Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:55 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 34 20 6 1992 940 147 Max 35 21 7 1998 967 152 Sum 2463 1495 439 143635 68647 10751 bravais-lattice index = 14 lattice parameter (alat) = 8.4070 a.u. unit-cell volume = 1438.9432 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 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)= 8.407013 celldm(2)= 1.368684 celldm(3)= 1.955808 celldm(4)= -0.235414 celldm(5)= -0.252340 celldm(6)= -0.197520 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.270343 1.341719 0.000000 ) a(3) = ( -0.493528 -0.569118 1.804916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.201490 0.336968 ) b(2) = ( 0.000000 0.745313 0.235009 ) b(3) = ( 0.000000 0.000000 0.554042 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1846808), wk = 0.0277778 k( 3) = ( 0.0000000 0.1863281 0.0587521), wk = 0.0277778 k( 4) = ( 0.0000000 0.1863281 0.2434330), wk = 0.0277778 k( 5) = ( 0.0000000 0.1863281 -0.1259287), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3726563 -0.1175043), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3726563 0.0671765), wk = 0.0277778 k( 8) = ( 0.1666667 0.0335817 0.0561614), wk = 0.0277778 k( 9) = ( 0.1666667 0.0335817 0.2408422), wk = 0.0277778 k( 10) = ( 0.1666667 0.0335817 -0.1285194), wk = 0.0277778 k( 11) = ( 0.1666667 0.2199098 0.1149135), wk = 0.0277778 k( 12) = ( 0.1666667 0.2199098 0.2995944), wk = 0.0277778 k( 13) = ( 0.1666667 0.2199098 -0.0697673), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3390746 -0.0613429), wk = 0.0277778 k( 15) = ( 0.1666667 -0.3390746 0.1233379), wk = 0.0277778 k( 16) = ( 0.1666667 -0.3390746 -0.2460237), wk = 0.0277778 k( 17) = ( 0.1666667 -0.1527465 -0.0025908), wk = 0.0277778 k( 18) = ( 0.1666667 -0.1527465 0.1820901), wk = 0.0277778 k( 19) = ( 0.1666667 -0.1527465 -0.1872716), wk = 0.0277778 k( 20) = ( 0.3333333 0.0671634 0.1123228), wk = 0.0277778 k( 21) = ( 0.3333333 0.0671634 0.2970036), wk = 0.0277778 k( 22) = ( 0.3333333 0.0671634 -0.0723580), wk = 0.0277778 k( 23) = ( 0.3333333 0.2534915 0.1710749), wk = 0.0277778 k( 24) = ( 0.3333333 0.2534915 0.3557557), wk = 0.0277778 k( 25) = ( 0.3333333 0.2534915 -0.0136059), wk = 0.0277778 k( 26) = ( 0.3333333 -0.3054929 -0.0051815), wk = 0.0277778 k( 27) = ( 0.3333333 -0.3054929 0.1794993), wk = 0.0277778 k( 28) = ( 0.3333333 -0.3054929 -0.1898623), wk = 0.0277778 k( 29) = ( 0.3333333 -0.1191648 0.0535706), wk = 0.0277778 k( 30) = ( 0.3333333 -0.1191648 0.2382514), wk = 0.0277778 k( 31) = ( 0.3333333 -0.1191648 -0.1311102), wk = 0.0277778 k( 32) = ( -0.5000000 -0.1007450 -0.1684842), wk = 0.0138889 k( 33) = ( -0.5000000 -0.1007450 0.0161967), wk = 0.0277778 k( 34) = ( -0.5000000 0.0855831 -0.1097320), wk = 0.0277778 k( 35) = ( -0.5000000 0.0855831 0.0749488), wk = 0.0277778 k( 36) = ( -0.5000000 0.0855831 -0.2944128), wk = 0.0277778 k( 37) = ( -0.5000000 -0.4734013 -0.2859885), wk = 0.0138889 k( 38) = ( -0.5000000 -0.4734013 -0.1013076), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0277778 k( 22) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0277778 k( 23) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0277778 k( 24) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 25) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 28) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 33) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 34) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 36) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 143635 G-vectors FFT dimensions: ( 50, 72, 96) Smooth grid: 68647 G-vectors FFT dimensions: ( 40, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 248, 70) NL pseudopotentials 0.30 Mb ( 124, 160) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1995) G-vector shells 0.01 Mb ( 1952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 248, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.34 Mb ( 160, 2, 70) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 57.99959, renormalised to 58.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 16.3 secs total energy = -186.28160718 Ry Harris-Foulkes estimate = -187.57239983 Ry estimated scf accuracy < 2.16750663 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.5 secs total energy = -186.68986609 Ry Harris-Foulkes estimate = -186.93678847 Ry estimated scf accuracy < 0.41994638 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 3.3 total cpu time spent up to now is 37.8 secs total energy = -186.78813290 Ry Harris-Foulkes estimate = -186.81144021 Ry estimated scf accuracy < 0.04475670 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 3.9 total cpu time spent up to now is 48.7 secs total energy = -186.79821857 Ry Harris-Foulkes estimate = -186.80179151 Ry estimated scf accuracy < 0.00722217 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 4.5 total cpu time spent up to now is 60.0 secs total energy = -186.79985303 Ry Harris-Foulkes estimate = -186.80002920 Ry estimated scf accuracy < 0.00036351 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 70.2 secs total energy = -186.79994819 Ry Harris-Foulkes estimate = -186.79995782 Ry estimated scf accuracy < 0.00002828 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.8 secs total energy = -186.79995396 Ry Harris-Foulkes estimate = -186.79995387 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 88.1 secs total energy = -186.79995413 Ry Harris-Foulkes estimate = -186.79995414 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8597 PWs) bands (ev): -19.5273 -19.5273 -19.4582 -19.4582 -15.3256 -15.3256 -12.8286 -12.8286 -12.5217 -12.5217 -10.9794 -10.9794 -10.7821 -10.7821 -10.0858 -10.0858 -9.4126 -9.4126 -8.5556 -8.5556 -8.5153 -8.5153 -8.4233 -8.4233 -7.7960 -7.7960 -7.6950 -7.6950 -6.9016 -6.9016 -5.1781 -5.1781 -4.8320 -4.8320 -4.4724 -4.4724 -3.5110 -3.5110 -2.7956 -2.7956 -2.5893 -2.5893 -0.7694 -0.7694 -0.2843 -0.2843 0.3896 0.3896 0.8400 0.8400 0.8757 0.8757 1.3139 1.3139 1.4080 1.4080 1.6056 1.6056 4.6405 4.6405 4.8330 4.8330 6.5406 6.5406 8.1380 8.1380 8.1994 8.1994 8.5760 8.5761 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 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 0.1847 ( 8605 PWs) bands (ev): -19.5106 -19.5106 -19.4757 -19.4757 -15.3218 -15.3218 -12.8296 -12.8296 -12.5339 -12.5339 -10.9476 -10.9476 -10.7933 -10.7933 -10.0729 -10.0729 -9.4473 -9.4473 -8.5999 -8.5999 -8.4975 -8.4975 -8.4185 -8.4185 -7.7769 -7.7769 -7.6784 -7.6784 -6.8873 -6.8873 -5.1943 -5.1943 -4.8312 -4.8312 -4.4714 -4.4714 -3.5238 -3.5238 -2.8060 -2.8060 -2.5823 -2.5823 -0.7397 -0.7397 -0.2519 -0.2519 0.3744 0.3744 0.8074 0.8074 0.8735 0.8735 1.3291 1.3291 1.3716 1.3716 1.6146 1.6146 4.6364 4.6364 4.8624 4.8624 6.7472 6.7472 7.6504 7.6504 8.0048 8.0048 8.2434 8.2434 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 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 0.1863 0.0588 ( 8605 PWs) bands (ev): -19.5237 -19.5237 -19.4601 -19.4601 -15.3174 -15.3174 -12.8691 -12.8691 -12.5176 -12.5176 -10.9655 -10.9655 -10.8598 -10.8598 -10.0503 -10.0503 -9.4213 -9.4213 -8.5363 -8.5363 -8.4662 -8.4662 -8.4144 -8.4144 -7.7358 -7.7358 -7.6876 -7.6876 -6.8823 -6.8823 -5.1431 -5.1431 -4.8610 -4.8610 -4.5265 -4.5265 -3.5144 -3.5144 -2.8282 -2.8282 -2.6248 -2.6248 -0.7459 -0.7459 -0.2467 -0.2467 0.3063 0.3063 0.6117 0.6117 1.0717 1.0717 1.2835 1.2835 1.4618 1.4618 1.5841 1.5841 4.6063 4.6063 4.8704 4.8704 6.9735 6.9735 7.8240 7.8240 8.1880 8.1880 8.3705 8.3705 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 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 0.1863 0.2434 ( 8610 PWs) bands (ev): -19.5060 -19.5060 -19.4785 -19.4785 -15.3137 -15.3137 -12.8686 -12.8686 -12.5299 -12.5299 -10.9771 -10.9771 -10.8355 -10.8355 -10.0343 -10.0343 -9.4411 -9.4411 -8.5484 -8.5484 -8.4846 -8.4846 -8.4106 -8.4106 -7.7190 -7.7190 -7.6727 -7.6727 -6.8755 -6.8755 -5.1557 -5.1557 -4.8599 -4.8599 -4.5247 -4.5247 -3.5263 -3.5263 -2.8325 -2.8325 -2.6253 -2.6253 -0.7252 -0.7252 -0.2351 -0.2351 0.3248 0.3248 0.6130 0.6130 1.0551 1.0551 1.2720 1.2720 1.4503 1.4503 1.5725 1.5725 4.5841 4.5841 4.9125 4.9125 7.2059 7.2059 7.5389 7.5389 8.0813 8.0813 8.2845 8.2845 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 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 0.1863-0.1259 ( 8601 PWs) bands (ev): -19.5115 -19.5115 -19.4728 -19.4728 -15.3136 -15.3136 -12.8660 -12.8660 -12.5299 -12.5299 -10.9858 -10.9858 -10.8698 -10.8698 -9.9944 -9.9944 -9.4037 -9.4037 -8.5696 -8.5696 -8.4735 -8.4735 -8.4138 -8.4138 -7.7304 -7.7304 -7.6781 -7.6781 -6.8951 -6.8951 -5.1513 -5.1513 -4.8631 -4.8631 -4.5239 -4.5239 -3.5140 -3.5140 -2.8292 -2.8292 -2.6209 -2.6209 -0.7210 -0.7210 -0.2745 -0.2745 0.2993 0.2993 0.6415 0.6415 1.0534 1.0534 1.2815 1.2815 1.4497 1.4497 1.5867 1.5867 4.6142 4.6142 4.8694 4.8694 7.1432 7.1432 7.8472 7.8472 8.1445 8.1445 8.5503 8.5503 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 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 = 0.0000-0.3727-0.1175 ( 8624 PWs) bands (ev): -19.5198 -19.5198 -19.4623 -19.4623 -15.3092 -15.3092 -12.9082 -12.9082 -12.5131 -12.5131 -11.0033 -11.0033 -10.8729 -10.8729 -10.0329 -10.0329 -9.4252 -9.4252 -8.5265 -8.5265 -8.4081 -8.4081 -8.4077 -8.4077 -7.6973 -7.6973 -7.6528 -7.6528 -6.8645 -6.8645 -5.1191 -5.1191 -4.8845 -4.8845 -4.5701 -4.5701 -3.5222 -3.5222 -2.8457 -2.8457 -2.6815 -2.6815 -0.7328 -0.7328 -0.2053 -0.2053 0.3249 0.3249 0.4007 0.4007 1.1446 1.1446 1.2700 1.2700 1.5239 1.5239 1.5600 1.5600 4.5363 4.5363 4.9490 4.9490 7.5481 7.5481 7.7076 7.7076 7.9915 7.9916 8.6402 8.6402 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 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 = 0.0000-0.3727 0.0672 ( 8586 PWs) bands (ev): -19.5074 -19.5074 -19.4752 -19.4752 -15.3053 -15.3053 -12.9042 -12.9042 -12.5261 -12.5261 -10.9953 -10.9953 -10.9258 -10.9258 -9.9630 -9.9630 -9.3970 -9.3970 -8.5352 -8.5352 -8.4451 -8.4451 -8.4064 -8.4064 -7.6924 -7.6924 -7.6429 -7.6429 -6.8874 -6.8874 -5.1270 -5.1270 -4.8897 -4.8897 -4.5676 -4.5676 -3.5160 -3.5160 -2.8445 -2.8445 -2.6714 -2.6714 -0.7208 -0.7208 -0.2484 -0.2484 0.2682 0.2682 0.5082 0.5082 1.1635 1.1635 1.2152 1.2152 1.5208 1.5208 1.5601 1.5601 4.5505 4.5505 4.9389 4.9389 7.6734 7.6734 7.9304 7.9304 8.0779 8.0779 8.5210 8.5210 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 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 = 0.1667 0.0336 0.0562 ( 8596 PWs) bands (ev): -19.5168 -19.5168 -19.4584 -19.4584 -15.3112 -15.3112 -12.8379 -12.8379 -12.5393 -12.5393 -10.9698 -10.9698 -10.7619 -10.7619 -10.0778 -10.0778 -9.4479 -9.4479 -8.5932 -8.5932 -8.5174 -8.5174 -8.4182 -8.4182 -7.7984 -7.7984 -7.6930 -7.6930 -6.8890 -6.8890 -5.1907 -5.1907 -4.8318 -4.8318 -4.4729 -4.4729 -3.5300 -3.5300 -2.9591 -2.9591 -2.5598 -2.5598 -0.5983 -0.5983 -0.3068 -0.3068 0.3663 0.3663 0.7927 0.7927 0.8491 0.8491 1.2335 1.2335 1.2955 1.2955 1.5630 1.5630 4.6923 4.6923 4.8922 4.8922 6.8515 6.8515 8.1200 8.1200 8.4116 8.4116 8.5085 8.5085 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 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 = 0.1667 0.0336 0.2408 ( 8594 PWs) bands (ev): -19.4906 -19.4906 -19.4852 -19.4852 -15.3078 -15.3078 -12.8389 -12.8389 -12.5475 -12.5475 -10.9528 -10.9528 -10.7699 -10.7699 -10.0645 -10.0645 -9.4656 -9.4656 -8.6144 -8.6144 -8.5202 -8.5202 -8.4130 -8.4130 -7.7819 -7.7819 -7.6795 -7.6795 -6.8965 -6.8965 -5.1973 -5.1973 -4.8301 -4.8301 -4.4718 -4.4718 -3.5211 -3.5211 -2.9687 -2.9687 -2.5572 -2.5572 -0.5674 -0.5674 -0.2890 -0.2890 0.3695 0.3695 0.7889 0.7889 0.8289 0.8289 1.2115 1.2115 1.2742 1.2742 1.5393 1.5393 4.7354 4.7354 4.8901 4.8901 7.0796 7.0796 7.7993 7.7993 8.2004 8.2004 8.4127 8.4127 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 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 = 0.1667 0.0336-0.1285 ( 8590 PWs) bands (ev): -19.5156 -19.5156 -19.4597 -19.4597 -15.3118 -15.3118 -12.8385 -12.8385 -12.5327 -12.5327 -10.9756 -10.9756 -10.7675 -10.7675 -10.0806 -10.0806 -9.4381 -9.4381 -8.5751 -8.5751 -8.5263 -8.5263 -8.4258 -8.4258 -7.8012 -7.8012 -7.6884 -7.6884 -6.9005 -6.9005 -5.1860 -5.1860 -4.8213 -4.8213 -4.4770 -4.4770 -3.5193 -3.5193 -2.9659 -2.9659 -2.5716 -2.5716 -0.5598 -0.5598 -0.3187 -0.3187 0.3759 0.3759 0.7955 0.7955 0.8321 0.8321 1.2131 1.2131 1.2683 1.2683 1.5503 1.5503 4.7213 4.7213 4.8784 4.8784 7.1737 7.1737 8.0303 8.0303 8.3599 8.3599 8.5041 8.5041 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 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 = 0.1667 0.2199 0.1149 ( 8590 PWs) bands (ev): -19.5122 -19.5122 -19.4613 -19.4613 -15.3030 -15.3030 -12.8763 -12.8763 -12.5332 -12.5332 -10.9752 -10.9752 -10.8190 -10.8190 -10.0788 -10.0788 -9.4498 -9.4498 -8.5351 -8.5351 -8.5014 -8.5014 -8.3889 -8.3889 -7.7367 -7.7367 -7.6831 -7.6831 -6.8657 -6.8657 -5.1421 -5.1421 -4.8703 -4.8703 -4.5181 -4.5181 -3.5270 -3.5270 -2.9879 -2.9879 -2.6202 -2.6202 -0.5936 -0.5936 -0.2651 -0.2651 0.3046 0.3046 0.6049 0.6049 0.9587 0.9587 1.2011 1.2011 1.3867 1.3867 1.4953 1.4953 4.7242 4.7242 4.8943 4.8943 7.4033 7.4033 7.7918 7.7918 8.3282 8.3282 8.5340 8.5341 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 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 = 0.1667 0.2199 0.2996 ( 8588 PWs) bands (ev): -19.4923 -19.4923 -19.4817 -19.4817 -15.2997 -15.2997 -12.8736 -12.8736 -12.5414 -12.5414 -10.9720 -10.9720 -10.8631 -10.8631 -10.0216 -10.0216 -9.4280 -9.4280 -8.5643 -8.5643 -8.5036 -8.5036 -8.3985 -8.3985 -7.7313 -7.7313 -7.6657 -7.6657 -6.8888 -6.8888 -5.1467 -5.1467 -4.8622 -4.8622 -4.5199 -4.5199 -3.5176 -3.5176 -2.9883 -2.9883 -2.6321 -2.6321 -0.5823 -0.5823 -0.2957 -0.2957 0.3009 0.3009 0.6495 0.6495 0.9448 0.9448 1.2057 1.2057 1.3736 1.3736 1.5101 1.5101 4.7012 4.7012 4.8740 4.8740 7.6653 7.6653 7.8619 7.8619 8.2990 8.2990 8.3884 8.3884 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 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 = 0.1667 0.2199-0.0698 ( 8598 PWs) bands (ev): -19.5137 -19.5137 -19.4597 -19.4597 -15.3031 -15.3031 -12.8732 -12.8732 -12.5309 -12.5309 -10.9808 -10.9808 -10.8700 -10.8700 -10.0276 -10.0276 -9.4096 -9.4096 -8.5499 -8.5499 -8.4953 -8.4953 -8.4006 -8.4006 -7.7512 -7.7512 -7.6818 -7.6818 -6.8868 -6.8868 -5.1358 -5.1358 -4.8683 -4.8683 -4.5182 -4.5182 -3.5118 -3.5118 -2.9928 -2.9928 -2.6236 -2.6236 -0.5516 -0.5516 -0.3121 -0.3121 0.2867 0.2867 0.6223 0.6223 0.9522 0.9522 1.1783 1.1783 1.3651 1.3651 1.5285 1.5285 4.7266 4.7266 4.8788 4.8788 7.6635 7.6635 8.1806 8.1806 8.2805 8.2805 8.6230 8.6230 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 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 = 0.1667-0.3391-0.0613 ( 8612 PWs) bands (ev): -19.5113 -19.5113 -19.4609 -19.4609 -15.2953 -15.2953 -12.9126 -12.9126 -12.5264 -12.5264 -10.9597 -10.9597 -10.8940 -10.8940 -10.0354 -10.0354 -9.4333 -9.4333 -8.5323 -8.5323 -8.4568 -8.4568 -8.4169 -8.4169 -7.6888 -7.6888 -7.6640 -7.6640 -6.8631 -6.8631 -5.1168 -5.1168 -4.8865 -4.8865 -4.5674 -4.5674 -3.5225 -3.5225 -2.9950 -2.9950 -2.6847 -2.6847 -0.5684 -0.5684 -0.2675 -0.2675 0.3322 0.3322 0.4659 0.4659 1.0210 1.0210 1.1943 1.1943 1.4549 1.4549 1.5251 1.5251 4.6504 4.6504 4.9158 4.9158 7.5141 7.5141 8.1581 8.1581 8.2561 8.2561 8.6259 8.6260 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 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 = 0.1667-0.3391 0.1233 ( 8600 PWs) bands (ev): -19.4940 -19.4940 -19.4787 -19.4787 -15.2913 -15.2913 -12.9080 -12.9080 -12.5394 -12.5394 -10.9856 -10.9856 -10.9164 -10.9164 -9.9615 -9.9615 -9.3995 -9.3995 -8.5489 -8.5489 -8.4727 -8.4727 -8.4351 -8.4351 -7.6953 -7.6953 -7.6424 -7.6424 -6.8904 -6.8904 -5.1203 -5.1203 -4.8956 -4.8956 -4.5632 -4.5632 -3.5111 -3.5111 -2.9976 -2.9976 -2.6754 -2.6754 -0.5514 -0.5514 -0.3126 -0.3126 0.3325 0.3325 0.5356 0.5356 1.0181 1.0181 1.1534 1.1534 1.4279 1.4279 1.5345 1.5345 4.6681 4.6681 4.8916 4.8916 7.7361 7.7361 8.3156 8.3156 8.4495 8.4495 8.5844 8.5844 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 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 = 0.1667-0.3391-0.2460 ( 8609 PWs) bands (ev): -19.5094 -19.5094 -19.4628 -19.4628 -15.2950 -15.2950 -12.9114 -12.9114 -12.5265 -12.5265 -10.9943 -10.9943 -10.8752 -10.8752 -10.0176 -10.0176 -9.4202 -9.4202 -8.5282 -8.5282 -8.4711 -8.4711 -8.4134 -8.4134 -7.7073 -7.7073 -7.6542 -7.6542 -6.8738 -6.8738 -5.1102 -5.1102 -4.8991 -4.8991 -4.5610 -4.5610 -3.5086 -3.5086 -3.0038 -3.0038 -2.6699 -2.6699 -0.5259 -0.5259 -0.2654 -0.2654 0.3067 0.3067 0.4596 0.4596 1.0205 1.0205 1.1394 1.1394 1.4419 1.4419 1.5108 1.5108 4.6637 4.6637 4.9590 4.9590 7.8059 7.8059 8.0680 8.0680 8.3559 8.3559 8.7116 8.7116 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 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 = 0.1667-0.1527-0.0026 ( 8618 PWs) bands (ev): -19.5159 -19.5159 -19.4580 -19.4580 -15.3036 -15.3036 -12.8752 -12.8752 -12.5324 -12.5324 -10.9642 -10.9642 -10.8294 -10.8294 -10.0310 -10.0310 -9.4329 -9.4329 -8.5712 -8.5712 -8.4765 -8.4765 -8.4587 -8.4587 -7.7438 -7.7438 -7.6869 -7.6869 -6.8833 -6.8833 -5.1560 -5.1560 -4.8507 -4.8507 -4.5327 -4.5327 -3.5247 -3.5247 -2.9739 -2.9739 -2.6124 -2.6124 -0.5638 -0.5638 -0.3181 -0.3181 0.3614 0.3614 0.6471 0.6471 0.9779 0.9779 1.2040 1.2040 1.3687 1.3687 1.5686 1.5686 4.6975 4.6975 4.8519 4.8519 7.0277 7.0277 8.3098 8.3098 8.3392 8.3392 8.6355 8.6355 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 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 = 0.1667-0.1527 0.1821 ( 8596 PWs) bands (ev): -19.4935 -19.4935 -19.4811 -19.4811 -15.2996 -15.2996 -12.8737 -12.8737 -12.5455 -12.5455 -10.9923 -10.9923 -10.8022 -10.8022 -9.9982 -9.9982 -9.4387 -9.4387 -8.5894 -8.5894 -8.5044 -8.5044 -8.4417 -8.4417 -7.7445 -7.7445 -7.6662 -7.6662 -6.8940 -6.8940 -5.1594 -5.1594 -4.8630 -4.8630 -4.5245 -4.5245 -3.5163 -3.5163 -2.9845 -2.9845 -2.5982 -2.5982 -0.5183 -0.5183 -0.2945 -0.2945 0.3472 0.3472 0.6166 0.6166 0.9601 0.9601 1.1666 1.1666 1.3438 1.3438 1.5806 1.5806 4.7154 4.7154 4.8663 4.8663 7.2083 7.2083 8.0479 8.0479 8.2859 8.2859 8.6902 8.6902 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 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 = 0.1667-0.1527-0.1873 ( 8603 PWs) bands (ev): -19.5114 -19.5114 -19.4626 -19.4626 -15.3039 -15.3039 -12.8777 -12.8777 -12.5283 -12.5283 -10.9616 -10.9616 -10.8108 -10.8108 -10.0564 -10.0564 -9.4498 -9.4498 -8.5436 -8.5436 -8.5006 -8.5006 -8.4498 -8.4498 -7.7421 -7.7421 -7.6837 -7.6837 -6.8857 -6.8857 -5.1501 -5.1501 -4.8514 -4.8514 -4.5298 -4.5298 -3.5134 -3.5134 -2.9844 -2.9844 -2.6098 -2.6098 -0.5169 -0.5169 -0.2867 -0.2867 0.3506 0.3506 0.5895 0.5895 0.9595 0.9595 1.1628 1.1628 1.3476 1.3476 1.5727 1.5727 4.7005 4.7005 4.9026 4.9026 7.3213 7.3213 7.9202 7.9202 8.3885 8.3885 8.5383 8.5383 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 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 0.0672 0.1123 ( 8568 PWs) bands (ev): -19.4931 -19.4931 -19.4613 -19.4613 -15.2828 -15.2828 -12.8595 -12.8595 -12.5649 -12.5649 -10.9737 -10.9737 -10.7214 -10.7214 -10.0599 -10.0599 -9.4835 -9.4835 -8.6238 -8.6238 -8.5549 -8.5549 -8.4118 -8.4118 -7.8166 -7.8166 -7.6908 -7.6908 -6.9074 -6.9074 -5.1987 -5.1987 -4.8282 -4.8282 -4.4750 -4.4750 -3.5226 -3.5226 -3.1910 -3.1910 -2.5337 -2.5337 -0.3974 -0.3974 -0.3552 -0.3552 0.3578 0.3578 0.5442 0.5442 0.7523 0.7523 1.1535 1.1535 1.2219 1.2219 1.4877 1.4877 4.7574 4.7574 5.1144 5.1144 7.5237 7.5237 8.0542 8.0542 8.8211 8.8212 8.9381 8.9381 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 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 0.0672 0.2970 ( 8565 PWs) bands (ev): -19.4909 -19.4909 -19.4635 -19.4635 -15.2834 -15.2834 -12.8603 -12.8603 -12.5587 -12.5587 -10.9780 -10.9780 -10.7271 -10.7271 -10.0634 -10.0634 -9.4770 -9.4770 -8.6047 -8.6047 -8.5658 -8.5658 -8.4150 -8.4150 -7.8130 -7.8130 -7.6899 -7.6899 -6.9207 -6.9207 -5.1940 -5.1940 -4.8183 -4.8183 -4.4803 -4.4803 -3.5114 -3.5114 -3.2060 -3.2060 -2.5440 -2.5440 -0.3959 -0.3959 -0.3128 -0.3128 0.3675 0.3675 0.5669 0.5669 0.7572 0.7572 1.1171 1.1171 1.1679 1.1679 1.4752 1.4752 4.7938 4.7938 5.0962 5.0962 7.8022 7.8022 8.3054 8.3054 8.4646 8.4646 8.5625 8.5625 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 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 0.0672-0.0724 ( 8590 PWs) bands (ev): -19.5065 -19.5065 -19.4474 -19.4474 -15.2865 -15.2865 -12.8597 -12.8597 -12.5521 -12.5521 -10.9729 -10.9729 -10.7267 -10.7267 -10.0817 -10.0817 -9.4859 -9.4859 -8.5938 -8.5938 -8.5486 -8.5486 -8.4280 -8.4280 -7.8196 -7.8196 -7.6953 -7.6953 -6.8832 -6.8832 -5.2025 -5.2025 -4.8120 -4.8120 -4.4864 -4.4864 -3.5541 -3.5541 -3.2051 -3.2051 -2.5548 -2.5548 -0.3914 -0.3914 -0.2874 -0.2874 0.3296 0.3296 0.5964 0.5964 0.7611 0.7611 1.0770 1.0770 1.2088 1.2088 1.5410 1.5410 4.7543 4.7543 5.0785 5.0785 7.8517 7.8517 7.9292 7.9292 8.6063 8.6063 8.7560 8.7560 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 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 0.2535 0.1711 ( 8589 PWs) bands (ev): -19.4899 -19.4899 -19.4631 -19.4631 -15.2749 -15.2749 -12.8926 -12.8926 -12.5566 -12.5566 -10.9658 -10.9658 -10.7950 -10.7950 -10.0704 -10.0704 -9.4625 -9.4625 -8.5741 -8.5741 -8.5437 -8.5437 -8.4043 -8.4043 -7.7556 -7.7556 -7.6766 -7.6766 -6.8897 -6.8897 -5.1398 -5.1398 -4.8692 -4.8692 -4.5156 -4.5156 -3.5109 -3.5109 -3.2042 -3.2042 -2.6311 -2.6311 -0.4140 -0.4140 -0.3074 -0.3074 0.2907 0.2907 0.5423 0.5423 0.7608 0.7608 1.0743 1.0743 1.3393 1.3393 1.4632 1.4632 4.8220 4.8220 5.0330 5.0330 7.8692 7.8692 7.9539 7.9539 8.7477 8.7477 8.8301 8.8301 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 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 0.2535 0.3558 ( 8580 PWs) bands (ev): -19.4910 -19.4910 -19.4619 -19.4619 -15.2749 -15.2749 -12.8902 -12.8902 -12.5549 -12.5549 -10.9824 -10.9824 -10.8171 -10.8171 -10.0319 -10.0319 -9.4431 -9.4431 -8.5806 -8.5806 -8.5413 -8.5413 -8.4250 -8.4250 -7.7584 -7.7584 -7.6657 -7.6657 -6.8918 -6.8918 -5.1433 -5.1433 -4.8602 -4.8602 -4.5212 -4.5212 -3.5178 -3.5178 -3.2197 -3.2197 -2.6430 -2.6430 -0.4063 -0.4063 -0.2921 -0.2921 0.3022 0.3022 0.5647 0.5647 0.7820 0.7820 1.0674 1.0674 1.2754 1.2754 1.5040 1.5040 4.7831 4.7831 5.0146 5.0146 8.0349 8.0349 8.2151 8.2151 8.5623 8.5623 8.7780 8.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535-0.0136 ( 8585 PWs) bands (ev): -19.5035 -19.5035 -19.4490 -19.4490 -15.2780 -15.2780 -12.8921 -12.8921 -12.5472 -12.5472 -10.9758 -10.9758 -10.7906 -10.7906 -10.0821 -10.0821 -9.4619 -9.4619 -8.5628 -8.5628 -8.5173 -8.5173 -8.4168 -8.4168 -7.7728 -7.7728 -7.6906 -7.6906 -6.8643 -6.8643 -5.1397 -5.1397 -4.8681 -4.8681 -4.5167 -4.5167 -3.5329 -3.5329 -3.2173 -3.2173 -2.6339 -2.6339 -0.4045 -0.4045 -0.2766 -0.2766 0.3435 0.3435 0.5696 0.5696 0.7878 0.7878 0.9804 0.9804 1.2880 1.2880 1.4704 1.4704 4.8664 4.8664 5.0154 5.0154 7.7894 7.7894 8.2372 8.2372 8.7330 8.7330 8.8375 8.8375 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 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 = 0.3333-0.3055-0.0052 ( 8611 PWs) bands (ev): -19.4912 -19.4912 -19.4608 -19.4608 -15.2669 -15.2669 -12.9237 -12.9237 -12.5521 -12.5521 -10.9421 -10.9421 -10.8651 -10.8651 -10.0356 -10.0356 -9.4418 -9.4418 -8.5563 -8.5563 -8.5160 -8.5160 -8.4769 -8.4769 -7.6941 -7.6941 -7.6555 -7.6555 -6.8714 -6.8714 -5.1070 -5.1070 -4.8998 -4.8998 -4.5604 -4.5604 -3.5081 -3.5081 -3.2261 -3.2261 -2.7117 -2.7117 -0.4060 -0.4060 -0.2827 -0.2827 0.3897 0.3897 0.4712 0.4712 0.8536 0.8536 1.0091 1.0091 1.3597 1.3597 1.5153 1.5153 4.8234 4.8234 4.9642 4.9642 7.7236 7.7236 8.1517 8.1517 8.6746 8.6747 8.8130 8.8130 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 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 = 0.3333-0.3055 0.1795 ( 8588 PWs) bands (ev): -19.4879 -19.4879 -19.4641 -19.4641 -15.2665 -15.2665 -12.9223 -12.9223 -12.5520 -12.5520 -10.9755 -10.9755 -10.8522 -10.8522 -10.0138 -10.0138 -9.4266 -9.4266 -8.5491 -8.5491 -8.5180 -8.5180 -8.4845 -8.4845 -7.7178 -7.7178 -7.6474 -7.6474 -6.8823 -6.8823 -5.1000 -5.1000 -4.9109 -4.9109 -4.5531 -4.5531 -3.4960 -3.4960 -3.2365 -3.2365 -2.6991 -2.6991 -0.4111 -0.4111 -0.2390 -0.2390 0.4134 0.4134 0.4586 0.4586 0.8332 0.8332 0.9690 0.9690 1.3385 1.3385 1.5021 1.5021 4.8470 4.8470 4.9642 4.9642 7.8941 7.8941 8.3000 8.3000 8.5383 8.5383 8.8118 8.8118 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 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 = 0.3333-0.3055-0.1899 ( 8595 PWs) bands (ev): -19.5013 -19.5013 -19.4503 -19.4503 -15.2704 -15.2704 -12.9262 -12.9262 -12.5393 -12.5393 -10.9446 -10.9446 -10.8401 -10.8401 -10.0836 -10.0836 -9.4534 -9.4534 -8.5467 -8.5467 -8.4891 -8.4891 -8.4562 -8.4562 -7.7153 -7.7153 -7.6812 -7.6812 -6.8582 -6.8582 -5.0973 -5.0973 -4.9055 -4.9055 -4.5535 -4.5535 -3.5042 -3.5042 -3.2354 -3.2354 -2.7008 -2.7008 -0.3898 -0.3898 -0.2042 -0.2042 0.3367 0.3367 0.4667 0.4667 0.8479 0.8479 0.9297 0.9297 1.3338 1.3338 1.5261 1.5261 4.8681 4.8681 4.9764 4.9764 7.7325 7.7325 8.3620 8.3620 8.6714 8.6714 8.8436 8.8436 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 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 = 0.3333-0.1192 0.0536 ( 8590 PWs) bands (ev): -19.4942 -19.4942 -19.4593 -19.4593 -15.2749 -15.2749 -12.8910 -12.8910 -12.5605 -12.5605 -10.9782 -10.9782 -10.7615 -10.7615 -10.0267 -10.0267 -9.4635 -9.4635 -8.6093 -8.6093 -8.5352 -8.5352 -8.4705 -8.4705 -7.7602 -7.7602 -7.6705 -7.6705 -6.8860 -6.8860 -5.1619 -5.1619 -4.8548 -4.8548 -4.5295 -4.5295 -3.5233 -3.5233 -3.2158 -3.2158 -2.6082 -2.6082 -0.3911 -0.3911 -0.3073 -0.3073 0.3679 0.3679 0.5638 0.5638 0.8169 0.8169 1.0516 1.0516 1.2910 1.2910 1.5417 1.5417 4.7747 4.7747 5.0048 5.0048 7.5416 7.5416 8.1990 8.1990 8.5380 8.5380 8.8887 8.8888 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 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 = 0.3333-0.1192 0.2383 ( 8578 PWs) bands (ev): -19.4877 -19.4877 -19.4659 -19.4659 -15.2752 -15.2752 -12.8927 -12.8927 -12.5558 -12.5558 -10.9744 -10.9744 -10.7653 -10.7653 -10.0365 -10.0365 -9.4602 -9.4602 -8.5804 -8.5804 -8.5600 -8.5600 -8.4509 -8.4509 -7.7780 -7.7780 -7.6720 -7.6720 -6.9091 -6.9091 -5.1466 -5.1466 -4.8632 -4.8632 -4.5209 -4.5209 -3.4901 -3.4901 -3.2270 -3.2270 -2.5958 -2.5958 -0.3866 -0.3866 -0.2326 -0.2326 0.3364 0.3364 0.5218 0.5218 0.7922 0.7922 0.9774 0.9774 1.2863 1.2863 1.5437 1.5437 4.8348 4.8348 5.0071 5.0071 7.7757 7.7757 8.1834 8.1834 8.6128 8.6128 8.7381 8.7382 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 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 = 0.3333-0.1192-0.1311 ( 8586 PWs) bands (ev): -19.5044 -19.5044 -19.4486 -19.4486 -15.2790 -15.2790 -12.8945 -12.8945 -12.5442 -12.5442 -10.9444 -10.9444 -10.7770 -10.7770 -10.0791 -10.0791 -9.4773 -9.4773 -8.5724 -8.5724 -8.5166 -8.5166 -8.4739 -8.4739 -7.7622 -7.7622 -7.6935 -7.6935 -6.8748 -6.8748 -5.1545 -5.1545 -4.8453 -4.8453 -4.5338 -4.5338 -3.5245 -3.5245 -3.2271 -3.2271 -2.6160 -2.6160 -0.3951 -0.3951 -0.2386 -0.2386 0.3729 0.3729 0.5508 0.5508 0.8050 0.8050 1.0155 1.0155 1.2753 1.2753 1.5144 1.5144 4.8638 4.8638 4.9869 4.9869 7.6132 7.6133 8.3485 8.3485 8.5366 8.5366 8.5981 8.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007-0.1685 ( 8530 PWs) bands (ev): -19.4727 -19.4727 -19.4712 -19.4712 -15.2687 -15.2687 -12.8719 -12.8719 -12.5730 -12.5730 -10.9869 -10.9869 -10.7018 -10.7018 -10.0498 -10.0498 -9.4833 -9.4833 -8.6297 -8.6297 -8.5785 -8.5785 -8.4089 -8.4089 -7.8344 -7.8344 -7.6883 -7.6883 -6.9392 -6.9392 -5.1940 -5.1940 -4.8246 -4.8246 -4.4769 -4.4769 -3.4922 -3.4922 -3.2859 -3.2859 -2.5258 -2.5258 -0.4515 -0.4515 -0.2850 -0.2850 0.3666 0.3666 0.3885 0.3885 0.6826 0.6826 1.1349 1.1349 1.2535 1.2535 1.4310 1.4310 4.8011 4.8011 5.2507 5.2507 7.9539 7.9539 8.2425 8.2425 8.7958 8.7958 8.8028 8.8029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1007 0.0162 ( 8566 PWs) bands (ev): -19.4958 -19.4958 -19.4477 -19.4477 -15.2720 -15.2720 -12.8721 -12.8721 -12.5645 -12.5645 -10.9718 -10.9718 -10.7075 -10.7075 -10.0728 -10.0728 -9.5069 -9.5069 -8.6009 -8.6009 -8.5745 -8.5745 -8.4215 -8.4215 -7.8257 -7.8257 -7.6966 -7.6966 -6.8937 -6.8937 -5.2077 -5.2077 -4.8102 -4.8102 -4.4897 -4.4897 -3.5477 -3.5477 -3.3019 -3.3019 -2.5446 -2.5446 -0.4301 -0.4301 -0.2073 -0.2073 0.3146 0.3146 0.4803 0.4803 0.6798 0.6798 1.0825 1.0825 1.2008 1.2008 1.5187 1.5187 4.7804 4.7804 5.2182 5.2182 7.8312 7.8312 8.2004 8.2004 8.7450 8.7450 8.9699 8.9699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0856-0.1097 ( 8583 PWs) bands (ev): -19.4744 -19.4744 -19.4685 -19.4685 -15.2606 -15.2606 -12.9015 -12.9015 -12.5685 -12.5685 -10.9782 -10.9782 -10.7600 -10.7600 -10.0381 -10.0381 -9.4627 -9.4627 -8.6061 -8.6061 -8.5747 -8.5747 -8.4432 -8.4432 -7.7717 -7.7717 -7.6634 -7.6634 -6.9092 -6.9092 -5.1472 -5.1472 -4.8636 -4.8636 -4.5209 -4.5209 -3.4921 -3.4921 -3.3098 -3.3098 -2.6224 -2.6224 -0.4292 -0.4292 -0.2329 -0.2329 0.2786 0.2786 0.4681 0.4681 0.7183 0.7183 1.0536 1.0536 1.3025 1.3025 1.5133 1.5133 4.8039 4.8039 5.1389 5.1389 8.0107 8.0107 8.2091 8.2092 8.5332 8.5332 8.9453 8.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0856 0.0749 ( 8579 PWs) bands (ev): -19.4948 -19.4948 -19.4477 -19.4477 -15.2639 -15.2639 -12.9022 -12.9022 -12.5590 -12.5590 -10.9664 -10.9664 -10.7578 -10.7578 -10.0700 -10.0700 -9.4841 -9.4841 -8.5880 -8.5880 -8.5346 -8.5346 -8.4693 -8.4693 -7.7689 -7.7689 -7.6801 -7.6801 -6.8672 -6.8672 -5.1568 -5.1568 -4.8524 -4.8524 -4.5303 -4.5303 -3.5355 -3.5355 -3.3231 -3.3231 -2.6375 -2.6375 -0.4359 -0.4359 -0.1669 -0.1669 0.3432 0.3432 0.4862 0.4862 0.7384 0.7384 1.0412 1.0412 1.2362 1.2362 1.4931 1.4931 4.8451 4.8451 5.1165 5.1165 7.8413 7.8413 8.3139 8.3139 8.5794 8.5794 8.6595 8.6595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0856-0.2944 ( 8562 PWs) bands (ev): -19.4929 -19.4929 -19.4495 -19.4495 -15.2641 -15.2641 -12.9033 -12.9033 -12.5573 -12.5573 -10.9564 -10.9564 -10.7608 -10.7608 -10.0848 -10.0848 -9.4791 -9.4791 -8.5885 -8.5885 -8.5390 -8.5390 -8.4361 -8.4361 -7.7853 -7.7853 -7.6932 -7.6932 -6.8875 -6.8875 -5.1421 -5.1421 -4.8631 -4.8631 -4.5196 -4.5196 -3.5048 -3.5048 -3.3174 -3.3174 -2.6224 -2.6224 -0.4485 -0.4485 -0.1682 -0.1682 0.3360 0.3360 0.4892 0.4892 0.7289 0.7289 0.9524 0.9524 1.2772 1.2772 1.4745 1.4745 4.8987 4.8987 5.1282 5.1282 7.8536 7.8536 8.3102 8.3102 8.5015 8.5015 8.8189 8.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4734-0.2860 ( 8580 PWs) bands (ev): -19.4749 -19.4749 -19.4669 -19.4669 -15.2523 -15.2523 -12.9309 -12.9309 -12.5638 -12.5638 -10.9644 -10.9644 -10.8190 -10.8190 -10.0325 -10.0325 -9.4421 -9.4421 -8.5722 -8.5722 -8.5289 -8.5289 -8.5281 -8.5281 -7.7044 -7.7044 -7.6387 -7.6387 -6.8818 -6.8818 -5.1006 -5.1006 -4.9101 -4.9101 -4.5559 -4.5559 -3.4868 -3.4868 -3.3334 -3.3334 -2.7243 -2.7243 -0.4291 -0.4291 -0.2131 -0.2131 0.3440 0.3440 0.4747 0.4747 0.8824 0.8824 0.9057 0.9057 1.3328 1.3328 1.4880 1.4880 4.8669 4.8669 5.0652 5.0652 7.8450 7.8450 8.3002 8.3002 8.5653 8.5653 8.7722 8.7722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4734-0.1013 ( 8592 PWs) bands (ev): -19.4919 -19.4919 -19.4495 -19.4495 -15.2559 -15.2559 -12.9330 -12.9330 -12.5518 -12.5518 -10.9352 -10.9352 -10.8260 -10.8260 -10.0824 -10.0824 -9.4573 -9.4573 -8.5529 -8.5529 -8.5111 -8.5111 -8.4967 -8.4967 -7.7238 -7.7238 -7.6742 -7.6742 -6.8634 -6.8634 -5.0937 -5.0937 -4.9118 -4.9118 -4.5504 -4.5504 -3.4874 -3.4874 -3.3400 -3.3400 -2.7201 -2.7201 -0.4397 -0.4397 -0.1079 -0.1079 0.3592 0.3592 0.4249 0.4249 0.7805 0.7805 0.9175 0.9175 1.2871 1.2871 1.5316 1.5316 4.9086 4.9086 5.0495 5.0495 7.8340 7.8340 8.2125 8.2125 8.5892 8.5893 8.8317 8.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6437 ev ! total energy = -186.79995414 Ry Harris-Foulkes estimate = -186.79995415 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.91955348 Ry hartree contribution = 73.99875719 Ry xc contribution = -64.87837465 Ry ewald contribution = -87.00078321 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H5C3BrN.save init_run : 4.00s CPU 4.16s WALL ( 1 calls) electrons : 89.78s CPU 91.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.77s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 78.96s CPU 80.21s WALL ( 9 calls) sum_band : 10.51s CPU 10.63s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 0.16s CPU 0.17s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 722 calls) cegterg : 77.98s CPU 79.07s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.32s WALL ( 342 calls) addusdens : 0.14s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 55.79s CPU 56.88s WALL ( 1433 calls) s_psi : 1.86s CPU 1.69s WALL ( 1433 calls) g_psi : 0.06s CPU 0.06s WALL ( 1053 calls) cdiaghg : 17.56s CPU 17.53s WALL ( 1395 calls) cegterg:over : 2.46s CPU 2.43s WALL ( 1053 calls) cegterg:upda : 1.56s CPU 1.67s WALL ( 1053 calls) cegterg:last : 0.55s CPU 0.59s WALL ( 342 calls) cdiaghg:chol : 0.86s CPU 0.78s WALL ( 1395 calls) cdiaghg:inve : 0.44s CPU 0.49s WALL ( 1395 calls) cdiaghg:para : 0.96s CPU 0.97s WALL ( 2790 calls) Called by h_psi: h_psi:vloc : 51.82s CPU 52.76s WALL ( 1433 calls) h_psi:vnl : 3.88s CPU 3.99s WALL ( 1433 calls) add_vuspsi : 1.44s CPU 1.54s WALL ( 1433 calls) General routines calbec : 3.14s CPU 3.17s WALL ( 1775 calls) fft : 0.16s CPU 0.16s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 58.39s CPU 59.31s WALL ( 326348 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 36.21s CPU 36.58s WALL ( 326718 calls) PWSCF : 1m39.97s CPU 1m44.42s WALL This run was terminated on: 4:27:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=