Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:33 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 32 9 3649 1530 243 Max 59 33 10 3656 1548 252 Sum 2077 1161 343 131439 55499 8881 bravais-lattice index = 14 lattice parameter (alat) = 6.2932 a.u. unit-cell volume = 1316.7970 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.293184 celldm(2)= 2.003027 celldm(3)= 2.637671 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.003027 0.000000 ) a(3) = ( 0.000000 0.000000 2.637671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.499244 -0.000000 ) b(3) = ( 0.000000 0.000000 0.379122 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1263741), wk = 0.0208333 k( 3) = ( 0.0000000 0.1248111 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1248111 0.1263741), wk = 0.0208333 k( 5) = ( 0.0000000 -0.2496222 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.2496222 0.1263741), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.1263741), wk = 0.0416667 k( 9) = ( 0.1250000 0.1248111 -0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.1248111 0.1263741), wk = 0.0416667 k( 11) = ( 0.1250000 -0.2496222 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.2496222 0.1263741), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.1263741), wk = 0.0416667 k( 15) = ( 0.2500000 0.1248111 -0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.1248111 0.1263741), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2496222 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.2496222 0.1263741), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.1263741), wk = 0.0416667 k( 21) = ( 0.3750000 0.1248111 -0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.1248111 0.1263741), wk = 0.0416667 k( 23) = ( 0.3750000 -0.2496222 -0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.2496222 0.1263741), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.1263741), wk = 0.0208333 k( 27) = ( -0.5000000 0.1248111 0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.1248111 0.1263741), wk = 0.0208333 k( 29) = ( -0.5000000 -0.2496222 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2496222 0.1263741), wk = 0.0208333 k( 31) = ( 0.0000000 0.1248111 -0.1263741), wk = 0.0208333 k( 32) = ( -0.1250000 0.1248111 -0.1263741), wk = 0.0416667 k( 33) = ( -0.2500000 0.1248111 -0.1263741), wk = 0.0416667 k( 34) = ( -0.3750000 0.1248111 -0.1263741), wk = 0.0416667 k( 35) = ( 0.5000000 0.1248111 -0.1263741), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 11) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0416667 k( 23) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 27) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 31) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 32) = ( -0.1250000 0.2500000 -0.3333333), wk = 0.0416667 k( 33) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 34) = ( -0.3750000 0.2500000 -0.3333333), wk = 0.0416667 k( 35) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0208333 Dense grid: 131439 G-vectors FFT dimensions: ( 40, 75, 96) Smooth grid: 55499 G-vectors FFT dimensions: ( 27, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 406, 92) NL pseudopotentials 0.76 Mb ( 203, 244) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.03 Mb ( 3650) G-vector shells 0.01 Mb ( 1680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 406, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.69 Mb ( 244, 2, 92) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 75.99867, renormalised to 76.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 15.4 secs total energy = -338.63971801 Ry Harris-Foulkes estimate = -340.95336908 Ry estimated scf accuracy < 3.45354417 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -336.27397469 Ry Harris-Foulkes estimate = -341.66153890 Ry estimated scf accuracy < 16.75088326 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.0 secs total energy = -337.12975229 Ry Harris-Foulkes estimate = -341.50509288 Ry estimated scf accuracy < 31.26972130 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.4 total cpu time spent up to now is 46.3 secs total energy = -339.87909607 Ry Harris-Foulkes estimate = -340.01773287 Ry estimated scf accuracy < 0.40848543 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.8 secs total energy = -339.90515200 Ry Harris-Foulkes estimate = -339.92009812 Ry estimated scf accuracy < 0.07966633 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.0 secs total energy = -339.90133875 Ry Harris-Foulkes estimate = -339.91371395 Ry estimated scf accuracy < 0.07051354 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -339.90468798 Ry Harris-Foulkes estimate = -339.91304586 Ry estimated scf accuracy < 0.05581577 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 74.6 secs total energy = -339.90795292 Ry Harris-Foulkes estimate = -339.90845871 Ry estimated scf accuracy < 0.00399893 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-06, avg # of iterations = 5.7 total cpu time spent up to now is 85.3 secs total energy = -339.90824393 Ry Harris-Foulkes estimate = -339.90843919 Ry estimated scf accuracy < 0.00109814 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.8 total cpu time spent up to now is 92.2 secs total energy = -339.90828460 Ry Harris-Foulkes estimate = -339.90832711 Ry estimated scf accuracy < 0.00016520 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.5 total cpu time spent up to now is 100.6 secs total energy = -339.90831113 Ry Harris-Foulkes estimate = -339.90831710 Ry estimated scf accuracy < 0.00001524 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.8 total cpu time spent up to now is 109.7 secs total energy = -339.90831329 Ry Harris-Foulkes estimate = -339.90831563 Ry estimated scf accuracy < 0.00000878 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 117.3 secs total energy = -339.90831438 Ry Harris-Foulkes estimate = -339.90831449 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 3.2 total cpu time spent up to now is 127.4 secs total energy = -339.90831448 Ry Harris-Foulkes estimate = -339.90831450 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.3 total cpu time spent up to now is 135.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6953 PWs) bands (ev): -16.0569 -16.0569 -15.7790 -15.7790 -15.7762 -15.7762 -15.7570 -15.7570 -14.5100 -14.5100 -14.3453 -14.3453 -14.2003 -14.2003 -14.1888 -14.1888 -7.1380 -7.1380 -7.1103 -7.1103 -7.0574 -7.0574 -6.8632 -6.8632 -3.6658 -3.6658 -3.4368 -3.4368 -2.7680 -2.7680 -2.6735 -2.6735 -2.2808 -2.2808 -2.0284 -2.0284 -1.8972 -1.8972 -1.5600 -1.5600 -1.4499 -1.4499 -1.4184 -1.4184 -1.1838 -1.1838 -1.1618 -1.1618 -0.2240 -0.2240 -0.1410 -0.1410 0.6363 0.6363 0.6402 0.6402 1.0591 1.0591 1.2784 1.2784 1.6434 1.6434 2.3268 2.3268 3.7385 3.7385 3.8644 3.8644 3.9663 3.9663 3.9933 3.9933 4.1156 4.1156 4.1214 4.1214 5.0104 5.0104 5.5266 5.5266 5.5558 5.5558 5.5931 5.5931 6.9594 6.9594 7.8294 7.8294 8.2840 8.2840 8.3219 8.3219 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 0.0000 0.0000 0.0000 0.0000 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 0.1264 ( 6914 PWs) bands (ev): -16.0057 -16.0057 -15.8813 -15.8813 -15.7622 -15.7622 -15.7364 -15.7364 -14.4285 -14.4285 -14.3021 -14.3021 -14.2778 -14.2778 -14.2208 -14.2208 -7.1158 -7.1158 -7.0741 -7.0741 -7.0478 -7.0478 -6.9258 -6.9258 -3.6724 -3.6724 -3.5757 -3.5757 -2.6468 -2.6468 -2.4530 -2.4530 -2.3813 -2.3813 -2.1981 -2.1981 -1.6753 -1.6753 -1.5334 -1.5334 -1.4783 -1.4783 -1.3624 -1.3624 -1.3493 -1.3493 -1.2358 -1.2358 -0.1851 -0.1851 -0.1405 -0.1405 0.6144 0.6144 0.6165 0.6165 1.1507 1.1507 1.2522 1.2522 1.7553 1.7553 2.0938 2.0938 3.7928 3.7928 3.8628 3.8628 4.0160 4.0160 4.0683 4.0683 4.1281 4.1281 4.1550 4.1550 5.1021 5.1021 5.4039 5.4039 5.4847 5.4847 5.5037 5.5037 7.1461 7.1461 7.6142 7.6142 7.8590 7.8590 8.4924 8.4924 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 0.0000 0.0000 0.0000 0.0000 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 0.1248-0.0000 ( 6941 PWs) bands (ev): -16.0204 -16.0204 -15.8291 -15.8291 -15.7699 -15.7699 -15.7512 -15.7512 -14.4975 -14.4975 -14.3846 -14.3846 -14.1880 -14.1880 -14.1764 -14.1764 -7.1361 -7.1361 -7.1154 -7.1154 -7.0289 -7.0289 -6.8918 -6.8918 -3.5833 -3.5833 -3.3517 -3.3517 -2.8245 -2.8245 -2.6454 -2.6454 -2.1156 -2.1156 -2.0448 -2.0448 -1.8959 -1.8959 -1.5564 -1.5564 -1.4684 -1.4684 -1.4519 -1.4519 -1.3954 -1.3954 -1.1974 -1.1974 -0.3989 -0.3989 -0.3438 -0.3438 0.7550 0.7550 0.7869 0.7869 1.0964 1.0964 1.2648 1.2648 1.7134 1.7134 2.2066 2.2066 3.7826 3.7826 3.8745 3.8745 3.9992 3.9992 4.0396 4.0396 4.1186 4.1186 4.1474 4.1474 5.1237 5.1237 5.4918 5.4918 5.5128 5.5128 5.5301 5.5301 7.0769 7.0769 8.0825 8.0825 8.1117 8.1117 8.4244 8.4244 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 0.0000 0.0000 0.0000 0.0000 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 0.1248 0.1264 ( 6945 PWs) bands (ev): -15.9731 -15.9731 -15.8624 -15.8624 -15.7978 -15.7978 -15.7546 -15.7546 -14.4259 -14.4259 -14.3530 -14.3530 -14.2384 -14.2384 -14.2132 -14.2132 -7.1080 -7.1080 -7.0610 -7.0610 -7.0517 -7.0517 -6.9485 -6.9485 -3.5793 -3.5793 -3.4763 -3.4763 -2.6986 -2.6986 -2.5258 -2.5258 -2.2319 -2.2319 -2.1310 -2.1310 -1.7273 -1.7273 -1.5422 -1.5422 -1.5278 -1.5278 -1.4718 -1.4718 -1.3589 -1.3589 -1.2567 -1.2567 -0.4148 -0.4148 -0.3831 -0.3831 0.7782 0.7782 0.8176 0.8176 1.1593 1.1593 1.2397 1.2397 1.8135 1.8135 2.0628 2.0628 3.7928 3.7928 3.8528 3.8528 4.0224 4.0224 4.0499 4.0499 4.0999 4.0999 4.1522 4.1522 5.1983 5.1983 5.4028 5.4028 5.4760 5.4760 5.5374 5.5374 7.2116 7.2116 7.5839 7.5839 8.2388 8.2388 8.6320 8.6320 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2496 0.0000 ( 6928 PWs) bands (ev): -15.9286 -15.9286 -15.9286 -15.9286 -15.7575 -15.7575 -15.7575 -15.7575 -14.4526 -14.4526 -14.4526 -14.4526 -14.1717 -14.1717 -14.1717 -14.1717 -7.1272 -7.1272 -7.1272 -7.1272 -6.9605 -6.9605 -6.9605 -6.9605 -3.4038 -3.4038 -3.4037 -3.4037 -2.6863 -2.6863 -2.6863 -2.6863 -1.9942 -1.9942 -1.9942 -1.9942 -1.8662 -1.8662 -1.8661 -1.8661 -1.5166 -1.5166 -1.5166 -1.5166 -1.2890 -1.2890 -1.2890 -1.2890 -0.5337 -0.5337 -0.5336 -0.5336 0.8650 0.8650 0.8651 0.8651 1.1870 1.1870 1.1871 1.1871 1.9410 1.9410 1.9410 1.9410 3.8500 3.8500 3.8500 3.8500 4.0599 4.0599 4.0599 4.0599 4.1491 4.1491 4.1491 4.1491 5.3537 5.3537 5.3538 5.3538 5.4652 5.4652 5.4652 5.4652 7.5033 7.5033 7.5034 7.5034 8.4869 8.4869 8.4870 8.4870 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2496 0.1264 ( 6940 PWs) bands (ev): -15.8934 -15.8934 -15.8933 -15.8933 -15.8018 -15.8018 -15.8017 -15.8017 -14.4033 -14.4033 -14.4032 -14.4032 -14.2126 -14.2126 -14.2126 -14.2126 -7.0857 -7.0857 -7.0857 -7.0857 -7.0017 -7.0017 -7.0017 -7.0017 -3.4236 -3.4236 -3.4235 -3.4235 -2.6538 -2.6538 -2.6538 -2.6538 -1.9737 -1.9737 -1.9737 -1.9737 -1.8969 -1.8969 -1.8968 -1.8968 -1.4988 -1.4988 -1.4988 -1.4988 -1.3115 -1.3115 -1.3114 -1.3114 -0.5592 -0.5592 -0.5592 -0.5592 0.9143 0.9143 0.9144 0.9144 1.1964 1.1964 1.1965 1.1965 1.9525 1.9525 1.9526 1.9526 3.8200 3.8200 3.8200 3.8200 4.0376 4.0376 4.0376 4.0376 4.1016 4.1016 4.1017 4.1017 5.3513 5.3513 5.3513 5.3513 5.5201 5.5201 5.5201 5.5201 7.4508 7.4508 7.4509 7.4509 8.5466 8.5466 8.5466 8.5466 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.0000 ( 6927 PWs) bands (ev): -16.0208 -16.0208 -15.7572 -15.7572 -15.7545 -15.7545 -15.7423 -15.7423 -14.4764 -14.4764 -14.3268 -14.3268 -14.1926 -14.1926 -14.1790 -14.1790 -7.1124 -7.1124 -7.0809 -7.0809 -7.0338 -7.0338 -6.8610 -6.8610 -3.6207 -3.6207 -3.3522 -3.3522 -2.7847 -2.7847 -2.6505 -2.6505 -2.2342 -2.2342 -2.0355 -2.0355 -1.9176 -1.9176 -1.7725 -1.7725 -1.6482 -1.6482 -1.6335 -1.6335 -1.3956 -1.3956 -1.1745 -1.1745 -0.1651 -0.1651 -0.1070 -0.1070 0.5013 0.5013 0.5565 0.5565 1.0993 1.0993 1.2552 1.2552 1.3462 1.3462 2.0116 2.0116 3.8075 3.8075 3.9329 3.9329 3.9582 3.9582 4.0486 4.0486 4.1053 4.1053 4.1915 4.1915 5.0885 5.0885 5.4309 5.4309 5.4623 5.4623 5.5934 5.5934 7.1595 7.1595 8.0131 8.0131 8.2642 8.2642 8.4155 8.4155 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000 0.1264 ( 6927 PWs) bands (ev): -15.9722 -15.9722 -15.8550 -15.8550 -15.7422 -15.7422 -15.7198 -15.7198 -14.4012 -14.4012 -14.2870 -14.2870 -14.2623 -14.2623 -14.2111 -14.2111 -7.0889 -7.0889 -7.0493 -7.0493 -7.0274 -7.0274 -6.9178 -6.9178 -3.6166 -3.6166 -3.5029 -3.5029 -2.6640 -2.6640 -2.4284 -2.4284 -2.3815 -2.3815 -2.1826 -2.1826 -1.7379 -1.7379 -1.7018 -1.7018 -1.6658 -1.6658 -1.5899 -1.5899 -1.4476 -1.4476 -1.3333 -1.3333 -0.1204 -0.1204 -0.0912 -0.0912 0.4784 0.4784 0.5088 0.5088 1.1739 1.1739 1.2465 1.2465 1.4649 1.4649 1.7965 1.7965 3.8727 3.8727 3.9706 3.9706 3.9765 3.9765 4.0642 4.0642 4.1179 4.1179 4.2144 4.2144 5.1518 5.1518 5.3091 5.3091 5.4344 5.4344 5.5368 5.5368 7.3039 7.3039 7.7139 7.7139 8.0876 8.0876 8.6920 8.6920 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1248-0.0000 ( 6921 PWs) bands (ev): -15.9863 -15.9863 -15.8062 -15.8062 -15.7491 -15.7491 -15.7342 -15.7342 -14.4657 -14.4657 -14.3631 -14.3631 -14.1805 -14.1805 -14.1678 -14.1678 -7.1102 -7.1102 -7.0866 -7.0866 -7.0082 -7.0082 -6.8866 -6.8866 -3.5406 -3.5406 -3.2855 -3.2855 -2.8126 -2.8126 -2.6237 -2.6237 -2.1187 -2.1187 -2.0526 -2.0526 -1.9193 -1.9193 -1.7340 -1.7340 -1.7208 -1.7208 -1.5972 -1.5972 -1.4600 -1.4600 -1.3431 -1.3431 -0.3402 -0.3402 -0.3035 -0.3035 0.6240 0.6240 0.6857 0.6857 1.1242 1.1242 1.2299 1.2299 1.4400 1.4400 1.9093 1.9093 3.8563 3.8563 3.9708 3.9708 3.9875 3.9875 4.0328 4.0328 4.1357 4.1357 4.1896 4.1896 5.1587 5.1587 5.3838 5.3838 5.4019 5.4019 5.5549 5.5549 7.3189 7.3189 8.2148 8.2148 8.3668 8.3668 8.4606 8.4606 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1248 0.1264 ( 6948 PWs) bands (ev): -15.9416 -15.9416 -15.8382 -15.8382 -15.7749 -15.7749 -15.7362 -15.7362 -14.4000 -14.4000 -14.3343 -14.3343 -14.2257 -14.2257 -14.2032 -14.2032 -7.0820 -7.0820 -7.0380 -7.0380 -7.0308 -7.0308 -6.9381 -6.9381 -3.5286 -3.5286 -3.4151 -3.4151 -2.6967 -2.6967 -2.5157 -2.5157 -2.2333 -2.2333 -2.1311 -2.1311 -1.7610 -1.7610 -1.7169 -1.7169 -1.6879 -1.6879 -1.6310 -1.6310 -1.4780 -1.4780 -1.4100 -1.4100 -0.3615 -0.3615 -0.3291 -0.3291 0.6411 0.6411 0.6835 0.6835 1.1985 1.1985 1.2554 1.2554 1.5167 1.5167 1.7598 1.7598 3.8661 3.8661 3.9494 3.9494 3.9915 3.9915 4.0512 4.0512 4.1354 4.1354 4.1874 4.1874 5.1963 5.1963 5.3557 5.3557 5.4199 5.4199 5.4864 5.4864 7.4348 7.4348 7.7887 7.7887 8.4049 8.4049 8.7768 8.7768 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2496 0.0000 ( 6910 PWs) bands (ev): -15.8998 -15.8998 -15.8997 -15.8997 -15.7388 -15.7388 -15.7386 -15.7386 -14.4255 -14.4255 -14.4253 -14.4253 -14.1643 -14.1643 -14.1642 -14.1642 -7.1003 -7.1003 -7.0998 -7.0998 -6.9475 -6.9475 -6.9474 -6.9474 -3.3627 -3.3627 -3.3619 -3.3619 -2.6631 -2.6631 -2.6613 -2.6613 -2.0070 -2.0070 -2.0052 -2.0052 -1.9426 -1.9426 -1.9391 -1.9391 -1.6386 -1.6386 -1.6379 -1.6379 -1.4821 -1.4821 -1.4818 -1.4818 -0.4737 -0.4737 -0.4734 -0.4734 0.7402 0.7402 0.7431 0.7431 1.1765 1.1765 1.1793 1.1793 1.6682 1.6682 1.6683 1.6683 3.9272 3.9272 3.9440 3.9440 4.0407 4.0407 4.0565 4.0565 4.1491 4.1491 4.1838 4.1838 5.2635 5.2635 5.2704 5.2704 5.4419 5.4419 5.4484 5.4484 7.8047 7.8047 7.8066 7.8066 8.5282 8.5282 8.5309 8.5309 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2496 0.1264 ( 6938 PWs) bands (ev): -15.8673 -15.8673 -15.8673 -15.8673 -15.7790 -15.7790 -15.7789 -15.7789 -14.3807 -14.3807 -14.3806 -14.3806 -14.2017 -14.2017 -14.2016 -14.2016 -7.0619 -7.0619 -7.0615 -7.0615 -6.9855 -6.9855 -6.9853 -6.9853 -3.3785 -3.3785 -3.3781 -3.3781 -2.6431 -2.6431 -2.6422 -2.6422 -1.9924 -1.9924 -1.9905 -1.9905 -1.9444 -1.9444 -1.9415 -1.9415 -1.6387 -1.6387 -1.6383 -1.6383 -1.4945 -1.4945 -1.4942 -1.4942 -0.5066 -0.5066 -0.5064 -0.5064 0.7581 0.7581 0.7594 0.7594 1.2424 1.2424 1.2439 1.2439 1.6486 1.6486 1.6488 1.6488 3.8939 3.8939 3.8997 3.8997 4.0197 4.0197 4.0300 4.0300 4.1416 4.1416 4.1587 4.1587 5.3250 5.3250 5.3318 5.3318 5.4127 5.4127 5.4191 5.4191 7.7641 7.7641 7.7651 7.7651 8.5999 8.5999 8.6010 8.6010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6948 PWs) bands (ev): -15.9271 -15.9271 -15.7113 -15.7113 -15.7036 -15.7036 -15.7015 -15.7015 -14.3888 -14.3888 -14.2796 -14.2796 -14.1764 -14.1764 -14.1601 -14.1601 -7.0465 -7.0465 -7.0088 -7.0088 -6.9764 -6.9764 -6.8592 -6.8592 -3.5214 -3.5214 -3.1338 -3.1338 -2.8819 -2.8819 -2.5936 -2.5936 -2.1668 -2.1668 -2.1488 -2.1488 -2.1073 -2.1073 -2.0687 -2.0687 -2.0416 -2.0416 -1.9990 -1.9990 -1.8004 -1.8004 -1.2626 -1.2626 -0.0371 -0.0371 -0.0272 -0.0272 0.2919 0.2919 0.4164 0.4164 0.7945 0.7945 1.0417 1.0417 1.1168 1.1168 1.4342 1.4342 3.8567 3.8567 3.8819 3.8819 3.9134 3.9134 4.0588 4.0588 4.2645 4.2645 4.3420 4.3420 5.2279 5.2279 5.3319 5.3319 5.3881 5.3881 5.5321 5.5321 7.5481 7.5481 8.0177 8.0177 8.5815 8.5815 8.6461 8.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1264 ( 6942 PWs) bands (ev): -15.8866 -15.8866 -15.7910 -15.7910 -15.6939 -15.6939 -15.6811 -15.6811 -14.3316 -14.3316 -14.2494 -14.2494 -14.2260 -14.2260 -14.1895 -14.1895 -7.0226 -7.0226 -6.9885 -6.9885 -6.9756 -6.9756 -6.9000 -6.9000 -3.4907 -3.4907 -3.3282 -3.3282 -2.7634 -2.7634 -2.4557 -2.4557 -2.3570 -2.3570 -2.1355 -2.1355 -2.1297 -2.1297 -2.0764 -2.0764 -1.9929 -1.9929 -1.9211 -1.9211 -1.6808 -1.6808 -1.4053 -1.4053 -0.0042 -0.0042 0.0295 0.0295 0.2400 0.2400 0.3368 0.3368 0.9208 0.9208 1.1059 1.1059 1.1339 1.1339 1.2445 1.2445 3.8635 3.8635 3.9028 3.9028 3.9700 3.9700 4.0335 4.0335 4.2738 4.2738 4.3328 4.3328 5.2080 5.2080 5.2303 5.2303 5.4493 5.4493 5.5644 5.5644 7.6285 7.6285 7.9024 7.9024 8.6293 8.6293 8.6619 8.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1248-0.0000 ( 6912 PWs) bands (ev): -15.8985 -15.8985 -15.7518 -15.7518 -15.6988 -15.6988 -15.6944 -15.6944 -14.3831 -14.3831 -14.3083 -14.3083 -14.1649 -14.1649 -14.1510 -14.1510 -7.0453 -7.0453 -7.0167 -7.0167 -6.9570 -6.9570 -6.8757 -6.8757 -3.4462 -3.4462 -3.1393 -3.1393 -2.8063 -2.8063 -2.5714 -2.5714 -2.3153 -2.3153 -2.1573 -2.1573 -2.1134 -2.1134 -2.0788 -2.0788 -1.9933 -1.9933 -1.8716 -1.8716 -1.7700 -1.7700 -1.4067 -1.4067 -0.2244 -0.2244 -0.2079 -0.2079 0.4295 0.4295 0.5144 0.5144 0.8103 0.8103 1.0046 1.0046 1.1860 1.1860 1.3952 1.3952 3.8717 3.8717 3.9143 3.9143 3.9368 3.9368 4.0353 4.0353 4.2776 4.2776 4.3375 4.3375 5.1749 5.1749 5.2714 5.2714 5.3844 5.3844 5.5627 5.5627 7.7584 7.7584 8.2535 8.2535 8.5232 8.5232 8.7619 8.7619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1248 0.1264 ( 6934 PWs) bands (ev): -15.8618 -15.8618 -15.7801 -15.7801 -15.7186 -15.7186 -15.6925 -15.6925 -14.3345 -14.3345 -14.2880 -14.2880 -14.1958 -14.1958 -14.1801 -14.1801 -7.0195 -7.0195 -6.9885 -6.9885 -6.9713 -6.9713 -6.9129 -6.9129 -3.4157 -3.4157 -3.2761 -3.2761 -2.7249 -2.7249 -2.5237 -2.5237 -2.2904 -2.2904 -2.2631 -2.2631 -2.0975 -2.0975 -2.0272 -2.0272 -1.9628 -1.9628 -1.9257 -1.9257 -1.6698 -1.6698 -1.4884 -1.4884 -0.2494 -0.2494 -0.2040 -0.2040 0.4085 0.4085 0.4805 0.4805 0.9289 0.9289 1.0868 1.0868 1.1974 1.1974 1.2537 1.2537 3.8722 3.8722 3.9127 3.9127 3.9682 3.9682 4.0117 4.0117 4.2908 4.2908 4.3262 4.3262 5.1652 5.1652 5.2926 5.2926 5.3983 5.3983 5.4992 5.4992 7.8377 7.8377 8.1041 8.1041 8.6472 8.6472 8.7720 8.7720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496-0.0000 ( 6912 PWs) bands (ev): -15.8276 -15.8276 -15.8275 -15.8275 -15.6944 -15.6944 -15.6941 -15.6941 -14.3559 -14.3559 -14.3555 -14.3555 -14.1492 -14.1492 -14.1490 -14.1490 -7.0344 -7.0344 -7.0337 -7.0337 -6.9153 -6.9153 -6.9152 -6.9152 -3.2733 -3.2733 -3.2714 -3.2714 -2.6132 -2.6132 -2.6109 -2.6109 -2.3142 -2.3142 -2.3113 -2.3113 -2.1127 -2.1127 -2.1064 -2.1064 -1.8106 -1.8106 -1.8089 -1.8089 -1.6929 -1.6929 -1.6901 -1.6901 -0.3509 -0.3509 -0.3502 -0.3502 0.5422 0.5422 0.5443 0.5443 0.8989 0.8989 0.9003 0.9003 1.3005 1.3005 1.3012 1.3012 3.9157 3.9157 3.9301 3.9301 3.9607 3.9607 4.0007 4.0007 4.2986 4.2986 4.3259 4.3259 5.1446 5.1446 5.1589 5.1589 5.4959 5.4959 5.5100 5.5100 8.2609 8.2609 8.2626 8.2626 8.5442 8.5442 8.5490 8.5490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496 0.1264 ( 6930 PWs) bands (ev): -15.8034 -15.8034 -15.8033 -15.8033 -15.7233 -15.7233 -15.7231 -15.7231 -14.3242 -14.3242 -14.3240 -14.3240 -14.1762 -14.1762 -14.1761 -14.1761 -7.0063 -7.0063 -7.0058 -7.0058 -6.9428 -6.9428 -6.9427 -6.9427 -3.2811 -3.2811 -3.2802 -3.2802 -2.6295 -2.6295 -2.6284 -2.6284 -2.2538 -2.2538 -2.2497 -2.2497 -2.1513 -2.1513 -2.1453 -2.1453 -1.7851 -1.7851 -1.7841 -1.7841 -1.7083 -1.7083 -1.7069 -1.7069 -0.3806 -0.3806 -0.3803 -0.3803 0.5229 0.5229 0.5240 0.5240 0.9949 0.9949 0.9963 0.9963 1.2649 1.2649 1.2659 1.2659 3.9003 3.9003 3.9069 3.9069 3.9650 3.9650 3.9843 3.9843 4.3077 4.3077 4.3211 4.3211 5.2126 5.2126 5.2242 5.2242 5.4095 5.4095 5.4210 5.4210 8.2708 8.2708 8.2721 8.2721 8.5749 8.5749 8.5765 8.5765 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000-0.0000 ( 6950 PWs) bands (ev): -15.8146 -15.8146 -15.6964 -15.6964 -15.6487 -15.6487 -15.6474 -15.6474 -14.2820 -14.2820 -14.2239 -14.2239 -14.1678 -14.1678 -14.1576 -14.1576 -6.9673 -6.9673 -6.9343 -6.9343 -6.9189 -6.9189 -6.8693 -6.8693 -3.4551 -3.4551 -3.2126 -3.2126 -2.7423 -2.7423 -2.5997 -2.5997 -2.5121 -2.5121 -2.3680 -2.3680 -2.3648 -2.3648 -2.3036 -2.3036 -2.1466 -2.1466 -2.0425 -2.0425 -1.8726 -1.8726 -1.4390 -1.4390 -0.0017 -0.0017 0.0581 0.0581 0.1852 0.1852 0.3052 0.3052 0.4880 0.4880 0.8790 0.8790 0.8982 0.8982 0.9455 0.9455 3.8238 3.8238 3.8782 3.8782 3.8909 3.8909 3.9728 3.9728 4.3840 4.3840 4.4322 4.4322 5.3037 5.3037 5.4088 5.4088 5.4172 5.4172 5.4403 5.4403 7.7339 7.7339 7.7364 7.7364 8.7822 8.7822 8.8344 8.8344 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000 0.1264 ( 6944 PWs) bands (ev): -15.7881 -15.7881 -15.7302 -15.7302 -15.6470 -15.6470 -15.6453 -15.6453 -14.2507 -14.2507 -14.2084 -14.2084 -14.1933 -14.1933 -14.1757 -14.1757 -6.9516 -6.9516 -6.9267 -6.9267 -6.9197 -6.9197 -6.8879 -6.8879 -3.4137 -3.4137 -3.2768 -3.2768 -2.8487 -2.8487 -2.6546 -2.6546 -2.4417 -2.4417 -2.4251 -2.4251 -2.3064 -2.3064 -2.1986 -2.1986 -2.1691 -2.1691 -1.9812 -1.9812 -1.7798 -1.7798 -1.5487 -1.5487 -0.0050 -0.0050 0.0468 0.0468 0.1959 0.1959 0.2756 0.2756 0.5555 0.5555 0.7897 0.7897 0.9369 0.9369 0.9439 0.9439 3.7800 3.7800 3.8278 3.8278 3.9208 3.9208 3.9841 3.9841 4.3911 4.3911 4.4200 4.4200 5.2595 5.2595 5.2776 5.2776 5.5384 5.5384 5.5841 5.5841 7.8791 7.8791 7.9747 7.9747 8.3895 8.3895 8.5318 8.5318 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1248-0.0000 ( 6932 PWs) bands (ev): -15.7954 -15.7954 -15.7084 -15.7084 -15.6533 -15.6533 -15.6490 -15.6490 -14.2845 -14.2845 -14.2460 -14.2460 -14.1566 -14.1566 -14.1468 -14.1468 -6.9735 -6.9735 -6.9480 -6.9480 -6.9029 -6.9029 -6.8698 -6.8698 -3.3825 -3.3825 -3.1780 -3.1780 -2.7934 -2.7934 -2.6114 -2.6114 -2.4953 -2.4953 -2.4866 -2.4866 -2.3749 -2.3749 -2.3175 -2.3175 -2.0882 -2.0882 -1.9437 -1.9437 -1.7838 -1.7838 -1.5072 -1.5072 -0.1594 -0.1594 -0.0979 -0.0979 0.3079 0.3079 0.3569 0.3569 0.4663 0.4663 0.6967 0.6967 0.9982 0.9982 1.0670 1.0670 3.8093 3.8093 3.8715 3.8715 3.9090 3.9090 3.9506 3.9506 4.3912 4.3912 4.4287 4.4287 5.2392 5.2392 5.2664 5.2664 5.4786 5.4786 5.5650 5.5650 7.9419 7.9419 7.9692 7.9692 8.6389 8.6389 8.6890 8.6890 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1248 0.1264 ( 6949 PWs) bands (ev): -15.7721 -15.7721 -15.7256 -15.7256 -15.6606 -15.6606 -15.6511 -15.6511 -14.2615 -14.2615 -14.2400 -14.2400 -14.1680 -14.1680 -14.1612 -14.1612 -6.9578 -6.9578 -6.9398 -6.9398 -6.9076 -6.9076 -6.8866 -6.8866 -3.3520 -3.3520 -3.2406 -3.2406 -2.7870 -2.7870 -2.6296 -2.6296 -2.5556 -2.5556 -2.5243 -2.5243 -2.3436 -2.3436 -2.2342 -2.2342 -2.0592 -2.0592 -1.9034 -1.9034 -1.7462 -1.7462 -1.5768 -1.5768 -0.1655 -0.1655 -0.0648 -0.0648 0.2155 0.2155 0.3569 0.3569 0.5132 0.5132 0.6804 0.6804 1.0316 1.0316 1.0589 1.0589 3.7998 3.7998 3.8653 3.8653 3.9138 3.9138 3.9666 3.9666 4.3989 4.3989 4.4201 4.4201 5.2143 5.2143 5.3462 5.3462 5.4076 5.4076 5.5403 5.5403 8.0903 8.0903 8.1892 8.1892 8.3577 8.3577 8.6104 8.6104 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2496-0.0000 ( 6924 PWs) bands (ev): -15.7497 -15.7497 -15.7496 -15.7496 -15.6530 -15.6530 -15.6526 -15.6526 -14.2756 -14.2756 -14.2750 -14.2750 -14.1431 -14.1431 -14.1429 -14.1429 -6.9691 -6.9691 -6.9686 -6.9686 -6.8808 -6.8808 -6.8803 -6.8803 -3.2249 -3.2249 -3.2218 -3.2218 -2.7519 -2.7519 -2.7484 -2.7484 -2.5709 -2.5709 -2.5678 -2.5678 -2.3004 -2.3004 -2.2914 -2.2914 -1.9123 -1.9123 -1.9112 -1.9112 -1.6864 -1.6864 -1.6812 -1.6812 -0.2407 -0.2407 -0.2392 -0.2392 0.3639 0.3639 0.3666 0.3666 0.5355 0.5355 0.5387 0.5387 1.0953 1.0953 1.0978 1.0978 3.8216 3.8216 3.8390 3.8390 3.9121 3.9121 3.9435 3.9435 4.4036 4.4036 4.4195 4.4195 5.1877 5.1877 5.1964 5.1964 5.5697 5.5697 5.5803 5.5803 8.3143 8.3143 8.3144 8.3144 8.4241 8.4241 8.4250 8.4250 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2496 0.1264 ( 6940 PWs) bands (ev): -15.7378 -15.7378 -15.7377 -15.7377 -15.6665 -15.6665 -15.6662 -15.6662 -14.2639 -14.2639 -14.2636 -14.2636 -14.1531 -14.1531 -14.1530 -14.1530 -6.9564 -6.9564 -6.9561 -6.9561 -6.8926 -6.8926 -6.8924 -6.8924 -3.2369 -3.2369 -3.2354 -3.2354 -2.7378 -2.7378 -2.7366 -2.7366 -2.5382 -2.5382 -2.5373 -2.5373 -2.3686 -2.3686 -2.3627 -2.3627 -1.8330 -1.8330 -1.8315 -1.8315 -1.7251 -1.7251 -1.7210 -1.7210 -0.2415 -0.2415 -0.2408 -0.2408 0.3531 0.3531 0.3534 0.3534 0.5277 0.5277 0.5281 0.5281 1.1176 1.1176 1.1194 1.1194 3.8529 3.8529 3.8677 3.8677 3.9178 3.9178 3.9400 3.9400 4.4096 4.4096 4.4180 4.4180 5.2468 5.2468 5.2536 5.2536 5.4322 5.4322 5.4398 5.4398 8.3424 8.3424 8.3435 8.3435 8.5161 8.5161 8.5163 8.5163 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 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 6966 PWs) bands (ev): -15.7288 -15.7288 -15.7287 -15.7287 -15.6252 -15.6252 -15.6251 -15.6251 -14.1968 -14.1968 -14.1967 -14.1967 -14.1825 -14.1825 -14.1824 -14.1824 -6.9038 -6.9038 -6.9037 -6.9037 -6.8989 -6.8989 -6.8988 -6.8988 -3.4039 -3.4039 -3.4038 -3.4038 -2.6771 -2.6771 -2.6771 -2.6771 -2.4789 -2.4789 -2.4789 -2.4789 -2.3258 -2.3258 -2.3257 -2.3257 -2.2467 -2.2467 -2.2467 -2.2467 -1.6556 -1.6556 -1.6555 -1.6555 0.0013 0.0013 0.0014 0.0014 0.2135 0.2135 0.2136 0.2136 0.6292 0.6292 0.6292 0.6292 0.7925 0.7925 0.7926 0.7926 3.8484 3.8484 3.8484 3.8484 3.9007 3.9007 3.9008 3.9008 4.4328 4.4328 4.4328 4.4328 5.3418 5.3418 5.3419 5.3419 5.4861 5.4861 5.4861 5.4861 7.6896 7.6896 7.6896 7.6896 8.6661 8.6661 8.6662 8.6662 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 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1264 ( 6942 PWs) bands (ev): -15.7245 -15.7245 -15.7244 -15.7244 -15.6299 -15.6299 -15.6298 -15.6298 -14.1937 -14.1937 -14.1935 -14.1935 -14.1852 -14.1852 -14.1851 -14.1851 -6.9084 -6.9084 -6.9083 -6.9083 -6.8925 -6.8925 -6.8924 -6.8924 -3.3940 -3.3940 -3.3938 -3.3938 -2.7710 -2.7710 -2.7680 -2.7680 -2.5408 -2.5408 -2.5386 -2.5386 -2.3194 -2.3194 -2.3181 -2.3181 -2.0247 -2.0247 -2.0239 -2.0239 -1.7289 -1.7289 -1.7282 -1.7282 -0.0415 -0.0415 -0.0375 -0.0375 0.2683 0.2683 0.2699 0.2699 0.5485 0.5485 0.5520 0.5520 0.8484 0.8484 0.8492 0.8492 3.7461 3.7461 3.7897 3.7897 3.9036 3.9036 3.9507 3.9507 4.4295 4.4295 4.4374 4.4374 5.2796 5.2796 5.3007 5.3007 5.6038 5.6038 5.6137 5.6137 7.9600 7.9600 7.9613 7.9613 8.3173 8.3173 8.3244 8.3244 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 0.0000 0.0000 0.0000 0.0000 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 0.1248 0.0000 ( 6944 PWs) bands (ev): -15.7221 -15.7221 -15.7220 -15.7220 -15.6312 -15.6312 -15.6309 -15.6309 -14.2211 -14.2211 -14.2204 -14.2204 -14.1599 -14.1599 -14.1598 -14.1598 -6.9305 -6.9305 -6.9301 -6.9301 -6.8751 -6.8751 -6.8744 -6.8744 -3.3367 -3.3367 -3.3353 -3.3353 -2.7774 -2.7774 -2.7755 -2.7755 -2.5361 -2.5361 -2.5325 -2.5325 -2.3567 -2.3567 -2.3473 -2.3473 -2.0869 -2.0869 -2.0847 -2.0847 -1.6491 -1.6491 -1.6458 -1.6458 -0.1115 -0.1115 -0.1103 -0.1103 0.2701 0.2701 0.2722 0.2722 0.4778 0.4778 0.4807 0.4807 0.9358 0.9358 0.9388 0.9388 3.8073 3.8073 3.8232 3.8232 3.8951 3.8951 3.9175 3.9175 4.4295 4.4295 4.4373 4.4373 5.2741 5.2741 5.2749 5.2749 5.5645 5.5645 5.5667 5.5667 7.8844 7.8844 7.8856 7.8856 8.5461 8.5461 8.5461 8.5461 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 0.0000 0.0000 0.0000 0.0000 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 0.1248 0.1264 ( 6940 PWs) bands (ev): -15.7182 -15.7182 -15.7173 -15.7173 -15.6360 -15.6360 -15.6352 -15.6352 -14.2242 -14.2242 -14.2211 -14.2211 -14.1590 -14.1590 -14.1561 -14.1561 -6.9289 -6.9289 -6.9244 -6.9244 -6.8797 -6.8797 -6.8746 -6.8746 -3.3565 -3.3565 -3.3185 -3.3185 -2.7775 -2.7775 -2.7081 -2.7081 -2.6770 -2.6770 -2.6179 -2.6179 -2.3947 -2.3947 -2.2673 -2.2673 -2.0174 -2.0174 -1.9053 -1.9053 -1.7524 -1.7524 -1.6564 -1.6564 -0.1436 -0.1436 -0.0057 -0.0057 0.1289 0.1289 0.3288 0.3288 0.3962 0.3962 0.4944 0.4944 0.9580 0.9580 0.9835 0.9835 3.7673 3.7673 3.8375 3.8375 3.8911 3.8911 3.9480 3.9480 4.4303 4.4303 4.4373 4.4373 5.2386 5.2386 5.3643 5.3643 5.4463 5.4463 5.5878 5.5878 8.1248 8.1248 8.1584 8.1584 8.2700 8.2700 8.4012 8.4012 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2496 0.0000 ( 6952 PWs) bands (ev): -15.7144 -15.7144 -15.7143 -15.7143 -15.6382 -15.6382 -15.6377 -15.6377 -14.2339 -14.2339 -14.2331 -14.2331 -14.1486 -14.1486 -14.1485 -14.1485 -6.9432 -6.9432 -6.9429 -6.9429 -6.8649 -6.8649 -6.8641 -6.8641 -3.2352 -3.2352 -3.2317 -3.2317 -2.9034 -2.9034 -2.8999 -2.8999 -2.6120 -2.6120 -2.6082 -2.6082 -2.3170 -2.3170 -2.3079 -2.3079 -1.9356 -1.9356 -1.9353 -1.9353 -1.6849 -1.6849 -1.6787 -1.6787 -0.1969 -0.1969 -0.1950 -0.1950 0.2460 0.2460 0.2503 0.2503 0.4454 0.4454 0.4498 0.4498 1.0149 1.0149 1.0185 1.0185 3.7790 3.7790 3.7967 3.7967 3.8933 3.8933 3.9196 3.9196 4.4284 4.4284 4.4390 4.4390 5.2292 5.2292 5.2319 5.2319 5.6206 5.6206 5.6258 5.6258 8.1777 8.1777 8.1784 8.1784 8.3507 8.3507 8.3514 8.3514 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2496 0.1264 ( 6960 PWs) bands (ev): -15.7100 -15.7100 -15.7100 -15.7100 -15.6426 -15.6426 -15.6423 -15.6423 -14.2370 -14.2370 -14.2366 -14.2366 -14.1450 -14.1450 -14.1449 -14.1449 -6.9378 -6.9378 -6.9376 -6.9376 -6.8692 -6.8692 -6.8688 -6.8688 -3.2590 -3.2590 -3.2574 -3.2574 -2.8576 -2.8576 -2.8555 -2.8555 -2.5978 -2.5978 -2.5969 -2.5969 -2.3971 -2.3971 -2.3921 -2.3921 -1.8439 -1.8439 -1.8411 -1.8411 -1.7290 -1.7290 -1.7237 -1.7237 -0.1729 -0.1729 -0.1719 -0.1719 0.2982 0.2982 0.2994 0.2994 0.3338 0.3338 0.3349 0.3349 1.0508 1.0508 1.0531 1.0531 3.8304 3.8304 3.8461 3.8461 3.9005 3.9005 3.9207 3.9207 4.4313 4.4313 4.4369 4.4369 5.2769 5.2769 5.2772 5.2772 5.4693 5.4693 5.4702 5.4702 8.2267 8.2267 8.2275 8.2275 8.4674 8.4674 8.4683 8.4683 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 0.0000 0.0000 0.0000 0.0000 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 0.1248-0.1264 ( 6945 PWs) bands (ev): -15.9731 -15.9731 -15.8624 -15.8624 -15.7978 -15.7978 -15.7546 -15.7546 -14.4258 -14.4258 -14.3530 -14.3530 -14.2383 -14.2383 -14.2133 -14.2133 -7.1080 -7.1080 -7.0610 -7.0610 -7.0518 -7.0518 -6.9485 -6.9485 -3.5793 -3.5793 -3.4763 -3.4763 -2.6986 -2.6986 -2.5258 -2.5258 -2.2319 -2.2319 -2.1310 -2.1310 -1.7273 -1.7273 -1.5421 -1.5421 -1.5278 -1.5278 -1.4717 -1.4717 -1.3589 -1.3589 -1.2566 -1.2566 -0.4148 -0.4148 -0.3831 -0.3831 0.7781 0.7781 0.8177 0.8177 1.1593 1.1593 1.2397 1.2397 1.8134 1.8134 2.0628 2.0628 3.7928 3.7928 3.8528 3.8528 4.0224 4.0224 4.0499 4.0499 4.0999 4.0999 4.1522 4.1522 5.1983 5.1983 5.4028 5.4028 5.4759 5.4759 5.5374 5.5374 7.2116 7.2116 7.5839 7.5839 8.2387 8.2387 8.6320 8.6320 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1250 0.1248-0.1264 ( 6948 PWs) bands (ev): -15.9416 -15.9416 -15.8382 -15.8382 -15.7750 -15.7750 -15.7361 -15.7361 -14.4000 -14.4000 -14.3343 -14.3343 -14.2257 -14.2257 -14.2032 -14.2032 -7.0820 -7.0820 -7.0380 -7.0380 -7.0308 -7.0308 -6.9381 -6.9381 -3.5286 -3.5286 -3.4151 -3.4151 -2.6967 -2.6967 -2.5157 -2.5157 -2.2333 -2.2333 -2.1312 -2.1312 -1.7610 -1.7610 -1.7169 -1.7169 -1.6878 -1.6878 -1.6310 -1.6310 -1.4780 -1.4780 -1.4099 -1.4099 -0.3614 -0.3614 -0.3292 -0.3292 0.6411 0.6411 0.6835 0.6835 1.1985 1.1985 1.2554 1.2554 1.5167 1.5167 1.7598 1.7598 3.8661 3.8661 3.9494 3.9494 3.9915 3.9915 4.0512 4.0512 4.1354 4.1354 4.1874 4.1874 5.1963 5.1963 5.3557 5.3557 5.4199 5.4199 5.4863 5.4863 7.4348 7.4348 7.7888 7.7888 8.4049 8.4049 8.7768 8.7769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1248-0.1264 ( 6934 PWs) bands (ev): -15.8618 -15.8618 -15.7801 -15.7801 -15.7187 -15.7187 -15.6924 -15.6924 -14.3345 -14.3345 -14.2880 -14.2880 -14.1958 -14.1958 -14.1801 -14.1801 -7.0195 -7.0195 -6.9886 -6.9886 -6.9712 -6.9712 -6.9129 -6.9129 -3.4157 -3.4157 -3.2761 -3.2761 -2.7250 -2.7250 -2.5237 -2.5237 -2.2904 -2.2904 -2.2631 -2.2631 -2.0975 -2.0975 -2.0272 -2.0272 -1.9628 -1.9628 -1.9257 -1.9257 -1.6698 -1.6698 -1.4884 -1.4884 -0.2493 -0.2493 -0.2041 -0.2041 0.4085 0.4085 0.4805 0.4805 0.9288 0.9288 1.0869 1.0869 1.1974 1.1974 1.2537 1.2537 3.8722 3.8722 3.9127 3.9127 3.9682 3.9682 4.0117 4.0117 4.2908 4.2908 4.3262 4.3262 5.1652 5.1652 5.2926 5.2926 5.3983 5.3983 5.4992 5.4992 7.8377 7.8377 8.1041 8.1041 8.6472 8.6472 8.7720 8.7720 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3750 0.1248-0.1264 ( 6949 PWs) bands (ev): -15.7721 -15.7721 -15.7256 -15.7256 -15.6607 -15.6607 -15.6510 -15.6510 -14.2615 -14.2615 -14.2400 -14.2400 -14.1680 -14.1680 -14.1613 -14.1613 -6.9578 -6.9578 -6.9398 -6.9398 -6.9075 -6.9075 -6.8867 -6.8867 -3.3520 -3.3520 -3.2406 -3.2406 -2.7870 -2.7870 -2.6296 -2.6296 -2.5556 -2.5556 -2.5243 -2.5243 -2.3436 -2.3436 -2.2342 -2.2342 -2.0592 -2.0592 -1.9034 -1.9034 -1.7462 -1.7462 -1.5768 -1.5768 -0.1654 -0.1654 -0.0649 -0.0649 0.2155 0.2155 0.3569 0.3569 0.5131 0.5131 0.6804 0.6804 1.0316 1.0316 1.0588 1.0588 3.7997 3.7997 3.8653 3.8653 3.9138 3.9138 3.9666 3.9666 4.3989 4.3989 4.4201 4.4201 5.2143 5.2143 5.3462 5.3462 5.4076 5.4076 5.5403 5.5403 8.0902 8.0902 8.1892 8.1892 8.3577 8.3577 8.6104 8.6104 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 0.0000 0.0000 0.0000 0.0000 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 0.1248-0.1264 ( 6940 PWs) bands (ev): -15.7181 -15.7181 -15.7174 -15.7174 -15.6361 -15.6361 -15.6351 -15.6351 -14.2242 -14.2242 -14.2212 -14.2212 -14.1590 -14.1590 -14.1560 -14.1560 -6.9289 -6.9289 -6.9244 -6.9244 -6.8796 -6.8796 -6.8746 -6.8746 -3.3565 -3.3565 -3.3184 -3.3184 -2.7775 -2.7775 -2.7080 -2.7080 -2.6770 -2.6770 -2.6179 -2.6179 -2.3947 -2.3947 -2.2673 -2.2673 -2.0173 -2.0173 -1.9054 -1.9054 -1.7524 -1.7524 -1.6563 -1.6563 -0.1436 -0.1436 -0.0058 -0.0058 0.1289 0.1289 0.3288 0.3288 0.3962 0.3962 0.4944 0.4944 0.9581 0.9581 0.9834 0.9834 3.7673 3.7673 3.8375 3.8375 3.8911 3.8911 3.9480 3.9480 4.4303 4.4303 4.4373 4.4373 5.2386 5.2386 5.3643 5.3643 5.4463 5.4463 5.5878 5.5878 8.1248 8.1248 8.1584 8.1584 8.2700 8.2700 8.4011 8.4011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7446 ev ! total energy = -339.90831448 Ry Harris-Foulkes estimate = -339.90831449 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.20034629 Ry hartree contribution = 111.76810366 Ry xc contribution = -128.91069461 Ry ewald contribution = -183.56537725 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file FeH2xCN2x2.save init_run : 3.99s CPU 4.30s WALL ( 1 calls) electrons : 124.14s CPU 129.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 3.64s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 106.05s CPU 109.79s WALL ( 15 calls) sum_band : 16.77s CPU 17.36s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.09s WALL ( 16 calls) newd : 1.18s CPU 1.70s WALL ( 16 calls) mix_rho : 0.07s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.57s WALL ( 1085 calls) cegterg : 101.57s CPU 102.64s WALL ( 525 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.96s WALL ( 525 calls) addusdens : 0.79s CPU 1.19s WALL ( 15 calls) Called by *egterg: h_psi : 61.52s CPU 62.54s WALL ( 1965 calls) s_psi : 5.65s CPU 5.59s WALL ( 1965 calls) g_psi : 0.16s CPU 0.17s WALL ( 1405 calls) cdiaghg : 22.59s CPU 23.00s WALL ( 1930 calls) cegterg:over : 4.74s CPU 4.64s WALL ( 1405 calls) cegterg:upda : 3.51s CPU 3.56s WALL ( 1405 calls) cegterg:last : 1.62s CPU 1.53s WALL ( 525 calls) cdiaghg:chol : 1.16s CPU 1.36s WALL ( 1930 calls) cdiaghg:inve : 0.98s CPU 1.00s WALL ( 1930 calls) cdiaghg:para : 1.61s CPU 1.68s WALL ( 3860 calls) Called by h_psi: h_psi:vloc : 48.30s CPU 49.09s WALL ( 1965 calls) h_psi:vnl : 12.84s CPU 13.10s WALL ( 1965 calls) add_vuspsi : 6.11s CPU 6.29s WALL ( 1965 calls) General routines calbec : 9.38s CPU 9.48s WALL ( 2490 calls) fft : 0.27s CPU 0.28s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 53.36s CPU 54.02s WALL ( 582492 calls) interpolate : 0.06s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 20.51s CPU 20.93s WALL ( 583096 calls) PWSCF : 2m13.51s CPU 2m24.40s WALL This run was terminated on: 16:12:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=