Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 23 6 2694 1055 157 Max 44 24 7 2702 1080 165 Sum 3135 1679 481 194267 76779 11583 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 1946.1118 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.351034 celldm(2)= 2.227506 celldm(3)= 2.280977 celldm(4)= -0.258819 celldm(5)= -0.057564 celldm(6)= 0.001745 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.003888 2.227503 0.000000 ) a(3) = ( -0.131302 -0.590132 2.199400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.001745 0.059231 ) b(2) = ( 0.000000 0.448933 0.120456 ) b(3) = ( 0.000000 0.000000 0.454669 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 32 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 0.1515565), wk = 0.0317460 k( 3) = ( 0.0000000 0.1496444 0.0401518), wk = 0.0317460 k( 4) = ( 0.0000000 0.1496444 0.1917083), wk = 0.0317460 k( 5) = ( 0.0000000 0.1496444 -0.1114047), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0002493 0.0084615), wk = 0.0317460 k( 7) = ( 0.1428571 -0.0002493 0.1600180), wk = 0.0317460 k( 8) = ( 0.1428571 -0.0002493 -0.1430950), wk = 0.0317460 k( 9) = ( 0.1428571 0.1493951 0.0486134), wk = 0.0317460 k( 10) = ( 0.1428571 0.1493951 0.2001699), wk = 0.0317460 k( 11) = ( 0.1428571 0.1493951 -0.1029431), wk = 0.0317460 k( 12) = ( 0.1428571 -0.1498937 -0.0316903), wk = 0.0317460 k( 13) = ( 0.1428571 -0.1498937 0.1198662), wk = 0.0317460 k( 14) = ( 0.1428571 -0.1498937 -0.1832468), wk = 0.0317460 k( 15) = ( 0.2857143 -0.0004987 0.0169231), wk = 0.0317460 k( 16) = ( 0.2857143 -0.0004987 0.1684796), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0004987 -0.1346334), wk = 0.0317460 k( 18) = ( 0.2857143 0.1491457 0.0570749), wk = 0.0317460 k( 19) = ( 0.2857143 0.1491457 0.2086314), wk = 0.0317460 k( 20) = ( 0.2857143 0.1491457 -0.0944816), wk = 0.0317460 k( 21) = ( 0.2857143 -0.1501431 -0.0232287), wk = 0.0317460 k( 22) = ( 0.2857143 -0.1501431 0.1283278), wk = 0.0317460 k( 23) = ( 0.2857143 -0.1501431 -0.1747852), wk = 0.0317460 k( 24) = ( 0.4285714 -0.0007480 0.0253846), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0007480 0.1769411), wk = 0.0317460 k( 26) = ( 0.4285714 -0.0007480 -0.1261719), wk = 0.0317460 k( 27) = ( 0.4285714 0.1488964 0.0655365), wk = 0.0317460 k( 28) = ( 0.4285714 0.1488964 0.2170930), wk = 0.0317460 k( 29) = ( 0.4285714 0.1488964 -0.0860200), wk = 0.0317460 k( 30) = ( 0.4285714 -0.1503924 -0.0147672), wk = 0.0317460 k( 31) = ( 0.4285714 -0.1503924 0.1367893), wk = 0.0317460 k( 32) = ( 0.4285714 -0.1503924 -0.1663237), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0317460 k( 7) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 8) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0317460 k( 9) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 12) = ( 0.1428571 -0.3333333 -0.0000000), wk = 0.0317460 k( 13) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0317460 k( 14) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0317460 k( 15) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0317460 k( 16) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0317460 k( 18) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 19) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 20) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 -0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0317460 k( 24) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 26) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0317460 k( 30) = ( 0.4285714 -0.3333333 -0.0000000), wk = 0.0317460 k( 31) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0317460 k( 32) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 194267 G-vectors FFT dimensions: ( 45, 96, 100) Smooth grid: 76779 G-vectors FFT dimensions: ( 32, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.55 Mb ( 137, 264) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2700) G-vector shells 0.02 Mb ( 2533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.77 Mb ( 264, 2, 96) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.96196, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -338.42341665 Ry Harris-Foulkes estimate = -340.40020888 Ry estimated scf accuracy < 2.80196247 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -337.99932855 Ry Harris-Foulkes estimate = -340.66853314 Ry estimated scf accuracy < 6.61992375 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.2 secs total energy = -339.34185039 Ry Harris-Foulkes estimate = -339.64504949 Ry estimated scf accuracy < 0.85855125 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 52.1 secs total energy = -339.47007533 Ry Harris-Foulkes estimate = -339.47620400 Ry estimated scf accuracy < 0.01211547 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 4.1 total cpu time spent up to now is 66.4 secs total energy = -339.47306829 Ry Harris-Foulkes estimate = -339.47796555 Ry estimated scf accuracy < 0.01126587 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 3.0 total cpu time spent up to now is 77.2 secs total energy = -339.47537610 Ry Harris-Foulkes estimate = -339.47581382 Ry estimated scf accuracy < 0.00106685 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 88.5 secs total energy = -339.47557990 Ry Harris-Foulkes estimate = -339.47565276 Ry estimated scf accuracy < 0.00014916 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.7 secs total energy = -339.47561290 Ry Harris-Foulkes estimate = -339.47561582 Ry estimated scf accuracy < 0.00000624 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 2.8 total cpu time spent up to now is 110.0 secs total energy = -339.47561396 Ry Harris-Foulkes estimate = -339.47561593 Ry estimated scf accuracy < 0.00000492 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 119.6 secs total energy = -339.47561500 Ry Harris-Foulkes estimate = -339.47561507 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 129.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9583 PWs) bands (ev): -27.2379 -27.2379 -27.2344 -27.2344 -16.8687 -16.8687 -16.8015 -16.8015 -16.5059 -16.5059 -16.5013 -16.5013 -16.3674 -16.3674 -16.3565 -16.3565 -13.4961 -13.4961 -13.4925 -13.4925 -10.9287 -10.9287 -10.9027 -10.9027 -10.7007 -10.7007 -10.6671 -10.6671 -10.5887 -10.5887 -10.5745 -10.5745 -8.4593 -8.4593 -8.4405 -8.4405 -7.6182 -7.6182 -7.6177 -7.6177 -3.6059 -3.6059 -3.5464 -3.5464 -3.4035 -3.4035 -3.2898 -3.2898 -3.2137 -3.2137 -3.0452 -3.0452 -2.9476 -2.9476 -2.8081 -2.8081 -2.5530 -2.5530 -2.4319 -2.4319 -2.4145 -2.4145 -2.3354 -2.3354 -2.2303 -2.2303 -2.1758 -2.1758 -2.1358 -2.1358 -2.0007 -2.0007 -1.9311 -1.9311 -1.8772 -1.8772 0.9890 0.9890 1.0539 1.0539 3.6338 3.6338 3.7758 3.7758 4.9069 4.9069 5.0784 5.0784 5.1962 5.1962 5.4201 5.4201 5.9999 5.9999 6.0804 6.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1516 ( 9590 PWs) bands (ev): -27.2379 -27.2379 -27.2344 -27.2344 -16.8569 -16.8569 -16.8185 -16.8185 -16.5097 -16.5097 -16.5022 -16.5022 -16.3665 -16.3665 -16.3451 -16.3451 -13.5002 -13.5002 -13.4949 -13.4949 -10.9260 -10.9260 -10.9021 -10.9021 -10.6971 -10.6971 -10.6663 -10.6663 -10.5881 -10.5881 -10.5743 -10.5743 -8.4643 -8.4643 -8.4414 -8.4414 -7.6274 -7.6274 -7.6070 -7.6070 -3.6085 -3.6085 -3.5810 -3.5810 -3.3543 -3.3543 -3.3299 -3.3299 -3.1565 -3.1565 -3.0205 -3.0205 -2.9194 -2.9194 -2.8395 -2.8395 -2.6991 -2.6991 -2.5241 -2.5241 -2.3597 -2.3597 -2.2117 -2.2117 -2.2025 -2.2025 -2.1649 -2.1649 -2.1434 -2.1434 -1.9866 -1.9866 -1.9528 -1.9528 -1.8905 -1.8905 0.9999 0.9999 1.0523 1.0523 3.6692 3.6692 3.7669 3.7669 4.8800 4.8800 5.1489 5.1489 5.2566 5.2566 5.4081 5.4081 5.8965 5.8965 5.9561 5.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1496 0.0402 ( 9589 PWs) bands (ev): -27.2379 -27.2379 -27.2344 -27.2344 -16.8650 -16.8650 -16.8135 -16.8135 -16.5143 -16.5143 -16.4820 -16.4820 -16.3696 -16.3696 -16.3546 -16.3546 -13.5001 -13.5001 -13.4942 -13.4942 -10.9279 -10.9279 -10.9015 -10.9015 -10.7000 -10.7000 -10.6660 -10.6660 -10.5887 -10.5887 -10.5744 -10.5744 -8.4504 -8.4504 -8.4393 -8.4393 -7.6314 -7.6314 -7.6131 -7.6131 -3.5999 -3.5999 -3.5298 -3.5298 -3.4388 -3.4388 -3.4076 -3.4076 -3.1560 -3.1560 -3.0264 -3.0264 -2.8573 -2.8573 -2.7925 -2.7925 -2.6234 -2.6234 -2.5121 -2.5121 -2.3879 -2.3879 -2.3493 -2.3493 -2.2071 -2.2071 -2.1306 -2.1306 -2.1203 -2.1203 -1.9954 -1.9954 -1.9375 -1.9375 -1.8602 -1.8602 0.9743 0.9743 1.0482 1.0482 3.6328 3.6328 3.7967 3.7967 4.9563 4.9563 5.1733 5.1733 5.2248 5.2248 5.3928 5.3928 5.9744 5.9744 6.0135 6.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1496 0.1917 ( 9602 PWs) bands (ev): -27.2379 -27.2379 -27.2344 -27.2344 -16.8572 -16.8572 -16.8252 -16.8252 -16.5127 -16.5127 -16.4906 -16.4906 -16.3675 -16.3675 -16.3435 -16.3435 -13.5044 -13.5044 -13.4962 -13.4962 -10.9256 -10.9256 -10.9004 -10.9004 -10.6972 -10.6972 -10.6647 -10.6647 -10.5882 -10.5882 -10.5741 -10.5741 -8.4547 -8.4547 -8.4410 -8.4410 -7.6317 -7.6317 -7.6109 -7.6109 -3.6554 -3.6554 -3.5733 -3.5733 -3.4025 -3.4025 -3.3356 -3.3356 -3.1305 -3.1305 -2.9909 -2.9909 -2.8693 -2.8693 -2.8007 -2.8007 -2.7383 -2.7383 -2.5001 -2.5001 -2.3607 -2.3607 -2.3433 -2.3433 -2.2121 -2.2121 -2.1389 -2.1389 -2.0679 -2.0679 -2.0112 -2.0112 -1.9462 -1.9462 -1.8553 -1.8553 0.9842 0.9842 1.0485 1.0485 3.6587 3.6587 3.7987 3.7987 4.9090 4.9090 5.1920 5.1920 5.3363 5.3363 5.3593 5.3593 5.8546 5.8546 5.9918 5.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1496-0.1114 ( 9595 PWs) bands (ev): -27.2379 -27.2379 -27.2344 -27.2344 -16.8643 -16.8643 -16.8172 -16.8172 -16.5103 -16.5103 -16.4941 -16.4941 -16.3659 -16.3659 -16.3450 -16.3450 -13.5025 -13.5025 -13.4979 -13.4979 -10.9259 -10.9259 -10.8998 -10.8998 -10.6981 -10.6981 -10.6640 -10.6640 -10.5884 -10.5884 -10.5741 -10.5741 -8.4530 -8.4530 -8.4426 -8.4426 -7.6253 -7.6253 -7.6172 -7.6172 -3.6690 -3.6690 -3.6058 -3.6058 -3.3705 -3.3705 -3.3010 -3.3010 -3.1253 -3.1253 -2.9907 -2.9907 -2.9621 -2.9621 -2.7961 -2.7961 -2.6439 -2.6439 -2.4344 -2.4344 -2.4041 -2.4041 -2.3582 -2.3582 -2.2032 -2.2032 -2.1957 -2.1957 -2.0841 -2.0841 -1.9991 -1.9991 -1.9522 -1.9522 -1.8382 -1.8382 1.0102 1.0102 1.0230 1.0230 3.6619 3.6619 3.7970 3.7970 4.9572 4.9572 5.1026 5.1026 5.2204 5.2204 5.4356 5.4356 5.8978 5.8978 6.0211 6.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0002 0.0085 ( 9592 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8549 -16.8549 -16.7920 -16.7920 -16.4980 -16.4980 -16.4934 -16.4934 -16.3624 -16.3624 -16.3488 -16.3488 -13.4892 -13.4892 -13.4840 -13.4840 -10.9321 -10.9321 -10.9091 -10.9091 -10.6947 -10.6947 -10.6664 -10.6664 -10.6263 -10.6263 -10.6087 -10.6087 -8.4639 -8.4639 -8.4481 -8.4481 -7.6192 -7.6192 -7.6070 -7.6070 -3.7328 -3.7328 -3.5967 -3.5967 -3.5008 -3.5008 -3.3092 -3.3092 -3.2199 -3.2199 -3.0725 -3.0725 -2.9372 -2.9372 -2.8263 -2.8263 -2.5677 -2.5677 -2.5222 -2.5222 -2.3511 -2.3511 -2.3338 -2.3338 -2.2509 -2.2509 -2.2013 -2.2013 -2.1684 -2.1684 -2.0435 -2.0435 -1.9693 -1.9693 -1.8878 -1.8878 0.9775 0.9775 1.0319 1.0319 3.6883 3.6883 3.8294 3.8294 4.9238 4.9238 5.1100 5.1100 5.2263 5.2263 5.4472 5.4472 6.0316 6.0316 6.0887 6.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0002 0.1600 ( 9586 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8392 -16.8392 -16.8131 -16.8131 -16.5015 -16.5015 -16.4949 -16.4949 -16.3609 -16.3609 -16.3375 -16.3375 -13.4933 -13.4933 -13.4863 -13.4863 -10.9290 -10.9290 -10.9091 -10.9091 -10.6910 -10.6910 -10.6654 -10.6654 -10.6233 -10.6233 -10.6104 -10.6104 -8.4684 -8.4684 -8.4498 -8.4498 -7.6242 -7.6242 -7.6004 -7.6004 -3.7403 -3.7403 -3.6214 -3.6214 -3.4511 -3.4511 -3.3641 -3.3641 -3.1656 -3.1656 -3.0401 -3.0401 -2.8768 -2.8768 -2.8535 -2.8535 -2.7700 -2.7700 -2.5167 -2.5167 -2.3905 -2.3905 -2.2578 -2.2578 -2.2055 -2.2055 -2.1735 -2.1735 -2.1570 -2.1570 -2.0140 -2.0140 -1.9570 -1.9570 -1.9333 -1.9333 0.9904 0.9904 1.0280 1.0280 3.6941 3.6941 3.8461 3.8461 4.8873 4.8873 5.1491 5.1491 5.3059 5.3059 5.4479 5.4479 5.9038 5.9038 6.0044 6.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0002-0.1431 ( 9592 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8473 -16.8473 -16.8031 -16.8031 -16.5011 -16.5011 -16.4937 -16.4937 -16.3619 -16.3619 -16.3410 -16.3410 -13.4925 -13.4925 -13.4844 -13.4844 -10.9304 -10.9304 -10.9092 -10.9092 -10.6930 -10.6930 -10.6656 -10.6656 -10.6242 -10.6242 -10.6104 -10.6104 -8.4660 -8.4660 -8.4490 -8.4490 -7.6184 -7.6184 -7.6067 -7.6067 -3.7339 -3.7339 -3.6552 -3.6552 -3.4491 -3.4491 -3.3081 -3.3081 -3.1905 -3.1905 -3.0782 -3.0782 -2.9335 -2.9335 -2.8423 -2.8423 -2.6142 -2.6142 -2.5574 -2.5574 -2.3676 -2.3676 -2.2884 -2.2884 -2.2049 -2.2049 -2.1801 -2.1801 -2.1696 -2.1696 -2.0295 -2.0295 -1.9920 -1.9920 -1.8854 -1.8854 0.9752 0.9752 1.0103 1.0103 3.7360 3.7360 3.8091 3.8091 4.9149 4.9149 5.1390 5.1390 5.3230 5.3230 5.4177 5.4177 5.9348 5.9348 6.0743 6.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1494 0.0486 ( 9586 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8494 -16.8494 -16.8042 -16.8042 -16.5081 -16.5081 -16.4749 -16.4749 -16.3644 -16.3644 -16.3469 -16.3469 -13.4917 -13.4917 -13.4854 -13.4854 -10.9314 -10.9314 -10.9086 -10.9086 -10.6941 -10.6941 -10.6654 -10.6654 -10.6257 -10.6257 -10.6101 -10.6101 -8.4573 -8.4573 -8.4478 -8.4478 -7.6262 -7.6262 -7.6039 -7.6039 -3.7028 -3.7028 -3.6075 -3.6075 -3.5212 -3.5212 -3.4187 -3.4187 -3.1838 -3.1838 -3.0348 -3.0348 -2.8465 -2.8465 -2.8101 -2.8101 -2.7129 -2.7129 -2.4928 -2.4928 -2.3732 -2.3732 -2.3588 -2.3588 -2.2471 -2.2471 -2.1732 -2.1732 -2.1258 -2.1258 -2.0089 -2.0089 -1.9712 -1.9712 -1.8918 -1.8918 0.9606 0.9606 1.0305 1.0305 3.6766 3.6766 3.8598 3.8598 4.9455 4.9455 5.2279 5.2279 5.2521 5.2521 5.4071 5.4071 5.9732 5.9732 6.0399 6.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1494 0.2002 ( 9588 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8421 -16.8421 -16.8150 -16.8150 -16.5064 -16.5064 -16.4845 -16.4845 -16.3615 -16.3615 -16.3361 -16.3361 -13.4959 -13.4959 -13.4876 -13.4876 -10.9292 -10.9292 -10.9076 -10.9076 -10.6918 -10.6918 -10.6637 -10.6637 -10.6235 -10.6235 -10.6108 -10.6108 -8.4605 -8.4605 -8.4510 -8.4510 -7.6223 -7.6223 -7.6057 -7.6057 -3.7337 -3.7337 -3.6495 -3.6495 -3.4794 -3.4794 -3.4012 -3.4012 -3.1326 -3.1326 -3.0147 -3.0147 -2.8837 -2.8837 -2.8470 -2.8470 -2.7346 -2.7346 -2.4640 -2.4640 -2.3820 -2.3820 -2.3398 -2.3398 -2.2594 -2.2594 -2.1841 -2.1841 -2.0909 -2.0909 -2.0354 -2.0354 -1.9840 -1.9840 -1.8625 -1.8625 0.9730 0.9730 1.0244 1.0244 3.6866 3.6866 3.8752 3.8752 4.9492 4.9492 5.1488 5.1488 5.3608 5.3608 5.4079 5.4079 5.8660 5.8660 6.0213 6.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1494-0.1029 ( 9594 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8512 -16.8512 -16.8039 -16.8039 -16.5042 -16.5042 -16.4849 -16.4849 -16.3617 -16.3617 -16.3405 -16.3405 -13.4917 -13.4917 -13.4890 -13.4890 -10.9307 -10.9307 -10.9075 -10.9075 -10.6935 -10.6935 -10.6641 -10.6641 -10.6254 -10.6254 -10.6098 -10.6098 -8.4580 -8.4580 -8.4501 -8.4501 -7.6199 -7.6199 -7.6086 -7.6086 -3.7583 -3.7583 -3.6527 -3.6527 -3.4949 -3.4949 -3.3366 -3.3366 -3.1444 -3.1444 -3.0225 -3.0225 -2.9678 -2.9678 -2.8121 -2.8121 -2.6122 -2.6122 -2.4557 -2.4557 -2.4261 -2.4261 -2.3644 -2.3644 -2.2282 -2.2282 -2.2111 -2.2111 -2.1088 -2.1088 -2.0422 -2.0422 -1.9817 -1.9817 -1.8537 -1.8537 0.9731 0.9731 0.9989 0.9989 3.7293 3.7293 3.8436 3.8436 4.9665 4.9665 5.1261 5.1261 5.2855 5.2855 5.4212 5.4212 5.9373 5.9373 6.0852 6.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1499-0.0317 ( 9590 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8513 -16.8513 -16.8009 -16.8009 -16.5091 -16.5091 -16.4757 -16.4757 -16.3641 -16.3641 -16.3472 -16.3472 -13.4910 -13.4910 -13.4854 -13.4854 -10.9316 -10.9316 -10.9084 -10.9084 -10.6945 -10.6945 -10.6651 -10.6651 -10.6259 -10.6259 -10.6099 -10.6099 -8.4569 -8.4569 -8.4487 -8.4487 -7.6222 -7.6222 -7.6109 -7.6109 -3.7170 -3.7170 -3.6105 -3.6105 -3.4838 -3.4838 -3.4233 -3.4233 -3.1691 -3.1691 -3.0455 -3.0455 -2.9037 -2.9037 -2.8036 -2.8036 -2.5635 -2.5635 -2.5471 -2.5471 -2.4091 -2.4091 -2.3515 -2.3515 -2.2542 -2.2542 -2.1676 -2.1676 -2.1114 -2.1114 -2.0527 -2.0527 -1.9867 -1.9867 -1.8839 -1.8839 0.9570 0.9570 1.0381 1.0381 3.6907 3.6907 3.8399 3.8399 4.9639 4.9639 5.1460 5.1460 5.2727 5.2727 5.4579 5.4579 6.0097 6.0097 6.0614 6.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1499 0.1199 ( 9596 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8473 -16.8473 -16.8083 -16.8083 -16.5047 -16.5047 -16.4881 -16.4881 -16.3603 -16.3603 -16.3372 -16.3372 -13.4938 -13.4938 -13.4888 -13.4888 -10.9295 -10.9295 -10.9072 -10.9072 -10.6920 -10.6920 -10.6635 -10.6635 -10.6248 -10.6248 -10.6096 -10.6096 -8.4608 -8.4608 -8.4511 -8.4511 -7.6228 -7.6228 -7.6082 -7.6082 -3.7777 -3.7777 -3.6072 -3.6072 -3.5012 -3.5012 -3.3479 -3.3479 -3.1232 -3.1232 -3.0325 -3.0325 -2.9209 -2.9209 -2.8113 -2.8113 -2.6918 -2.6918 -2.4609 -2.4609 -2.4091 -2.4091 -2.3372 -2.3372 -2.2657 -2.2657 -2.1913 -2.1913 -2.0743 -2.0743 -2.0600 -2.0600 -2.0101 -2.0101 -1.8631 -1.8631 0.9932 0.9932 1.0158 1.0158 3.7084 3.7084 3.8547 3.8547 4.9192 4.9192 5.1252 5.1252 5.2765 5.2765 5.4899 5.4899 5.9011 5.9011 6.0732 6.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1499-0.1832 ( 9592 PWs) bands (ev): -27.2346 -27.2346 -27.2314 -27.2314 -16.8432 -16.8432 -16.8121 -16.8121 -16.5073 -16.5073 -16.4817 -16.4817 -16.3630 -16.3630 -16.3393 -16.3393 -13.4946 -13.4946 -13.4855 -13.4855 -10.9300 -10.9300 -10.9083 -10.9083 -10.6926 -10.6926 -10.6645 -10.6645 -10.6245 -10.6245 -10.6109 -10.6109 -8.4596 -8.4596 -8.4490 -8.4490 -7.6265 -7.6265 -7.6053 -7.6053 -3.7588 -3.7588 -3.6195 -3.6195 -3.4941 -3.4941 -3.3615 -3.3615 -3.1505 -3.1505 -3.0436 -3.0436 -2.8607 -2.8607 -2.7931 -2.7931 -2.7109 -2.7109 -2.5350 -2.5350 -2.3916 -2.3916 -2.3610 -2.3610 -2.2376 -2.2376 -2.1652 -2.1652 -2.0792 -2.0792 -2.0303 -2.0303 -1.9761 -1.9761 -1.9074 -1.9074 0.9597 0.9597 1.0193 1.0193 3.7382 3.7382 3.8281 3.8281 4.8921 4.8921 5.2105 5.2105 5.3582 5.3582 5.4029 5.4029 5.9376 5.9376 6.0965 6.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0005 0.0169 ( 9597 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8221 -16.8221 -16.7723 -16.7723 -16.4805 -16.4805 -16.4756 -16.4756 -16.3508 -16.3508 -16.3314 -16.3314 -13.4734 -13.4734 -13.4647 -13.4647 -10.9511 -10.9511 -10.9343 -10.9343 -10.7039 -10.7039 -10.6890 -10.6890 -10.6722 -10.6722 -10.6489 -10.6489 -8.4762 -8.4762 -8.4674 -8.4674 -7.6133 -7.6133 -7.5919 -7.5919 -4.0472 -4.0472 -3.9648 -3.9648 -3.4202 -3.4202 -3.3338 -3.3338 -3.2055 -3.2055 -3.0868 -3.0868 -2.8944 -2.8944 -2.8703 -2.8703 -2.6584 -2.6584 -2.5650 -2.5650 -2.3999 -2.3999 -2.3818 -2.3818 -2.3374 -2.3374 -2.2423 -2.2423 -2.1904 -2.1904 -2.0986 -2.0986 -2.0270 -2.0270 -1.9100 -1.9100 0.9184 0.9184 0.9519 0.9519 3.7520 3.7520 3.9271 3.9271 4.9402 4.9402 5.1009 5.1009 5.3495 5.3495 5.5175 5.5175 6.0371 6.0371 6.0848 6.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0005 0.1685 ( 9596 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8028 -16.8028 -16.7954 -16.7954 -16.4825 -16.4825 -16.4772 -16.4772 -16.3493 -16.3493 -16.3239 -16.3239 -13.4769 -13.4769 -13.4652 -13.4652 -10.9465 -10.9465 -10.9376 -10.9376 -10.6988 -10.6988 -10.6931 -10.6931 -10.6688 -10.6688 -10.6494 -10.6494 -8.4775 -8.4775 -8.4697 -8.4697 -7.6128 -7.6128 -7.5906 -7.5906 -4.0669 -4.0669 -3.9460 -3.9460 -3.4364 -3.4364 -3.3511 -3.3511 -3.1563 -3.1563 -3.0878 -3.0878 -2.8947 -2.8947 -2.8472 -2.8472 -2.7649 -2.7649 -2.5252 -2.5252 -2.4593 -2.4593 -2.3743 -2.3743 -2.3588 -2.3588 -2.1731 -2.1731 -2.1596 -2.1596 -2.0840 -2.0840 -1.9877 -1.9877 -1.9455 -1.9455 0.9052 0.9052 0.9441 0.9441 3.7547 3.7547 3.9468 3.9468 4.9055 4.9055 5.1241 5.1241 5.4123 5.4123 5.5112 5.5112 5.9511 5.9511 6.0840 6.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0005-0.1346 ( 9574 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8195 -16.8195 -16.7759 -16.7759 -16.4819 -16.4819 -16.4756 -16.4756 -16.3508 -16.3508 -16.3284 -16.3284 -13.4759 -13.4759 -13.4627 -13.4627 -10.9500 -10.9500 -10.9355 -10.9355 -10.7022 -10.7022 -10.6907 -10.6907 -10.6717 -10.6717 -10.6496 -10.6496 -8.4748 -8.4748 -8.4682 -8.4682 -7.6053 -7.6053 -7.5987 -7.5987 -4.0642 -4.0642 -3.9648 -3.9648 -3.4501 -3.4501 -3.2833 -3.2833 -3.1997 -3.1997 -3.1180 -3.1180 -2.9107 -2.9107 -2.8695 -2.8695 -2.6228 -2.6228 -2.5388 -2.5388 -2.4124 -2.4124 -2.4071 -2.4071 -2.3322 -2.3322 -2.2464 -2.2464 -2.1849 -2.1849 -2.0673 -2.0673 -2.0441 -2.0441 -1.8924 -1.8924 0.8971 0.8971 0.9153 0.9153 3.8201 3.8201 3.8783 3.8783 4.9607 4.9607 5.0689 5.0689 5.4227 5.4227 5.4924 5.4924 6.0332 6.0332 6.1902 6.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491 0.0571 ( 9584 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8134 -16.8134 -16.7820 -16.7820 -16.4952 -16.4952 -16.4598 -16.4598 -16.3523 -16.3523 -16.3299 -16.3299 -13.4723 -13.4723 -13.4652 -13.4652 -10.9500 -10.9500 -10.9361 -10.9361 -10.7026 -10.7026 -10.6909 -10.6909 -10.6722 -10.6722 -10.6495 -10.6495 -8.4747 -8.4747 -8.4699 -8.4699 -7.6126 -7.6126 -7.5891 -7.5891 -4.0237 -4.0237 -3.9567 -3.9567 -3.4507 -3.4507 -3.3836 -3.3836 -3.2029 -3.2029 -3.0415 -3.0415 -2.8826 -2.8826 -2.8459 -2.8459 -2.7449 -2.7449 -2.4954 -2.4954 -2.4479 -2.4479 -2.3867 -2.3867 -2.3305 -2.3305 -2.3097 -2.3097 -2.1414 -2.1414 -2.0604 -2.0604 -1.9725 -1.9725 -1.9584 -1.9584 0.9053 0.9053 0.9755 0.9755 3.7312 3.7312 3.9342 3.9342 4.9378 4.9378 5.1674 5.1674 5.3907 5.3907 5.4798 5.4798 5.9536 5.9536 6.1022 6.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491 0.2086 ( 9576 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8073 -16.8073 -16.7902 -16.7902 -16.4933 -16.4933 -16.4679 -16.4679 -16.3499 -16.3499 -16.3225 -16.3225 -13.4753 -13.4753 -13.4660 -13.4660 -10.9486 -10.9486 -10.9365 -10.9365 -10.7009 -10.7009 -10.6928 -10.6928 -10.6692 -10.6692 -10.6482 -10.6482 -8.4755 -8.4755 -8.4729 -8.4729 -7.6070 -7.6070 -7.5926 -7.5926 -4.0404 -4.0404 -3.9546 -3.9546 -3.4742 -3.4742 -3.3802 -3.3802 -3.1155 -3.1155 -3.0772 -3.0772 -2.9266 -2.9266 -2.8748 -2.8748 -2.7090 -2.7090 -2.4460 -2.4460 -2.4301 -2.4301 -2.4233 -2.4233 -2.3626 -2.3626 -2.2946 -2.2946 -2.1252 -2.1252 -2.0701 -2.0701 -2.0276 -2.0276 -1.8902 -1.8902 0.9178 0.9178 0.9418 0.9418 3.7480 3.7480 3.9435 3.9435 4.9720 4.9720 5.0828 5.0828 5.4285 5.4285 5.4966 5.4966 5.9092 5.9092 6.1124 6.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491-0.0945 ( 9586 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8178 -16.8178 -16.7779 -16.7779 -16.4910 -16.4910 -16.4667 -16.4667 -16.3514 -16.3514 -16.3274 -16.3274 -13.4705 -13.4705 -13.4674 -13.4674 -10.9511 -10.9511 -10.9351 -10.9351 -10.7035 -10.7035 -10.6906 -10.6906 -10.6723 -10.6723 -10.6491 -10.6491 -8.4747 -8.4747 -8.4695 -8.4695 -7.6091 -7.6091 -7.5912 -7.5912 -4.0535 -4.0535 -3.9638 -3.9638 -3.4827 -3.4827 -3.3148 -3.3148 -3.1721 -3.1721 -3.0562 -3.0562 -2.9416 -2.9416 -2.8589 -2.8589 -2.6404 -2.6404 -2.5180 -2.5180 -2.4546 -2.4546 -2.3801 -2.3801 -2.3342 -2.3342 -2.3133 -2.3133 -2.1235 -2.1235 -2.0824 -2.0824 -2.0314 -2.0314 -1.8978 -1.8978 0.8919 0.8919 0.9437 0.9437 3.8131 3.8131 3.8933 3.8933 4.9290 4.9290 5.1326 5.1326 5.3808 5.3808 5.4701 5.4701 5.9839 5.9839 6.2145 6.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1501-0.0232 ( 9580 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8173 -16.8173 -16.7762 -16.7762 -16.4965 -16.4965 -16.4609 -16.4609 -16.3519 -16.3519 -16.3301 -16.3301 -13.4709 -13.4709 -13.4655 -13.4655 -10.9509 -10.9509 -10.9354 -10.9354 -10.7032 -10.7032 -10.6910 -10.6910 -10.6722 -10.6722 -10.6485 -10.6485 -8.4745 -8.4745 -8.4705 -8.4705 -7.6094 -7.6094 -7.5966 -7.5966 -4.0282 -4.0282 -3.9621 -3.9621 -3.4191 -3.4191 -3.3704 -3.3704 -3.2040 -3.2040 -3.0353 -3.0353 -2.9430 -2.9430 -2.8418 -2.8418 -2.6481 -2.6481 -2.5258 -2.5258 -2.4318 -2.4318 -2.3887 -2.3887 -2.3596 -2.3596 -2.2855 -2.2855 -2.1253 -2.1253 -2.0954 -2.0954 -2.0740 -2.0740 -1.8986 -1.8986 0.8959 0.8959 0.9816 0.9816 3.7571 3.7571 3.9090 3.9090 4.9565 4.9565 5.0999 5.0999 5.4075 5.4075 5.5528 5.5528 5.9897 5.9897 6.0758 6.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1501 0.1283 ( 9590 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8095 -16.8095 -16.7868 -16.7868 -16.4918 -16.4918 -16.4711 -16.4711 -16.3494 -16.3494 -16.3229 -16.3229 -13.4728 -13.4728 -13.4675 -13.4675 -10.9491 -10.9491 -10.9360 -10.9360 -10.7014 -10.7014 -10.6921 -10.6921 -10.6696 -10.6696 -10.6480 -10.6480 -8.4774 -8.4774 -8.4713 -8.4713 -7.6124 -7.6124 -7.5915 -7.5915 -4.0660 -4.0660 -3.9415 -3.9415 -3.4626 -3.4626 -3.3385 -3.3385 -3.1215 -3.1215 -3.0759 -3.0759 -2.8939 -2.8939 -2.8532 -2.8532 -2.7343 -2.7343 -2.4948 -2.4948 -2.4566 -2.4566 -2.3835 -2.3835 -2.3803 -2.3803 -2.2731 -2.2731 -2.1258 -2.1258 -2.0775 -2.0775 -2.0544 -2.0544 -1.8970 -1.8970 0.9108 0.9108 0.9581 0.9581 3.7871 3.7871 3.9256 3.9256 4.8901 4.8901 5.1165 5.1165 5.3852 5.3852 5.5506 5.5506 5.9560 5.9560 6.1086 6.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1501-0.1748 ( 9569 PWs) bands (ev): -27.2270 -27.2270 -27.2248 -27.2248 -16.8106 -16.8106 -16.7845 -16.7845 -16.4945 -16.4945 -16.4640 -16.4640 -16.3519 -16.3519 -16.3269 -16.3269 -13.4738 -13.4738 -13.4632 -13.4632 -10.9491 -10.9491 -10.9370 -10.9370 -10.7008 -10.7008 -10.6926 -10.6926 -10.6722 -10.6722 -10.6498 -10.6498 -8.4740 -8.4740 -8.4704 -8.4704 -7.6117 -7.6117 -7.5932 -7.5932 -4.0620 -4.0620 -3.9515 -3.9515 -3.4648 -3.4648 -3.2915 -3.2915 -3.1996 -3.1996 -3.0732 -3.0732 -2.8829 -2.8829 -2.8389 -2.8389 -2.6524 -2.6524 -2.5762 -2.5762 -2.4632 -2.4632 -2.4056 -2.4056 -2.3333 -2.3333 -2.3047 -2.3047 -2.1007 -2.1007 -2.0768 -2.0768 -1.9846 -1.9846 -1.9569 -1.9569 0.8973 0.8973 0.9347 0.9347 3.8234 3.8234 3.8842 3.8842 4.8940 4.8940 5.1271 5.1271 5.4540 5.4540 5.4933 5.4933 6.0470 6.0470 6.1641 6.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0007 0.0254 ( 9608 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7918 -16.7918 -16.7602 -16.7602 -16.4664 -16.4664 -16.4611 -16.4611 -16.3412 -16.3412 -16.3175 -16.3175 -13.4605 -13.4605 -13.4492 -13.4492 -10.9812 -10.9812 -10.9688 -10.9688 -10.7369 -10.7369 -10.7261 -10.7261 -10.6597 -10.6597 -10.6511 -10.6511 -8.4880 -8.4880 -8.4852 -8.4852 -7.6073 -7.6073 -7.5814 -7.5814 -4.2755 -4.2755 -4.2194 -4.2194 -3.4074 -3.4074 -3.3815 -3.3815 -3.1154 -3.1154 -3.0598 -3.0598 -2.9444 -2.9444 -2.8496 -2.8496 -2.7442 -2.7442 -2.5768 -2.5768 -2.5557 -2.5557 -2.4466 -2.4466 -2.3927 -2.3927 -2.2025 -2.2025 -2.1710 -2.1710 -2.1394 -2.1394 -2.0614 -2.0614 -1.9329 -1.9329 0.8495 0.8495 0.8665 0.8665 3.7552 3.7552 3.9721 3.9721 4.9205 4.9205 5.0938 5.0938 5.4236 5.4236 5.5795 5.5795 6.0142 6.0142 6.1077 6.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0007 0.1769 ( 9594 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7846 -16.7846 -16.7686 -16.7686 -16.4669 -16.4669 -16.4623 -16.4623 -16.3407 -16.3407 -16.3146 -16.3146 -13.4631 -13.4631 -13.4473 -13.4473 -10.9774 -10.9774 -10.9727 -10.9727 -10.7330 -10.7330 -10.7299 -10.7299 -10.6593 -10.6593 -10.6515 -10.6515 -8.4874 -8.4874 -8.4856 -8.4856 -7.6029 -7.6029 -7.5841 -7.5841 -4.3063 -4.3063 -4.1929 -4.1929 -3.4523 -3.4523 -3.3456 -3.3456 -3.1210 -3.1210 -3.0901 -3.0901 -2.9366 -2.9366 -2.8530 -2.8530 -2.7229 -2.7229 -2.5703 -2.5703 -2.5228 -2.5228 -2.4512 -2.4512 -2.4272 -2.4272 -2.1991 -2.1991 -2.1856 -2.1856 -2.1199 -2.1199 -2.0193 -2.0193 -1.9327 -1.9327 0.7963 0.7963 0.8664 0.8664 3.7930 3.7930 3.9521 3.9521 4.9200 4.9200 5.0600 5.0600 5.4783 5.4783 5.5545 5.5545 6.0565 6.0565 6.1413 6.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0007-0.1262 ( 9595 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7931 -16.7931 -16.7587 -16.7587 -16.4667 -16.4667 -16.4615 -16.4615 -16.3415 -16.3415 -16.3167 -16.3167 -13.4627 -13.4627 -13.4462 -13.4462 -10.9808 -10.9808 -10.9697 -10.9697 -10.7366 -10.7366 -10.7267 -10.7267 -10.6606 -10.6606 -10.6517 -10.6517 -8.4869 -8.4869 -8.4842 -8.4842 -7.6004 -7.6004 -7.5869 -7.5869 -4.3059 -4.3059 -4.1989 -4.1989 -3.4593 -3.4593 -3.3243 -3.3243 -3.1431 -3.1431 -3.1005 -3.1005 -2.9214 -2.9214 -2.8547 -2.8547 -2.7096 -2.7096 -2.5631 -2.5631 -2.4980 -2.4980 -2.4514 -2.4514 -2.4006 -2.4006 -2.2652 -2.2652 -2.1909 -2.1909 -2.1057 -2.1057 -2.0404 -2.0404 -1.9118 -1.9118 0.7915 0.7915 0.8559 0.8559 3.8318 3.8318 3.9094 3.9094 4.9659 4.9659 5.0115 5.0115 5.4825 5.4825 5.5454 5.5454 6.1181 6.1181 6.1627 6.1627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1489 0.0655 ( 9600 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7810 -16.7810 -16.7665 -16.7665 -16.4853 -16.4853 -16.4482 -16.4482 -16.3423 -16.3423 -16.3162 -16.3162 -13.4561 -13.4561 -13.4489 -13.4489 -10.9797 -10.9797 -10.9733 -10.9733 -10.7356 -10.7356 -10.7293 -10.7293 -10.6596 -10.6596 -10.6509 -10.6509 -8.4914 -8.4914 -8.4894 -8.4894 -7.6025 -7.6025 -7.5792 -7.5792 -4.2541 -4.2541 -4.2008 -4.2008 -3.4238 -3.4238 -3.3942 -3.3942 -3.1248 -3.1248 -3.0553 -3.0553 -2.9229 -2.9229 -2.8902 -2.8902 -2.7593 -2.7593 -2.5679 -2.5679 -2.4852 -2.4852 -2.4508 -2.4508 -2.3869 -2.3869 -2.3564 -2.3564 -2.1570 -2.1570 -2.0773 -2.0773 -2.0415 -2.0415 -1.9395 -1.9395 0.8419 0.8419 0.9175 0.9175 3.7368 3.7368 3.9363 3.9363 4.9498 4.9498 5.0736 5.0736 5.4898 5.4898 5.5311 5.5311 5.9582 5.9582 6.1246 6.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1489 0.2171 ( 9589 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7797 -16.7797 -16.7684 -16.7684 -16.4832 -16.4832 -16.4529 -16.4529 -16.3417 -16.3417 -16.3133 -16.3133 -13.4581 -13.4581 -13.4475 -13.4475 -10.9786 -10.9786 -10.9746 -10.9746 -10.7347 -10.7347 -10.7302 -10.7302 -10.6594 -10.6594 -10.6509 -10.6509 -8.4918 -8.4918 -8.4889 -8.4889 -7.5980 -7.5980 -7.5819 -7.5819 -4.2801 -4.2801 -4.1884 -4.1884 -3.4715 -3.4715 -3.3478 -3.3478 -3.1117 -3.1117 -3.0291 -3.0291 -2.9893 -2.9893 -2.9072 -2.9072 -2.7004 -2.7004 -2.5361 -2.5361 -2.4778 -2.4778 -2.4654 -2.4654 -2.4396 -2.4396 -2.3380 -2.3380 -2.1310 -2.1310 -2.0982 -2.0982 -2.0387 -2.0387 -1.9160 -1.9160 0.8554 0.8554 0.8569 0.8569 3.7781 3.7781 3.9274 3.9274 4.9465 4.9465 5.0301 5.0301 5.4763 5.4763 5.5471 5.5471 5.9691 5.9691 6.2133 6.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1489-0.0860 ( 9592 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7860 -16.7860 -16.7615 -16.7615 -16.4808 -16.4808 -16.4533 -16.4533 -16.3425 -16.3425 -16.3155 -16.3155 -13.4549 -13.4549 -13.4492 -13.4492 -10.9815 -10.9815 -10.9718 -10.9718 -10.7372 -10.7372 -10.7281 -10.7281 -10.6607 -10.6607 -10.6514 -10.6514 -8.4914 -8.4914 -8.4874 -8.4874 -7.6013 -7.6013 -7.5788 -7.5788 -4.2836 -4.2836 -4.1970 -4.1970 -3.4733 -3.4733 -3.3184 -3.3184 -3.1288 -3.1288 -3.0567 -3.0567 -2.9288 -2.9288 -2.8774 -2.8774 -2.7136 -2.7136 -2.6107 -2.6107 -2.5139 -2.5139 -2.4361 -2.4361 -2.4040 -2.4040 -2.3284 -2.3284 -2.1162 -2.1162 -2.1025 -2.1025 -2.0449 -2.0449 -1.9352 -1.9352 0.8185 0.8185 0.8909 0.8909 3.8207 3.8207 3.9027 3.9027 4.8974 4.8974 5.0661 5.0661 5.4279 5.4279 5.5328 5.5328 6.0302 6.0302 6.2600 6.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1504-0.0148 ( 9593 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7850 -16.7850 -16.7615 -16.7615 -16.4859 -16.4859 -16.4488 -16.4488 -16.3422 -16.3422 -16.3163 -16.3163 -13.4553 -13.4553 -13.4492 -13.4492 -10.9811 -10.9811 -10.9721 -10.9721 -10.7367 -10.7367 -10.7283 -10.7283 -10.6596 -10.6596 -10.6505 -10.6505 -8.4917 -8.4917 -8.4892 -8.4892 -7.6018 -7.6018 -7.5820 -7.5820 -4.2552 -4.2552 -4.2032 -4.2032 -3.4058 -3.4058 -3.3940 -3.3940 -3.1313 -3.1313 -3.0132 -3.0132 -2.9758 -2.9758 -2.8802 -2.8802 -2.7559 -2.7559 -2.5576 -2.5576 -2.4778 -2.4778 -2.4389 -2.4389 -2.3973 -2.3973 -2.3590 -2.3590 -2.1510 -2.1510 -2.1066 -2.1066 -2.0677 -2.0677 -1.9174 -1.9174 0.8361 0.8361 0.9195 0.9195 3.7521 3.7521 3.9233 3.9233 4.9479 4.9479 5.0628 5.0628 5.4832 5.4832 5.5788 5.5788 5.9571 5.9571 6.1124 6.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1504 0.1368 ( 9606 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7771 -16.7771 -16.7707 -16.7707 -16.4811 -16.4811 -16.4554 -16.4554 -16.3415 -16.3415 -16.3134 -16.3134 -13.4557 -13.4557 -13.4495 -13.4495 -10.9794 -10.9794 -10.9737 -10.9737 -10.7350 -10.7350 -10.7299 -10.7299 -10.6594 -10.6594 -10.6510 -10.6510 -8.4921 -8.4921 -8.4886 -8.4886 -7.6027 -7.6027 -7.5792 -7.5792 -4.2878 -4.2878 -4.1897 -4.1897 -3.4635 -3.4635 -3.3275 -3.3275 -3.0941 -3.0941 -3.0636 -3.0636 -2.9378 -2.9378 -2.8634 -2.8634 -2.7460 -2.7460 -2.5918 -2.5918 -2.5220 -2.5220 -2.4448 -2.4448 -2.4320 -2.4320 -2.3052 -2.3052 -2.1431 -2.1431 -2.0750 -2.0750 -2.0559 -2.0559 -1.9303 -1.9303 0.8254 0.8254 0.8955 0.8955 3.8099 3.8099 3.9205 3.9205 4.8838 4.8838 5.0571 5.0571 5.4349 5.4349 5.5633 5.5633 6.0253 6.0253 6.1979 6.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1504-0.1663 ( 9590 PWs) bands (ev): -27.2206 -27.2206 -27.2197 -27.2197 -16.7828 -16.7828 -16.7642 -16.7642 -16.4838 -16.4838 -16.4510 -16.4510 -16.3426 -16.3426 -16.3153 -16.3153 -13.4575 -13.4575 -13.4462 -13.4462 -10.9787 -10.9787 -10.9747 -10.9747 -10.7347 -10.7347 -10.7306 -10.7306 -10.6606 -10.6606 -10.6515 -10.6515 -8.4908 -8.4908 -8.4880 -8.4880 -7.5999 -7.5999 -7.5825 -7.5825 -4.2875 -4.2875 -4.1887 -4.1887 -3.4654 -3.4654 -3.3189 -3.3189 -3.1393 -3.1393 -3.0543 -3.0543 -2.9213 -2.9213 -2.9036 -2.9036 -2.6824 -2.6824 -2.5844 -2.5844 -2.4987 -2.4987 -2.4539 -2.4539 -2.4330 -2.4330 -2.3512 -2.3512 -2.1132 -2.1132 -2.0966 -2.0966 -2.0362 -2.0362 -1.9363 -1.9363 0.8436 0.8436 0.8554 0.8554 3.8147 3.8147 3.9015 3.9015 4.9118 4.9118 5.0418 5.0418 5.4939 5.4939 5.5463 5.5463 6.0229 6.0229 6.2372 6.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0932 ev ! total energy = -339.47561505 Ry Harris-Foulkes estimate = -339.47561505 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.88290889 Ry hartree contribution = 118.35213831 Ry xc contribution = -93.05924492 Ry ewald contribution = -179.88559955 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KC4N3.save init_run : 4.75s CPU 4.90s WALL ( 1 calls) electrons : 120.23s CPU 121.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.18s CPU 4.25s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 104.36s CPU 105.77s WALL ( 11 calls) sum_band : 14.81s CPU 15.04s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 0.86s CPU 0.90s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 736 calls) cegterg : 102.05s CPU 103.20s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.39s WALL ( 352 calls) addusdens : 0.65s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 63.13s CPU 64.28s WALL ( 1340 calls) s_psi : 4.64s CPU 4.61s WALL ( 1340 calls) g_psi : 0.10s CPU 0.10s WALL ( 956 calls) cdiaghg : 26.72s CPU 26.79s WALL ( 1308 calls) cegterg:over : 4.62s CPU 4.63s WALL ( 956 calls) cegterg:upda : 2.63s CPU 2.59s WALL ( 956 calls) cegterg:last : 1.12s CPU 1.12s WALL ( 352 calls) cdiaghg:chol : 1.12s CPU 1.09s WALL ( 1308 calls) cdiaghg:inve : 0.74s CPU 0.73s WALL ( 1308 calls) cdiaghg:para : 1.72s CPU 1.65s WALL ( 2616 calls) Called by h_psi: h_psi:vloc : 52.94s CPU 53.99s WALL ( 1340 calls) h_psi:vnl : 10.03s CPU 10.11s WALL ( 1340 calls) add_vuspsi : 4.62s CPU 4.63s WALL ( 1340 calls) General routines calbec : 7.32s CPU 7.48s WALL ( 1692 calls) fft : 0.32s CPU 0.30s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 59.57s CPU 60.95s WALL ( 440384 calls) interpolate : 0.09s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 44.25s CPU 45.39s WALL ( 440832 calls) PWSCF : 2m14.01s CPU 2m18.92s WALL This run was terminated on: 4:28:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=