4817 -20.4811 -20.4809 -14.0974 -14.0974 -13.1860 -13.1859 -13.1831 -13.1831 -11.4006 -11.4006 -10.8440 -10.8395 -10.8182 -10.8137 -8.8635 -8.8595 -8.8111 -8.8071 -8.1129 -8.1106 -8.0808 -8.0785 -7.4558 -7.4550 -7.3240 -7.3234 -6.8628 -6.8620 -6.8003 -6.7993 -6.6299 -6.6275 -5.2331 -5.2295 -5.1912 -5.1863 -4.7990 -4.7977 -4.6564 -4.6551 -3.9917 -3.9893 -3.8666 -3.8633 -3.7911 -3.7881 -3.0565 -3.0545 -2.5701 -2.5384 -2.4494 -2.4213 -1.7857 -1.7840 -1.4119 -1.4105 -1.1141 -1.1095 -1.0102 -1.0051 -0.8077 -0.8067 -0.7185 -0.7100 -0.5981 -0.5927 -0.5145 -0.5107 -0.1315 -0.1285 0.0944 0.1011 0.3016 0.3048 1.3716 1.3794 1.5747 1.5756 1.8263 1.8283 2.1003 2.1046 2.1799 2.1846 2.6668 2.6754 3.0567 3.0638 3.1769 3.1886 3.3368 3.3419 3.5155 3.5226 3.6234 3.6285 4.2465 4.2571 4.4197 4.4323 4.4589 4.4749 4.5161 4.5237 4.6117 4.6226 4.7572 4.7656 5.5132 5.5172 5.6854 5.6939 5.9431 5.9486 6.0138 6.0256 6.3844 6.3877 6.4929 6.4983 7.0077 7.0127 7.1438 7.1515 7.2012 7.2081 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 0.9999 0.9982 0.9969 0.3342 0.1846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 1.0966 ( 12655 PWs) bands (ev): -20.7282 -20.7282 -20.4627 -20.4626 -20.4619 -20.4618 -14.0733 -14.0733 -13.1589 -13.1588 -13.1560 -13.1560 -11.5242 -11.5242 -10.9633 -10.9593 -10.9531 -10.9491 -8.8513 -8.8470 -8.8286 -8.8243 -8.0767 -8.0750 -8.0590 -8.0573 -7.4253 -7.4249 -7.3323 -7.3319 -6.9123 -6.9119 -6.8559 -6.8555 -6.6927 -6.6916 -5.2103 -5.2081 -5.1900 -5.1871 -4.6637 -4.6635 -4.6012 -4.6004 -4.0146 -4.0136 -3.7314 -3.7303 -3.7191 -3.7169 -3.0527 -3.0510 -2.5579 -2.5357 -2.4771 -2.4567 -1.8164 -1.8150 -1.5646 -1.5625 -1.1564 -1.1524 -1.1070 -1.1038 -0.8657 -0.8631 -0.7737 -0.7671 -0.6624 -0.6579 -0.6010 -0.5964 -0.3115 -0.3080 0.0326 0.0387 0.2194 0.2245 1.6667 1.6712 1.7227 1.7257 1.9446 1.9474 2.1442 2.1504 2.1991 2.2052 2.5725 2.5770 3.1316 3.1413 3.2048 3.2149 3.5155 3.5209 3.5880 3.5908 3.6769 3.6808 4.3362 4.3453 4.4980 4.5124 4.5485 4.5608 4.5945 4.6020 4.6515 4.6594 4.7727 4.7817 5.5276 5.5321 5.6690 5.6729 5.8966 5.9002 6.0127 6.0195 6.4514 6.4542 6.5592 6.5617 6.8800 6.8842 7.0738 7.0741 7.2535 7.2582 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 0.9995 0.9987 0.9812 0.9550 0.6410 0.5061 0.0262 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774-0.3655 ( 12594 PWs) bands (ev): -20.7724 -20.7724 -20.5054 -20.5052 -20.5046 -20.5044 -14.1271 -14.1271 -13.2189 -13.2188 -13.2161 -13.2160 -11.2442 -11.2442 -10.6848 -10.6794 -10.6652 -10.6599 -8.8464 -8.8433 -8.7820 -8.7786 -8.1625 -8.1594 -8.1099 -8.1067 -7.4791 -7.4779 -7.3143 -7.3142 -6.7990 -6.7970 -6.7655 -6.7637 -6.4375 -6.4365 -5.2440 -5.2417 -5.1297 -5.1252 -5.0683 -5.0680 -4.7050 -4.7013 -4.1554 -4.1494 -4.1020 -4.0959 -3.8629 -3.8603 -3.0928 -3.0916 -2.5248 -2.4921 -2.4859 -2.4556 -1.7062 -1.7050 -1.2460 -1.2458 -1.0023 -0.9949 -0.9025 -0.8940 -0.6872 -0.6739 -0.6331 -0.6250 -0.5593 -0.5330 -0.5065 -0.4904 0.0365 0.0524 0.2492 0.2632 0.4779 0.4904 0.8638 0.8757 1.4510 1.4609 1.6283 1.6424 2.2905 2.2925 2.3141 2.3158 2.8026 2.8067 3.0780 3.0836 3.3236 3.3345 3.3593 3.3662 3.5082 3.5083 3.5603 3.5664 4.1122 4.1138 4.1430 4.1454 4.4270 4.4354 4.4775 4.4792 4.5991 4.6207 4.7887 4.8000 5.6086 5.6095 5.6583 5.6624 5.6985 5.7098 5.7752 5.7855 6.2883 6.2886 6.3469 6.3484 6.9094 6.9117 7.0952 7.0972 7.1172 7.1248 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 0.9999 0.9999 0.5605 0.2066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774-0.7311 ( 12630 PWs) bands (ev): -20.7480 -20.7480 -20.4819 -20.4816 -20.4811 -20.4809 -14.0974 -14.0974 -13.1860 -13.1857 -13.1832 -13.1829 -11.4011 -11.4011 -10.8424 -10.8379 -10.8188 -10.8143 -8.8673 -8.8632 -8.8083 -8.8040 -8.1121 -8.1090 -8.0908 -8.0877 -7.4542 -7.4525 -7.3163 -7.3162 -6.8807 -6.8781 -6.8126 -6.8110 -6.5864 -6.5858 -5.2459 -5.2409 -5.1957 -5.1899 -4.7875 -4.7871 -4.6748 -4.6736 -3.9695 -3.9676 -3.8669 -3.8633 -3.8085 -3.8081 -3.0442 -3.0427 -2.5571 -2.5254 -2.4782 -2.4487 -1.7875 -1.7842 -1.4050 -1.4046 -1.1239 -1.1166 -0.9967 -0.9888 -0.7217 -0.7195 -0.7194 -0.7098 -0.6792 -0.6613 -0.5822 -0.5733 -0.1247 -0.1107 0.1428 0.1641 0.2867 0.3043 1.3339 1.3409 1.5592 1.5623 1.9402 1.9428 2.1054 2.1103 2.1143 2.1200 2.6341 2.6391 3.0683 3.0731 3.2271 3.2389 3.3321 3.3396 3.5407 3.5448 3.6422 3.6452 4.3213 4.3267 4.3282 4.3330 4.4750 4.4792 4.4954 4.5004 4.6057 4.6257 4.7218 4.7271 5.6275 5.6287 5.6476 5.6483 5.8476 5.8604 5.9625 5.9721 6.3739 6.3752 6.4159 6.4204 7.0063 7.0076 7.0418 7.0430 7.2793 7.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9994 0.4396 0.1521 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774-1.0966 ( 12645 PWs) bands (ev): -20.7282 -20.7282 -20.4627 -20.4626 -20.4620 -20.4618 -14.0732 -14.0732 -13.1591 -13.1588 -13.1563 -13.1559 -11.5244 -11.5244 -10.9624 -10.9583 -10.9526 -10.9486 -8.8526 -8.8478 -8.8287 -8.8238 -8.0775 -8.0744 -8.0690 -8.0662 -7.4297 -7.4286 -7.3227 -7.3225 -6.9270 -6.9240 -6.8623 -6.8610 -6.6564 -6.6558 -5.2158 -5.2096 -5.1950 -5.1886 -4.6412 -4.6411 -4.6341 -4.6339 -4.0092 -4.0082 -3.7309 -3.7305 -3.7279 -3.7251 -3.0511 -3.0506 -2.5271 -2.5232 -2.4980 -2.4920 -1.8186 -1.8132 -1.5543 -1.5539 -1.1584 -1.1522 -1.0897 -1.0825 -0.7716 -0.7698 -0.7610 -0.7524 -0.7509 -0.7478 -0.6592 -0.6553 -0.3258 -0.3170 0.0471 0.0760 0.2379 0.2612 1.6513 1.6620 1.7011 1.7060 2.0652 2.0753 2.0763 2.0850 2.1584 2.1594 2.5431 2.5474 3.1214 3.1356 3.1622 3.1785 3.5675 3.5677 3.6891 3.6940 3.7071 3.7092 4.3684 4.3772 4.4528 4.4594 4.5323 4.5353 4.5800 4.5968 4.6233 4.6321 4.7564 4.7605 5.5287 5.5319 5.6659 5.6663 5.8550 5.8695 5.9812 5.9939 6.4552 6.4587 6.4687 6.4723 6.8872 6.8891 7.0170 7.0206 7.3873 7.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9928 0.8384 0.6003 0.1769 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6024 ev ! total energy = -372.72238801 Ry Harris-Foulkes estimate = -372.72238801 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -193.79768516 Ry hartree contribution = 137.30041881 Ry xc contribution = -94.42968288 Ry ewald contribution = -221.79428596 Ry smearing contrib. (-TS) = -0.00115282 Ry convergence has been achieved in 15 iterations Writing output data file S.save init_run : 13.48s CPU 7.80s WALL ( 1 calls) electrons : 419.08s CPU 272.64s WALL ( 1 calls) Called by init_run: wfcinit : 12.19s CPU 6.97s WALL ( 1 calls) potinit : 0.17s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 317.37s CPU 219.22s WALL ( 15 calls) sum_band : 90.36s CPU 47.13s WALL ( 15 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.28s CPU 0.14s WALL ( 16 calls) newd : 11.11s CPU 6.14s WALL ( 16 calls) mix_rho : 0.22s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.52s WALL ( 558 calls) cegterg : 299.46s CPU 210.05s WALL ( 270 calls) Called by sum_band: sum_band:bec : 18.86s CPU 9.56s WALL ( 270 calls) addusdens : 0.94s CPU 0.61s WALL ( 15 calls) Called by *egterg: h_psi : 229.42s CPU 146.26s WALL ( 1164 calls) s_psi : 21.78s CPU 16.07s WALL ( 1164 calls) g_psi : 0.16s CPU 0.13s WALL ( 876 calls) cdiaghg : 39.31s CPU 37.35s WALL ( 1146 calls) cegterg:over : 6.10s CPU 6.00s WALL ( 876 calls) cegterg:upda : 5.14s CPU 4.28s WALL ( 876 calls) cegterg:last : 1.64s CPU 1.62s WALL ( 270 calls) cdiaghg:chol : 1.70s CPU 1.75s WALL ( 1146 calls) cdiaghg:inve : 1.20s CPU 1.23s WALL ( 1146 calls) cdiaghg:para : 2.74s CPU 2.64s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 182.28s CPU 113.38s WALL ( 1164 calls) h_psi:vnl : 46.90s CPU 32.70s WALL ( 1164 calls) add_vuspsi : 26.83s CPU 18.53s WALL ( 1164 calls) General routines calbec : 32.48s CPU 20.47s WALL ( 1434 calls) fft : 0.82s CPU 0.47s WALL ( 480 calls) ffts : 0.19s CPU 0.10s WALL ( 124 calls) fftw : 230.07s CPU 137.40s WALL ( 434004 calls) interpolate : 0.34s CPU 0.18s WALL ( 124 calls) Parallel routines fft_scatter : 109.91s CPU 71.69s WALL ( 434608 calls) PWSCF : 7m19.56s CPU 4m49.20s WALL This run was terminated on: 7: 8:11 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=