Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:41 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 51 14 2801 1391 212 Max 82 52 15 2806 1416 217 Sum 2917 1843 517 100887 50447 7677 bravais-lattice index = 14 lattice parameter (alat) = 11.5916 a.u. unit-cell volume = 1058.7928 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.591579 celldm(2)= 1.000000 celldm(3)= 0.784969 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.784969 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.273936 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2123226), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4246452), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6369678), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2123226), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4246452), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6369678), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2123226), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4246452), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6369678), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2123226), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4246452), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6369678), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2123226), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4246452), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6369678), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2123226), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4246452), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2123226), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4246452), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 100887 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 50447 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 368, 86) NL pseudopotentials 0.52 Mb ( 184, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2803) G-vector shells 0.01 Mb ( 1348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 368, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.95249, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 11.8 secs total energy = -536.43139961 Ry Harris-Foulkes estimate = -537.51991662 Ry estimated scf accuracy < 1.41775108 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.9 total cpu time spent up to now is 20.0 secs total energy = -536.52812785 Ry Harris-Foulkes estimate = -537.73553196 Ry estimated scf accuracy < 2.75979582 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.2 secs total energy = -537.12743716 Ry Harris-Foulkes estimate = -537.14397494 Ry estimated scf accuracy < 0.04138346 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 6.6 total cpu time spent up to now is 35.9 secs total energy = -537.13329412 Ry Harris-Foulkes estimate = -537.13452950 Ry estimated scf accuracy < 0.00380736 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 5.5 total cpu time spent up to now is 44.5 secs total energy = -537.13409361 Ry Harris-Foulkes estimate = -537.13426833 Ry estimated scf accuracy < 0.00034322 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.2 total cpu time spent up to now is 50.9 secs total energy = -537.13416201 Ry Harris-Foulkes estimate = -537.13416144 Ry estimated scf accuracy < 0.00000158 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs total energy = -537.13416261 Ry Harris-Foulkes estimate = -537.13416296 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.9 total cpu time spent up to now is 65.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6315 PWs) bands (ev): -57.2014 -57.2014 -31.5833 -31.5833 -24.1784 -24.1784 -24.1396 -24.1396 -20.4103 -20.4103 -20.3224 -20.3224 -18.0433 -18.0433 -17.7848 -17.7848 -17.7843 -17.7843 -17.5553 -17.5553 -17.1963 -17.1963 -17.1183 -17.1183 -5.2420 -5.2420 -4.9947 -4.9947 -4.4772 -4.4772 -4.3596 -4.3596 -4.1409 -4.1409 -4.1001 -4.1001 -0.7471 -0.7471 -0.3722 -0.3722 -0.3604 -0.3604 -0.0676 -0.0676 0.0438 0.0438 0.0645 0.0645 0.3045 0.3045 0.5414 0.5414 0.6007 0.6007 0.9380 0.9380 1.0835 1.0835 1.0900 1.0900 1.3559 1.3559 1.4584 1.4584 1.5082 1.5082 1.5553 1.5553 1.5792 1.5792 1.7258 1.7258 8.1889 8.1889 9.1177 9.1177 9.2120 9.2120 9.6255 9.6255 12.6260 12.6260 12.7187 12.7187 12.7867 12.7867 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 0.0000 0.0000 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 0.2123 ( 6309 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1780 -24.1780 -24.1405 -24.1405 -20.4012 -20.4012 -20.3232 -20.3232 -18.0457 -18.0457 -17.7901 -17.7901 -17.7897 -17.7897 -17.5552 -17.5552 -17.2001 -17.2001 -17.1128 -17.1128 -5.2340 -5.2340 -5.0164 -5.0164 -4.4684 -4.4684 -4.3405 -4.3405 -4.1725 -4.1725 -4.1285 -4.1285 -0.7218 -0.7218 -0.3724 -0.3724 -0.3635 -0.3635 -0.0538 -0.0538 -0.0033 -0.0033 0.0165 0.0165 0.3610 0.3610 0.6055 0.6055 0.6385 0.6385 0.9572 0.9572 1.1346 1.1346 1.1422 1.1422 1.3114 1.3114 1.3862 1.3862 1.4443 1.4443 1.5823 1.5823 1.6035 1.6035 1.7044 1.7044 8.3601 8.3601 9.1428 9.1428 9.2654 9.2654 9.8148 9.8148 12.2977 12.2977 12.3553 12.3554 12.6417 12.6418 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 0.0000 0.0000 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 0.4246 ( 6338 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1773 -24.1773 -24.1423 -24.1423 -20.3807 -20.3807 -20.3271 -20.3271 -18.0507 -18.0507 -17.8003 -17.8003 -17.7999 -17.7999 -17.5563 -17.5563 -17.2069 -17.2069 -17.1020 -17.1020 -5.2132 -5.2132 -5.0644 -5.0644 -4.4417 -4.4417 -4.2997 -4.2997 -4.2442 -4.2442 -4.1862 -4.1862 -0.6912 -0.6912 -0.3736 -0.3736 -0.3684 -0.3684 -0.0833 -0.0833 -0.0640 -0.0640 0.1077 0.1077 0.4200 0.4200 0.6668 0.6668 0.7017 0.7017 0.9979 0.9979 1.0289 1.0289 1.2205 1.2205 1.2456 1.2456 1.3902 1.3902 1.4469 1.4469 1.5995 1.5995 1.6188 1.6188 1.6586 1.6586 8.7055 8.7055 9.1941 9.1941 9.3683 9.3683 10.3526 10.3526 12.0176 12.0176 12.0429 12.0429 12.1350 12.1351 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 0.0000 0.0000 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 0.0000-0.6370 ( 6308 PWs) bands (ev): -57.2013 -57.2013 -31.5835 -31.5835 -24.1768 -24.1768 -24.1432 -24.1432 -20.3678 -20.3678 -20.3315 -20.3315 -18.0533 -18.0533 -17.8053 -17.8053 -17.8048 -17.8048 -17.5576 -17.5576 -17.2098 -17.2098 -17.0967 -17.0967 -5.1970 -5.1970 -5.0939 -5.0939 -4.4171 -4.4171 -4.2909 -4.2909 -4.2725 -4.2725 -4.2212 -4.2212 -0.6742 -0.6742 -0.3761 -0.3761 -0.3713 -0.3713 -0.1165 -0.1165 -0.0964 -0.0964 0.3337 0.3337 0.3584 0.3584 0.5994 0.5994 0.7279 0.7279 0.9184 0.9184 1.0234 1.0234 1.2323 1.2323 1.2836 1.2836 1.4686 1.4686 1.4970 1.4970 1.5700 1.5700 1.5903 1.5903 1.6323 1.6323 8.8834 8.8834 9.2201 9.2201 9.4344 9.4344 10.8202 10.8202 11.6320 11.6320 11.9920 11.9922 12.0749 12.0749 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 0.0000 0.0000 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 0.2309-0.0000 ( 6323 PWs) bands (ev): -57.2014 -57.2014 -31.5833 -31.5833 -24.1791 -24.1791 -24.1395 -24.1395 -20.3988 -20.3988 -20.3280 -20.3280 -18.0426 -18.0426 -17.8018 -17.8018 -17.7828 -17.7828 -17.5526 -17.5526 -17.1855 -17.1855 -17.1264 -17.1264 -5.2089 -5.2089 -5.0079 -5.0079 -4.4262 -4.4262 -4.3345 -4.3345 -4.1368 -4.1368 -4.1115 -4.1115 -0.6872 -0.6872 -0.5066 -0.5066 -0.3873 -0.3873 -0.0968 -0.0968 -0.0142 -0.0142 0.0861 0.0861 0.4011 0.4011 0.6192 0.6192 0.6928 0.6928 0.8554 0.8554 1.0305 1.0305 1.1205 1.1205 1.2508 1.2508 1.3944 1.3944 1.4599 1.4599 1.5565 1.5565 1.5756 1.5756 1.6772 1.6772 8.3243 8.3243 9.1708 9.1708 9.3037 9.3037 9.8754 9.8754 12.3347 12.3347 12.5393 12.5393 12.7295 12.7296 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 0.0000 0.0000 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 0.2309 0.2123 ( 6318 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1787 -24.1787 -24.1404 -24.1404 -20.3913 -20.3913 -20.3280 -20.3280 -18.0411 -18.0411 -17.8083 -17.8083 -17.7876 -17.7876 -17.5528 -17.5528 -17.1904 -17.1904 -17.1220 -17.1220 -5.2050 -5.2050 -5.0258 -5.0258 -4.4274 -4.4274 -4.3164 -4.3164 -4.1732 -4.1732 -4.1218 -4.1218 -0.6819 -0.6819 -0.4988 -0.4988 -0.3898 -0.3898 -0.0797 -0.0797 -0.0142 -0.0142 0.0663 0.0663 0.4172 0.4172 0.6465 0.6465 0.7069 0.7069 0.8665 0.8665 1.0692 1.0692 1.1470 1.1470 1.2671 1.2671 1.3566 1.3566 1.4000 1.4000 1.5672 1.5672 1.6030 1.6030 1.6583 1.6583 8.4628 8.4628 9.1879 9.1879 9.3343 9.3343 10.0675 10.0675 12.1701 12.1701 12.5015 12.5015 12.5857 12.5857 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 0.0000 0.0000 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 0.2309 0.4246 ( 6305 PWs) bands (ev): -57.2013 -57.2013 -31.5835 -31.5835 -24.1777 -24.1777 -24.1422 -24.1422 -20.3744 -20.3744 -20.3298 -20.3298 -18.0377 -18.0377 -17.8199 -17.8199 -17.7985 -17.7985 -17.5546 -17.5546 -17.2000 -17.2000 -17.1128 -17.1128 -5.1926 -5.1926 -5.0652 -5.0652 -4.4151 -4.4151 -4.2986 -4.2986 -4.2230 -4.2230 -4.1627 -4.1627 -0.6543 -0.6543 -0.4861 -0.4861 -0.3894 -0.3894 -0.1456 -0.1456 -0.0100 -0.0100 0.1822 0.1822 0.4220 0.4220 0.6682 0.6682 0.7160 0.7160 0.9020 0.9020 1.0332 1.0332 1.1883 1.1883 1.2344 1.2344 1.3754 1.3754 1.4072 1.4072 1.5776 1.5776 1.6046 1.6046 1.6460 1.6460 8.7617 8.7617 9.2198 9.2198 9.4076 9.4076 10.5530 10.5530 12.0679 12.0679 12.1433 12.1433 12.2255 12.2255 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 0.0000 0.0000 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 0.2309-0.6370 ( 6302 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1772 -24.1772 -24.1431 -24.1431 -20.3638 -20.3638 -20.3328 -20.3328 -18.0356 -18.0356 -17.8252 -17.8252 -17.8044 -17.8044 -17.5564 -17.5564 -17.2046 -17.2046 -17.1080 -17.1080 -5.1810 -5.1810 -5.0897 -5.0897 -4.3943 -4.3943 -4.3168 -4.3168 -4.2234 -4.2234 -4.1964 -4.1964 -0.6175 -0.6175 -0.4745 -0.4745 -0.3823 -0.3823 -0.1888 -0.1888 -0.0656 -0.0656 0.3540 0.3540 0.4057 0.4057 0.6116 0.6116 0.6951 0.6951 0.9276 0.9276 1.0064 1.0064 1.1472 1.1472 1.2460 1.2460 1.4448 1.4448 1.4696 1.4696 1.5597 1.5597 1.5973 1.5973 1.6203 1.6203 8.9225 8.9225 9.2360 9.2360 9.4628 9.4628 11.0048 11.0048 11.6004 11.6004 12.0584 12.0584 12.2024 12.2024 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 0.0000 0.0000 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 0.4619-0.0000 ( 6310 PWs) bands (ev): -57.2013 -57.2013 -31.5833 -31.5833 -24.1800 -24.1800 -24.1396 -24.1396 -20.3749 -20.3749 -20.3423 -20.3423 -18.0418 -18.0418 -17.8250 -17.8250 -17.7799 -17.7799 -17.5533 -17.5533 -17.1720 -17.1720 -17.1348 -17.1348 -5.1431 -5.1431 -5.0416 -5.0416 -4.3523 -4.3523 -4.2583 -4.2583 -4.1595 -4.1595 -4.1227 -4.1227 -0.7106 -0.7106 -0.5796 -0.5796 -0.4191 -0.4191 -0.1460 -0.1460 0.0495 0.0495 0.1606 0.1606 0.4290 0.4290 0.6231 0.6231 0.6970 0.6970 0.7201 0.7201 0.9764 0.9764 1.1407 1.1407 1.2190 1.2190 1.3677 1.3677 1.4305 1.4305 1.4985 1.4985 1.5329 1.5329 1.6048 1.6048 8.4830 8.4830 9.2502 9.2502 9.4335 9.4335 10.6827 10.6827 11.7247 11.7247 12.0347 12.0347 12.8587 12.8587 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 0.0000 0.0000 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 0.4619 0.2123 ( 6320 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1796 -24.1796 -24.1404 -24.1404 -20.3706 -20.3706 -20.3403 -20.3403 -18.0336 -18.0336 -17.8319 -17.8319 -17.7855 -17.7855 -17.5545 -17.5545 -17.1781 -17.1781 -17.1327 -17.1327 -5.1471 -5.1471 -5.0516 -5.0516 -4.3679 -4.3679 -4.2469 -4.2469 -4.1863 -4.1863 -4.1204 -4.1204 -0.6938 -0.6938 -0.5650 -0.5650 -0.4182 -0.4182 -0.1791 -0.1791 0.0832 0.0832 0.1417 0.1417 0.4434 0.4434 0.6469 0.6469 0.6998 0.6998 0.7414 0.7414 0.9435 0.9435 1.1916 1.1916 1.2463 1.2463 1.3349 1.3349 1.3883 1.3883 1.5086 1.5086 1.5548 1.5548 1.6171 1.6171 8.5926 8.5926 9.2542 9.2542 9.4407 9.4407 10.8039 10.8039 11.7079 11.7079 12.2334 12.2334 12.8456 12.8456 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 0.0000 0.0000 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 0.4619 0.4246 ( 6321 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1786 -24.1786 -24.1421 -24.1421 -20.3611 -20.3611 -20.3373 -20.3373 -18.0160 -18.0160 -17.8447 -17.8447 -17.7973 -17.7973 -17.5591 -17.5591 -17.1923 -17.1923 -17.1260 -17.1260 -5.1523 -5.1523 -5.0729 -5.0729 -4.3823 -4.3823 -4.2674 -4.2674 -4.1948 -4.1948 -4.1373 -4.1373 -0.6568 -0.6568 -0.5618 -0.5618 -0.4086 -0.4086 -0.2036 -0.2036 0.0720 0.0720 0.2770 0.2770 0.3803 0.3803 0.6305 0.6305 0.7253 0.7253 0.8040 0.8040 0.8944 0.8944 1.1989 1.1989 1.2585 1.2585 1.3539 1.3539 1.3865 1.3865 1.5210 1.5210 1.5397 1.5397 1.6581 1.6581 8.8422 8.8422 9.2593 9.2593 9.4761 9.4761 11.0419 11.0419 11.7965 11.7965 12.5087 12.5088 12.5713 12.5713 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 0.0000 0.0000 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 0.4619-0.6370 ( 6322 PWs) bands (ev): -57.2013 -57.2013 -31.5837 -31.5837 -24.1781 -24.1781 -24.1430 -24.1430 -20.3551 -20.3551 -20.3371 -20.3371 -18.0062 -18.0062 -17.8510 -17.8510 -17.8034 -17.8034 -17.5625 -17.5625 -17.1998 -17.1998 -17.1219 -17.1219 -5.1511 -5.1511 -5.0867 -5.0867 -4.3788 -4.3788 -4.2927 -4.2927 -4.1862 -4.1862 -4.1566 -4.1566 -0.6580 -0.6580 -0.5098 -0.5098 -0.3981 -0.3981 -0.2228 -0.2228 0.0282 0.0282 0.2739 0.2739 0.5101 0.5101 0.6058 0.6058 0.7125 0.7125 0.7592 0.7592 0.9173 0.9173 1.1383 1.1383 1.2480 1.2480 1.4202 1.4202 1.4243 1.4243 1.4990 1.4990 1.5675 1.5675 1.6472 1.6472 8.9802 8.9802 9.2628 9.2628 9.5130 9.5130 11.3642 11.3642 11.6265 11.6265 12.3191 12.3191 12.4869 12.4869 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 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 6313 PWs) bands (ev): -57.2014 -57.2014 -31.5833 -31.5833 -24.1799 -24.1799 -24.1396 -24.1396 -20.3810 -20.3810 -20.3380 -20.3380 -18.0416 -18.0416 -17.8166 -17.8166 -17.7864 -17.7864 -17.5517 -17.5517 -17.1720 -17.1720 -17.1357 -17.1357 -5.1584 -5.1584 -5.0323 -5.0323 -4.3634 -4.3634 -4.2840 -4.2840 -4.1521 -4.1521 -4.1160 -4.1160 -0.6213 -0.6213 -0.6171 -0.6171 -0.4543 -0.4543 -0.0911 -0.0911 -0.0689 -0.0689 0.1468 0.1468 0.4550 0.4550 0.6583 0.6583 0.7064 0.7064 0.8322 0.8322 0.9432 0.9432 1.1431 1.1431 1.1865 1.1865 1.3367 1.3367 1.4278 1.4278 1.5151 1.5151 1.5615 1.5615 1.6159 1.6159 8.4578 8.4578 9.2385 9.2385 9.4049 9.4049 10.4258 10.4258 12.0194 12.0194 12.1666 12.1666 12.7566 12.7566 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 0.0000 0.0000 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 = 0.2000 0.3464 0.2123 ( 6335 PWs) bands (ev): -57.2014 -57.2014 -31.5835 -31.5835 -24.1795 -24.1795 -24.1405 -24.1405 -20.3757 -20.3757 -20.3369 -20.3369 -18.0341 -18.0341 -17.8235 -17.8235 -17.7925 -17.7925 -17.5527 -17.5527 -17.1787 -17.1787 -17.1322 -17.1322 -5.1592 -5.1592 -5.0449 -5.0449 -4.3698 -4.3698 -4.2817 -4.2817 -4.1733 -4.1733 -4.1215 -4.1215 -0.6181 -0.6181 -0.5993 -0.5993 -0.4438 -0.4438 -0.1260 -0.1260 -0.0153 -0.0153 0.1441 0.1441 0.4439 0.4439 0.6337 0.6337 0.7303 0.7303 0.8387 0.8387 0.9648 0.9648 1.1514 1.1514 1.2160 1.2160 1.3384 1.3384 1.3827 1.3827 1.5202 1.5202 1.5877 1.5877 1.6165 1.6165 8.5728 8.5728 9.2433 9.2433 9.4210 9.4210 10.5754 10.5754 11.9693 11.9693 12.3455 12.3455 12.6124 12.6124 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 0.0000 0.0000 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 = 0.2000 0.3464 0.4246 ( 6325 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1784 -24.1784 -24.1422 -24.1422 -20.3639 -20.3639 -20.3356 -20.3356 -18.0187 -18.0187 -17.8370 -17.8370 -17.8042 -17.8042 -17.5561 -17.5561 -17.1917 -17.1917 -17.1254 -17.1254 -5.1579 -5.1579 -5.0727 -5.0727 -4.3760 -4.3760 -4.2896 -4.2896 -4.1987 -4.1987 -4.1432 -4.1432 -0.5918 -0.5918 -0.5732 -0.5732 -0.4293 -0.4293 -0.1925 -0.1925 0.0034 0.0034 0.2777 0.2777 0.4082 0.4082 0.6132 0.6132 0.7378 0.7378 0.8111 0.8111 1.0056 1.0056 1.1621 1.1621 1.2323 1.2323 1.3188 1.3188 1.4287 1.4287 1.5015 1.5015 1.5877 1.5877 1.6454 1.6454 8.8306 8.8306 9.2534 9.2534 9.4644 9.4644 10.9460 10.9460 11.9689 11.9689 12.2161 12.2161 12.5778 12.5779 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 0.0000 0.0000 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 = 0.2000 0.3464-0.6370 ( 6334 PWs) bands (ev): -57.2013 -57.2013 -31.5837 -31.5837 -24.1780 -24.1780 -24.1431 -24.1431 -20.3570 -20.3570 -20.3360 -20.3360 -18.0106 -18.0106 -17.8438 -17.8438 -17.8098 -17.8098 -17.5585 -17.5585 -17.1981 -17.1981 -17.1221 -17.1221 -5.1547 -5.1547 -5.0890 -5.0890 -4.3749 -4.3749 -4.3027 -4.3027 -4.2011 -4.2011 -4.1591 -4.1591 -0.5899 -0.5899 -0.5447 -0.5447 -0.4211 -0.4211 -0.2183 -0.2183 -0.0221 -0.0221 0.3455 0.3455 0.4770 0.4770 0.6095 0.6095 0.6986 0.6986 0.7781 0.7781 1.0215 1.0215 1.1283 1.1283 1.1859 1.1859 1.4167 1.4167 1.4406 1.4406 1.5177 1.5177 1.5891 1.5891 1.6249 1.6249 8.9725 8.9725 9.2587 9.2587 9.5022 9.5022 11.2935 11.2935 11.7583 11.7584 12.0228 12.0228 12.4731 12.4732 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 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 6317 PWs) bands (ev): -57.2014 -57.2014 -31.5833 -31.5833 -24.1804 -24.1804 -24.1396 -24.1396 -20.3639 -20.3639 -20.3502 -20.3502 -18.0409 -18.0409 -17.8210 -17.8210 -17.7933 -17.7933 -17.5517 -17.5517 -17.1638 -17.1638 -17.1409 -17.1409 -5.1106 -5.1106 -5.0640 -5.0640 -4.3283 -4.3283 -4.2273 -4.2273 -4.1852 -4.1852 -4.1146 -4.1146 -0.6752 -0.6752 -0.5699 -0.5699 -0.5116 -0.5116 -0.1241 -0.1241 0.0402 0.0402 0.0760 0.0760 0.4855 0.4855 0.6646 0.6646 0.6927 0.6927 0.7586 0.7586 0.9918 0.9918 1.1095 1.1095 1.1868 1.1868 1.3064 1.3064 1.4264 1.4264 1.4932 1.4932 1.5246 1.5246 1.5849 1.5849 8.5200 8.5200 9.2806 9.2806 9.4585 9.4585 11.3085 11.3085 11.4254 11.4254 11.9489 11.9489 12.8128 12.8128 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 0.0000 0.0000 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 = 0.2000 0.5774 0.2123 ( 6316 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1799 -24.1799 -24.1404 -24.1404 -20.3606 -20.3606 -20.3478 -20.3478 -18.0296 -18.0296 -17.8282 -17.8282 -17.8001 -17.8001 -17.5532 -17.5532 -17.1708 -17.1708 -17.1388 -17.1388 -5.1160 -5.1160 -5.0717 -5.0717 -4.3389 -4.3389 -4.2391 -4.2391 -4.1884 -4.1884 -4.1211 -4.1211 -0.6556 -0.6556 -0.5362 -0.5362 -0.5058 -0.5058 -0.1656 -0.1656 0.0223 0.0223 0.1246 0.1246 0.4707 0.4707 0.6515 0.6515 0.7022 0.7022 0.7881 0.7881 0.9782 0.9782 1.1212 1.1212 1.2117 1.2117 1.3106 1.3106 1.3789 1.3789 1.5173 1.5173 1.5431 1.5431 1.5995 1.5995 8.6281 8.6281 9.2797 9.2797 9.4666 9.4666 11.3448 11.3448 11.5057 11.5057 12.1486 12.1486 12.6974 12.6974 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 0.0000 0.0000 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 = 0.2000 0.5774 0.4246 ( 6336 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1789 -24.1789 -24.1421 -24.1421 -20.3536 -20.3536 -20.3431 -20.3431 -18.0060 -18.0060 -17.8424 -17.8424 -17.8134 -17.8134 -17.5577 -17.5577 -17.1855 -17.1855 -17.1340 -17.1340 -5.1260 -5.1260 -5.0878 -5.0878 -4.3599 -4.3599 -4.2599 -4.2599 -4.1972 -4.1972 -4.1330 -4.1330 -0.6382 -0.6382 -0.5083 -0.5083 -0.4827 -0.4827 -0.1970 -0.1970 -0.0078 -0.0078 0.3142 0.3142 0.4034 0.4034 0.5973 0.5973 0.7328 0.7328 0.8067 0.8067 0.9319 0.9319 1.1272 1.1272 1.2583 1.2583 1.3275 1.3275 1.3952 1.3952 1.4797 1.4797 1.5701 1.5701 1.6362 1.6362 8.8706 8.8706 9.2769 9.2769 9.4959 9.4959 11.4469 11.4469 11.6983 11.6983 12.3238 12.3239 12.7022 12.7023 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 0.0000 0.0000 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 = 0.2000 0.5774-0.6370 ( 6362 PWs) bands (ev): -57.2013 -57.2013 -31.5838 -31.5838 -24.1784 -24.1784 -24.1431 -24.1431 -20.3498 -20.3498 -20.3410 -20.3410 -17.9937 -17.9937 -17.8492 -17.8492 -17.8199 -17.8199 -17.5608 -17.5608 -17.1930 -17.1930 -17.1316 -17.1316 -5.1305 -5.1305 -5.0963 -5.0963 -4.3703 -4.3703 -4.2694 -4.2694 -4.2021 -4.2021 -4.1387 -4.1387 -0.6478 -0.6478 -0.4978 -0.4978 -0.4711 -0.4711 -0.1832 -0.1832 -0.0231 -0.0231 0.3356 0.3356 0.5281 0.5281 0.5758 0.5758 0.7097 0.7097 0.7634 0.7634 0.9108 0.9108 1.1199 1.1199 1.2007 1.2007 1.4098 1.4098 1.4400 1.4400 1.4629 1.4629 1.5789 1.5789 1.6275 1.6275 9.0033 9.0033 9.2753 9.2753 9.5266 9.5266 11.6316 11.6317 11.7227 11.7227 12.2207 12.2207 12.4810 12.4810 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 0.0000 0.0000 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 0.2309-0.2123 ( 6318 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1787 -24.1787 -24.1404 -24.1404 -20.3911 -20.3911 -20.3282 -20.3282 -18.0406 -18.0406 -17.8072 -17.8072 -17.7892 -17.7892 -17.5531 -17.5531 -17.1909 -17.1909 -17.1212 -17.1212 -5.2042 -5.2042 -5.0258 -5.0258 -4.4208 -4.4208 -4.3270 -4.3270 -4.1651 -4.1651 -4.1281 -4.1281 -0.6673 -0.6673 -0.5148 -0.5148 -0.3862 -0.3862 -0.0791 -0.0791 0.0226 0.0226 0.0534 0.0534 0.3862 0.3862 0.6079 0.6079 0.7458 0.7458 0.8806 0.8806 1.0464 1.0464 1.1714 1.1714 1.2327 1.2327 1.3645 1.3645 1.4135 1.4135 1.5706 1.5706 1.5944 1.5944 1.6663 1.6663 8.4645 8.4645 9.1851 9.1851 9.3407 9.3407 10.0640 10.0640 12.1271 12.1271 12.3864 12.3864 12.6604 12.6604 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 0.0000 0.0000 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 0.2309-0.4246 ( 6305 PWs) bands (ev): -57.2013 -57.2013 -31.5835 -31.5835 -24.1777 -24.1777 -24.1422 -24.1422 -20.3741 -20.3741 -20.3301 -20.3301 -18.0371 -18.0371 -17.8189 -17.8189 -17.7999 -17.7999 -17.5550 -17.5550 -17.2004 -17.2004 -17.1120 -17.1120 -5.1910 -5.1910 -5.0659 -5.0659 -4.4058 -4.4058 -4.3132 -4.3132 -4.2154 -4.2154 -4.1678 -4.1678 -0.6364 -0.6364 -0.4863 -0.4863 -0.3806 -0.3806 -0.1361 -0.1361 -0.0522 -0.0522 0.1977 0.1977 0.4100 0.4100 0.6435 0.6435 0.7279 0.7279 0.9191 0.9191 1.0377 1.0377 1.1801 1.1801 1.2398 1.2398 1.3462 1.3462 1.4389 1.4389 1.5661 1.5661 1.6019 1.6019 1.6565 1.6565 8.7626 8.7626 9.2186 9.2186 9.4136 9.4136 10.5757 10.5757 11.8817 11.8817 12.2068 12.2068 12.2597 12.2597 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 0.0000 0.0000 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 0.4619-0.2123 ( 6320 PWs) bands (ev): -57.2013 -57.2013 -31.5834 -31.5834 -24.1796 -24.1796 -24.1404 -24.1404 -20.3702 -20.3702 -20.3408 -20.3408 -18.0327 -18.0327 -17.8317 -17.8317 -17.7865 -17.7865 -17.5551 -17.5551 -17.1794 -17.1794 -17.1309 -17.1309 -5.1455 -5.1455 -5.0520 -5.0520 -4.3513 -4.3513 -4.2803 -4.2803 -4.1523 -4.1523 -4.1414 -4.1414 -0.6842 -0.6842 -0.5543 -0.5543 -0.4167 -0.4167 -0.1906 -0.1906 0.1020 0.1020 0.1403 0.1403 0.4137 0.4137 0.6272 0.6272 0.7136 0.7136 0.7272 0.7272 0.9871 0.9871 1.1502 1.1502 1.2336 1.2336 1.3584 1.3584 1.3952 1.3952 1.5051 1.5051 1.5498 1.5498 1.6307 1.6307 8.5949 8.5949 9.2523 9.2523 9.4485 9.4485 10.8004 10.8004 11.6638 11.6638 12.2772 12.2772 12.6848 12.6848 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 0.0000 0.0000 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 0.4619-0.4246 ( 6321 PWs) bands (ev): -57.2013 -57.2013 -31.5836 -31.5836 -24.1786 -24.1786 -24.1421 -24.1421 -20.3601 -20.3601 -20.3383 -20.3383 -18.0146 -18.0146 -17.8449 -17.8449 -17.7982 -17.7982 -17.5598 -17.5598 -17.1932 -17.1932 -17.1245 -17.1245 -5.1486 -5.1486 -5.0753 -5.0753 -4.3628 -4.3628 -4.2967 -4.2967 -4.1714 -4.1714 -4.1557 -4.1557 -0.6496 -0.6496 -0.5038 -0.5038 -0.4049 -0.4049 -0.2556 -0.2556 0.0415 0.0415 0.2988 0.2988 0.3762 0.3762 0.6040 0.6040 0.7386 0.7386 0.7711 0.7711 0.9520 0.9520 1.1991 1.1991 1.2509 1.2509 1.2988 1.2988 1.4604 1.4604 1.4763 1.4763 1.5554 1.5554 1.6639 1.6639 8.8436 8.8436 9.2593 9.2593 9.4828 9.4828 11.1565 11.1565 11.6068 11.6068 12.4546 12.4546 12.5756 12.5756 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 0.0000 0.0000 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 4.1216 ev ! total energy = -537.13416280 Ry Harris-Foulkes estimate = -537.13416280 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.68730383 Ry hartree contribution = 153.91359577 Ry xc contribution = -138.12480403 Ry ewald contribution = -315.23565071 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2HfF6.save init_run : 2.48s CPU 2.61s WALL ( 1 calls) electrons : 59.09s CPU 60.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 2.09s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 50.48s CPU 51.20s WALL ( 8 calls) sum_band : 7.73s CPU 7.79s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.84s CPU 0.87s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 408 calls) cegterg : 48.98s CPU 49.42s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.81s WALL ( 192 calls) addusdens : 0.68s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 31.54s CPU 31.85s WALL ( 1012 calls) s_psi : 1.76s CPU 1.77s WALL ( 1012 calls) g_psi : 0.05s CPU 0.06s WALL ( 796 calls) cdiaghg : 12.20s CPU 12.25s WALL ( 988 calls) cegterg:over : 1.81s CPU 1.82s WALL ( 796 calls) cegterg:upda : 1.55s CPU 1.57s WALL ( 796 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 192 calls) cdiaghg:chol : 0.76s CPU 0.72s WALL ( 988 calls) cdiaghg:inve : 0.50s CPU 0.50s WALL ( 988 calls) cdiaghg:para : 0.88s CPU 0.91s WALL ( 1976 calls) Called by h_psi: h_psi:vloc : 27.74s CPU 27.96s WALL ( 1012 calls) h_psi:vnl : 3.73s CPU 3.79s WALL ( 1012 calls) add_vuspsi : 1.86s CPU 1.93s WALL ( 1012 calls) General routines calbec : 2.58s CPU 2.51s WALL ( 1204 calls) fft : 0.12s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 30.59s CPU 30.95s WALL ( 215952 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 9.30s CPU 9.58s WALL ( 216283 calls) PWSCF : 1m 5.91s CPU 1m 9.14s WALL This run was terminated on: 18: 0:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=