Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:11 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 5530 5530 775 Max 71 71 20 5543 5543 787 Sum 2539 2539 685 199227 199227 28081 bravais-lattice index = 14 lattice parameter (alat) = 9.4619 a.u. unit-cell volume = 1412.6984 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.461858 celldm(2)= 1.000000 celldm(3)= 1.925704 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 1.925704 ) 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 0.519291 ) PseudoPot. # 1 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9628520 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9628520 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9628520 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9628520 ) 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9628520 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9628520 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1730969), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1730969), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1730969), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1730969), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1730969), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1730969), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1730969), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1730969), wk = 0.0408163 k( 17) = ( -0.1428571 -0.2474358 0.1730969), wk = 0.0408163 k( 18) = ( -0.1428571 -0.4123930 0.1730969), wk = 0.0816327 k( 19) = ( -0.1428571 -0.5773503 0.1730969), wk = 0.0408163 k( 20) = ( -0.2857143 -0.4948717 0.1730969), wk = 0.0408163 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 17) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 k( 19) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163 Dense grid: 199227 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.02 Mb ( 1412, 140) NL pseudopotentials 3.58 Mb ( 706, 332) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.04 Mb ( 5532) G-vector shells 0.02 Mb ( 2688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.07 Mb ( 1412, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.42 Mb ( 332, 2, 140) Arrays for rho mixing 2.00 Mb ( 16384, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.97655, renormalised to 116.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 125.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 49.4 secs total energy = -776.54407229 Ry Harris-Foulkes estimate = -777.77778455 Ry estimated scf accuracy < 1.79041379 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 4.6 total cpu time spent up to now is 80.9 secs total energy = -777.00053417 Ry Harris-Foulkes estimate = -777.70761304 Ry estimated scf accuracy < 1.40070362 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 105.5 secs total energy = -777.30019385 Ry Harris-Foulkes estimate = -777.30017034 Ry estimated scf accuracy < 0.01106009 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-06, avg # of iterations = 6.8 total cpu time spent up to now is 147.9 secs total energy = -777.30462367 Ry Harris-Foulkes estimate = -777.30531698 Ry estimated scf accuracy < 0.00148254 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 4.0 total cpu time spent up to now is 174.0 secs total energy = -777.30479096 Ry Harris-Foulkes estimate = -777.30482112 Ry estimated scf accuracy < 0.00008183 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 200.0 secs total energy = -777.30481021 Ry Harris-Foulkes estimate = -777.30480855 Ry estimated scf accuracy < 0.00000102 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 231.6 secs total energy = -777.30481067 Ry Harris-Foulkes estimate = -777.30481069 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-11, avg # of iterations = 2.6 total cpu time spent up to now is 257.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24911 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5732 -34.5732 -34.5728 -34.5728 -19.4127 -19.4127 -19.3281 -19.3281 -18.7112 -18.7112 -18.6316 -18.6316 -18.6209 -18.6209 -18.5922 -18.5922 -18.5202 -18.5202 -18.5194 -18.5194 -18.4364 -18.4364 -18.4239 -18.4239 -18.3004 -18.3004 -18.3004 -18.3004 -15.6758 -15.6758 -15.6309 -15.6309 -15.3197 -15.3197 -15.3084 -15.3084 -15.2847 -15.2847 -15.2570 -15.2570 -2.7829 -2.7829 -2.5551 -2.5551 -1.7097 -1.7097 -1.6977 -1.6977 -1.4862 -1.4862 -1.4797 -1.4797 -1.2262 -1.2262 -1.1658 -1.1658 -1.0642 -1.0642 -1.0251 -1.0251 -0.9973 -0.9973 -0.7579 -0.7579 -0.7318 -0.7318 -0.7233 -0.7233 -0.1656 -0.1656 -0.1590 -0.1590 0.0149 0.0149 0.1685 0.1685 0.1855 0.1855 0.1964 0.1964 0.2997 0.2997 0.4017 0.4017 0.4081 0.4081 0.6457 0.6457 0.8073 0.8073 0.8147 0.8147 0.8157 0.8157 1.0055 1.0055 1.0344 1.0344 1.1088 1.1088 1.1456 1.1456 1.1828 1.1828 1.1839 1.1839 1.2104 1.2104 1.3107 1.3107 1.3313 1.3313 9.2938 9.2938 10.7919 10.7919 10.8249 10.8249 10.8537 10.8537 10.8669 10.8669 10.8872 10.8872 10.8989 10.8989 11.5224 11.5224 11.6565 11.6565 12.3655 12.3655 12.3709 12.3709 12.6147 12.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1731 ( 24995 PWs) bands (ev): -39.2543 -39.2543 -39.2542 -39.2542 -34.5731 -34.5731 -34.5729 -34.5729 -19.3938 -19.3938 -19.3518 -19.3518 -18.6791 -18.6791 -18.6212 -18.6212 -18.6123 -18.6123 -18.6040 -18.6040 -18.5651 -18.5651 -18.5587 -18.5587 -18.3854 -18.3854 -18.3791 -18.3791 -18.3245 -18.3245 -18.3228 -18.3228 -15.6643 -15.6643 -15.6418 -15.6418 -15.3109 -15.3109 -15.2956 -15.2956 -15.2934 -15.2934 -15.2699 -15.2699 -2.7252 -2.7252 -2.6108 -2.6108 -1.6597 -1.6597 -1.6488 -1.6488 -1.5491 -1.5491 -1.5407 -1.5407 -1.2335 -1.2335 -1.2008 -1.2008 -0.9920 -0.9920 -0.9660 -0.9660 -0.9384 -0.9384 -0.8394 -0.8394 -0.8347 -0.8347 -0.8062 -0.8062 -0.0935 -0.0935 -0.0855 -0.0855 0.0528 0.0528 0.0650 0.0650 0.0671 0.0671 0.1734 0.1734 0.4698 0.4698 0.5539 0.5539 0.5565 0.5565 0.7315 0.7315 0.7414 0.7414 0.7456 0.7456 0.7568 0.7568 1.0113 1.0113 1.0327 1.0327 1.0607 1.0607 1.0884 1.0884 1.1135 1.1135 1.2166 1.2166 1.2430 1.2430 1.2774 1.2774 1.3005 1.3005 9.5902 9.5902 10.3383 10.3383 10.8468 10.8468 10.8627 10.8627 10.8760 10.8760 10.8793 10.8793 10.8909 10.8909 10.9966 10.9966 12.4246 12.4246 12.4292 12.4292 12.5489 12.5489 12.5521 12.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 24953 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5731 -34.5731 -34.5727 -34.5727 -19.3814 -19.3814 -19.3237 -19.3237 -18.6931 -18.6931 -18.6563 -18.6563 -18.6312 -18.6312 -18.5924 -18.5924 -18.5824 -18.5824 -18.5383 -18.5383 -18.3920 -18.3920 -18.3823 -18.3823 -18.3216 -18.3216 -18.3196 -18.3196 -15.6684 -15.6684 -15.6345 -15.6345 -15.3152 -15.3152 -15.2992 -15.2992 -15.2884 -15.2884 -15.2591 -15.2591 -2.7597 -2.7597 -2.6017 -2.6017 -1.6681 -1.6681 -1.6079 -1.6079 -1.5504 -1.5504 -1.4789 -1.4789 -1.3765 -1.3765 -1.2427 -1.2427 -1.0226 -1.0226 -0.9798 -0.9798 -0.8053 -0.8053 -0.7624 -0.7624 -0.7103 -0.7103 -0.5615 -0.5615 -0.1867 -0.1867 -0.1413 -0.1413 -0.0677 -0.0677 0.1214 0.1214 0.1395 0.1395 0.3338 0.3338 0.3445 0.3445 0.4206 0.4206 0.4877 0.4877 0.6167 0.6167 0.7382 0.7382 0.8207 0.8207 0.8707 0.8707 0.9042 0.9042 0.9536 0.9536 0.9725 0.9725 1.0464 1.0464 1.1518 1.1518 1.2035 1.2035 1.2910 1.2910 1.3014 1.3014 1.3171 1.3171 9.5598 9.5598 10.7789 10.7789 10.8320 10.8320 10.8504 10.8504 10.8649 10.8649 10.8750 10.8750 10.8858 10.8858 11.6638 11.6638 11.7270 11.7270 12.3494 12.3494 12.3603 12.3603 12.5613 12.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1731 ( 24961 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5730 -34.5730 -34.5728 -34.5728 -19.3680 -19.3680 -19.3392 -19.3392 -18.6809 -18.6809 -18.6643 -18.6643 -18.6291 -18.6291 -18.6031 -18.6031 -18.5650 -18.5650 -18.5397 -18.5397 -18.4178 -18.4178 -18.3748 -18.3748 -18.3291 -18.3291 -18.3037 -18.3037 -15.6601 -15.6601 -15.6432 -15.6432 -15.3110 -15.3110 -15.2974 -15.2974 -15.2860 -15.2860 -15.2670 -15.2670 -2.7195 -2.7195 -2.6402 -2.6402 -1.6479 -1.6479 -1.6032 -1.6032 -1.5404 -1.5404 -1.4996 -1.4996 -1.3577 -1.3577 -1.2994 -1.2994 -0.9852 -0.9852 -0.9457 -0.9457 -0.8600 -0.8600 -0.8014 -0.8014 -0.7163 -0.7163 -0.6180 -0.6180 -0.1394 -0.1394 -0.0723 -0.0723 -0.0164 -0.0164 0.0332 0.0332 0.1624 0.1624 0.2183 0.2183 0.4111 0.4111 0.5065 0.5065 0.5793 0.5793 0.6495 0.6495 0.6797 0.6797 0.7996 0.7996 0.8962 0.8962 0.9230 0.9230 0.9426 0.9426 0.9695 0.9695 1.0461 1.0461 1.0920 1.0920 1.2083 1.2083 1.2481 1.2481 1.2864 1.2864 1.3166 1.3166 9.8324 9.8324 10.5091 10.5091 10.8238 10.8238 10.8509 10.8509 10.8584 10.8584 10.8694 10.8694 10.8789 10.8789 11.0312 11.0312 12.3087 12.3087 12.3390 12.3390 12.4664 12.4664 12.5379 12.5379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 24910 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5728 -34.5728 -34.5725 -34.5725 -19.3250 -19.3250 -19.2853 -19.2853 -18.6922 -18.6922 -18.6851 -18.6851 -18.6728 -18.6728 -18.6450 -18.6450 -18.6117 -18.6117 -18.5170 -18.5170 -18.4133 -18.4133 -18.3736 -18.3736 -18.3313 -18.3313 -18.3002 -18.3002 -15.6547 -15.6547 -15.6411 -15.6411 -15.3109 -15.3109 -15.2937 -15.2937 -15.2758 -15.2758 -15.2626 -15.2626 -2.7337 -2.7337 -2.6472 -2.6472 -1.7258 -1.7258 -1.5553 -1.5553 -1.4978 -1.4978 -1.4332 -1.4332 -1.3627 -1.3627 -1.2658 -1.2658 -1.0586 -1.0586 -0.9560 -0.9560 -0.7158 -0.7158 -0.6011 -0.6011 -0.5516 -0.5516 -0.4610 -0.4610 -0.2064 -0.2064 -0.1603 -0.1603 -0.0858 -0.0858 -0.0034 -0.0034 0.3347 0.3347 0.3780 0.3780 0.4531 0.4531 0.4787 0.4787 0.4857 0.4857 0.5795 0.5795 0.5848 0.5848 0.6080 0.6080 0.6891 0.6891 0.7478 0.7478 0.8808 0.8808 0.9474 0.9474 1.0803 1.0803 1.1578 1.1578 1.2012 1.2012 1.2584 1.2584 1.2785 1.2785 1.3479 1.3479 10.2489 10.2489 10.7210 10.7210 10.8145 10.8145 10.8241 10.8241 10.8426 10.8426 10.8580 10.8580 10.9635 10.9635 11.7933 11.7933 12.0776 12.0776 12.3209 12.3209 12.3923 12.3923 12.4447 12.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1731 ( 24919 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5727 -34.5727 -34.5726 -34.5726 -19.3151 -19.3151 -19.2953 -19.2953 -18.7188 -18.7188 -18.7007 -18.7007 -18.6561 -18.6561 -18.6037 -18.6037 -18.5796 -18.5796 -18.5701 -18.5701 -18.4057 -18.4057 -18.3740 -18.3740 -18.3352 -18.3352 -18.2981 -18.2981 -15.6515 -15.6515 -15.6447 -15.6447 -15.3085 -15.3085 -15.2986 -15.2986 -15.2717 -15.2717 -15.2639 -15.2639 -2.7139 -2.7139 -2.6710 -2.6710 -1.6802 -1.6802 -1.5944 -1.5944 -1.4798 -1.4798 -1.4198 -1.4198 -1.3801 -1.3801 -1.3059 -1.3059 -1.0263 -1.0263 -0.9707 -0.9707 -0.7352 -0.7352 -0.6775 -0.6775 -0.4801 -0.4801 -0.4106 -0.4106 -0.1916 -0.1916 -0.1590 -0.1590 -0.0426 -0.0426 -0.0089 -0.0089 0.2581 0.2581 0.3395 0.3395 0.3939 0.3939 0.4530 0.4530 0.4900 0.4900 0.5555 0.5555 0.6030 0.6030 0.6634 0.6634 0.7387 0.7387 0.7771 0.7771 0.9290 0.9290 0.9513 0.9513 1.0872 1.0872 1.1312 1.1312 1.1941 1.1941 1.2211 1.2211 1.3091 1.3091 1.3212 1.3212 10.4503 10.4503 10.7629 10.7629 10.7809 10.7809 10.8323 10.8323 10.8398 10.8398 10.8783 10.8783 10.8939 10.8939 11.2390 11.2390 12.1973 12.1973 12.2347 12.2347 12.4790 12.4790 12.5037 12.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 24962 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5727 -34.5727 -34.5723 -34.5723 -19.3137 -19.3137 -19.1922 -19.1922 -18.7896 -18.7896 -18.7177 -18.7177 -18.6816 -18.6816 -18.6566 -18.6566 -18.5595 -18.5595 -18.5033 -18.5033 -18.4605 -18.4605 -18.4386 -18.4386 -18.3021 -18.3021 -18.2670 -18.2670 -15.6548 -15.6548 -15.6366 -15.6366 -15.3143 -15.3143 -15.2917 -15.2917 -15.2659 -15.2659 -15.2553 -15.2553 -2.7679 -2.7679 -2.6071 -2.6071 -1.8229 -1.8229 -1.4885 -1.4885 -1.4612 -1.4612 -1.3725 -1.3725 -1.2108 -1.2108 -1.1979 -1.1979 -1.1263 -1.1263 -0.9444 -0.9444 -0.7485 -0.7485 -0.5842 -0.5842 -0.5087 -0.5087 -0.3562 -0.3562 -0.1631 -0.1631 -0.0880 -0.0880 -0.0109 -0.0109 0.0639 0.0639 0.0718 0.0718 0.2064 0.2064 0.3829 0.3829 0.4506 0.4506 0.5036 0.5036 0.5136 0.5136 0.5550 0.5550 0.6062 0.6062 0.6391 0.6391 0.8002 0.8002 0.8746 0.8746 0.8904 0.8904 1.1250 1.1250 1.1557 1.1557 1.2095 1.2095 1.2348 1.2348 1.2934 1.2934 1.3477 1.3477 10.6188 10.6188 10.7482 10.7482 10.7934 10.7934 10.8323 10.8323 10.8392 10.8392 11.0172 11.0172 11.2807 11.2807 11.8113 11.8113 12.1834 12.1834 12.2707 12.2707 12.5007 12.5007 12.7327 12.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1731 ( 24941 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5726 -34.5726 -34.5724 -34.5724 -19.2878 -19.2878 -19.2281 -19.2281 -18.7732 -18.7732 -18.7190 -18.7190 -18.6865 -18.6865 -18.6205 -18.6205 -18.6137 -18.6137 -18.5386 -18.5386 -18.4103 -18.4103 -18.3768 -18.3768 -18.3343 -18.3343 -18.2943 -18.2943 -15.6494 -15.6494 -15.6402 -15.6402 -15.3072 -15.3072 -15.2949 -15.2949 -15.2665 -15.2665 -15.2598 -15.2598 -2.7317 -2.7317 -2.6521 -2.6521 -1.7537 -1.7537 -1.5958 -1.5958 -1.4136 -1.4136 -1.3538 -1.3538 -1.2462 -1.2462 -1.2315 -1.2315 -1.0589 -1.0589 -0.9894 -0.9894 -0.7393 -0.7393 -0.6675 -0.6675 -0.4215 -0.4215 -0.3475 -0.3475 -0.1229 -0.1229 -0.0566 -0.0566 0.0255 0.0255 0.0386 0.0386 0.1062 0.1062 0.1758 0.1758 0.3198 0.3198 0.3774 0.3774 0.4693 0.4693 0.5092 0.5092 0.5873 0.5873 0.6441 0.6441 0.7000 0.7000 0.7229 0.7229 0.8992 0.8992 0.9178 0.9178 1.1056 1.1056 1.1377 1.1377 1.2238 1.2238 1.2536 1.2536 1.3070 1.3070 1.3263 1.3263 10.6791 10.6791 10.7731 10.7731 10.8008 10.8008 10.8198 10.8198 10.8331 10.8331 10.9413 10.9413 11.4084 11.4084 11.6924 11.6924 12.1370 12.1370 12.2065 12.2065 12.5603 12.5603 12.5992 12.5992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 24931 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5729 -34.5729 -34.5725 -34.5725 -19.3255 -19.3255 -19.3143 -19.3143 -18.6812 -18.6812 -18.6734 -18.6734 -18.6674 -18.6674 -18.6331 -18.6331 -18.5962 -18.5962 -18.5500 -18.5500 -18.3726 -18.3726 -18.3637 -18.3637 -18.3341 -18.3341 -18.3308 -18.3308 -15.6575 -15.6575 -15.6399 -15.6399 -15.3105 -15.3105 -15.2929 -15.2929 -15.2831 -15.2831 -15.2620 -15.2620 -2.7211 -2.7211 -2.6574 -2.6574 -1.6245 -1.6245 -1.6202 -1.6202 -1.5120 -1.5120 -1.4817 -1.4817 -1.4083 -1.4083 -1.2614 -1.2614 -0.9809 -0.9809 -0.9600 -0.9600 -0.7644 -0.7644 -0.7447 -0.7447 -0.5508 -0.5508 -0.3835 -0.3835 -0.2378 -0.2378 -0.1685 -0.1685 -0.1204 -0.1204 0.0282 0.0282 0.2769 0.2769 0.3951 0.3951 0.4376 0.4376 0.4471 0.4471 0.5593 0.5593 0.5727 0.5727 0.6070 0.6070 0.6618 0.6618 0.7416 0.7416 0.8200 0.8200 0.9095 0.9095 0.9544 0.9544 1.0292 1.0292 1.0837 1.0837 1.2475 1.2475 1.2707 1.2707 1.2984 1.2984 1.3361 1.3361 10.0401 10.0401 10.7531 10.7531 10.7849 10.7849 10.8387 10.8387 10.8436 10.8436 10.8719 10.8719 10.9410 10.9410 11.7608 11.7608 11.9725 11.9725 12.3373 12.3373 12.3775 12.3775 12.4499 12.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1731 ( 24947 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5728 -34.5728 -34.5726 -34.5726 -19.3241 -19.3241 -19.3159 -19.3159 -18.6892 -18.6892 -18.6682 -18.6682 -18.6493 -18.6493 -18.6135 -18.6135 -18.6042 -18.6042 -18.5780 -18.5780 -18.4074 -18.4074 -18.3597 -18.3597 -18.3275 -18.3275 -18.3044 -18.3044 -15.6576 -15.6576 -15.6413 -15.6413 -15.3144 -15.3144 -15.2966 -15.2966 -15.2752 -15.2752 -15.2611 -15.2611 -2.7036 -2.7036 -2.6807 -2.6807 -1.6466 -1.6466 -1.5487 -1.5487 -1.5173 -1.5173 -1.4950 -1.4950 -1.3612 -1.3612 -1.3539 -1.3539 -0.9886 -0.9886 -0.9111 -0.9111 -0.7991 -0.7991 -0.7721 -0.7721 -0.4672 -0.4672 -0.4331 -0.4331 -0.1945 -0.1945 -0.1322 -0.1322 -0.0914 -0.0914 -0.0298 -0.0298 0.3056 0.3056 0.3218 0.3218 0.3888 0.3888 0.4021 0.4021 0.4680 0.4680 0.5823 0.5823 0.6931 0.6931 0.6984 0.6984 0.7791 0.7791 0.8673 0.8673 0.9046 0.9046 0.9510 0.9510 1.0727 1.0727 1.0764 1.0764 1.2121 1.2121 1.2747 1.2747 1.2996 1.2996 1.3067 1.3067 10.2456 10.2456 10.7342 10.7342 10.8018 10.8018 10.8244 10.8244 10.8414 10.8414 10.8606 10.8606 10.8652 10.8652 11.1954 11.1954 12.1674 12.1674 12.2414 12.2414 12.4771 12.4771 12.5634 12.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 24905 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5727 -34.5727 -34.5723 -34.5723 -19.3013 -19.3013 -19.2377 -19.2377 -18.7584 -18.7584 -18.6880 -18.6880 -18.6745 -18.6745 -18.6587 -18.6587 -18.5864 -18.5864 -18.5580 -18.5580 -18.4257 -18.4257 -18.3739 -18.3739 -18.3166 -18.3166 -18.2971 -18.2971 -15.6527 -15.6527 -15.6382 -15.6382 -15.3114 -15.3114 -15.2913 -15.2913 -15.2673 -15.2673 -15.2617 -15.2617 -2.7248 -2.7248 -2.6491 -2.6491 -1.7212 -1.7212 -1.5374 -1.5374 -1.4650 -1.4650 -1.4377 -1.4377 -1.3472 -1.3472 -1.1969 -1.1969 -1.0185 -1.0185 -0.9151 -0.9151 -0.7036 -0.7036 -0.6362 -0.6362 -0.5866 -0.5866 -0.4565 -0.4565 -0.1285 -0.1285 -0.0848 -0.0848 -0.0637 -0.0637 -0.0080 -0.0080 0.2110 0.2110 0.3138 0.3138 0.3806 0.3806 0.4318 0.4318 0.5230 0.5230 0.5795 0.5795 0.6013 0.6013 0.6227 0.6227 0.6587 0.6587 0.7308 0.7308 0.8337 0.8337 0.8689 0.8689 1.1172 1.1172 1.1690 1.1690 1.2308 1.2308 1.2435 1.2435 1.2832 1.2832 1.3541 1.3541 10.6627 10.6627 10.7304 10.7304 10.7756 10.7756 10.8285 10.8285 10.8368 10.8368 10.9829 10.9829 11.0033 11.0033 11.7774 11.7774 12.2469 12.2469 12.2677 12.2677 12.4980 12.4980 12.5600 12.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1731 ( 24947 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5726 -34.5726 -34.5724 -34.5724 -19.2852 -19.2852 -19.2560 -19.2560 -18.7481 -18.7481 -18.7074 -18.7074 -18.6682 -18.6682 -18.6499 -18.6499 -18.5940 -18.5940 -18.5619 -18.5619 -18.4114 -18.4114 -18.3640 -18.3640 -18.3229 -18.3229 -18.3072 -18.3072 -15.6532 -15.6532 -15.6382 -15.6382 -15.3112 -15.3112 -15.2937 -15.2937 -15.2698 -15.2698 -15.2566 -15.2566 -2.7118 -2.7118 -2.6692 -2.6692 -1.6443 -1.6443 -1.5961 -1.5961 -1.5129 -1.5129 -1.4010 -1.4010 -1.3534 -1.3534 -1.2370 -1.2370 -0.9898 -0.9898 -0.9090 -0.9090 -0.7533 -0.7533 -0.5872 -0.5872 -0.5175 -0.5175 -0.3944 -0.3944 -0.1582 -0.1582 -0.1188 -0.1188 -0.0760 -0.0760 -0.0067 -0.0067 0.1721 0.1721 0.2904 0.2904 0.3615 0.3615 0.4421 0.4421 0.4642 0.4642 0.5388 0.5388 0.5805 0.5805 0.6443 0.6443 0.6882 0.6882 0.7731 0.7731 0.8451 0.8451 0.9039 0.9039 1.1127 1.1127 1.1801 1.1801 1.2030 1.2030 1.2888 1.2888 1.2989 1.2989 1.3228 1.3228 10.7272 10.7272 10.7723 10.7723 10.7786 10.7786 10.8110 10.8110 10.8351 10.8351 10.9410 10.9410 11.0172 11.0172 11.6611 11.6611 12.1488 12.1488 12.1941 12.1941 12.4815 12.4815 12.5754 12.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 24974 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5726 -34.5726 -34.5723 -34.5723 -19.2942 -19.2942 -19.1876 -19.1876 -18.7939 -18.7939 -18.7248 -18.7248 -18.6782 -18.6782 -18.6489 -18.6489 -18.5994 -18.5994 -18.5367 -18.5367 -18.4401 -18.4401 -18.4020 -18.4020 -18.3029 -18.3029 -18.2827 -18.2827 -15.6552 -15.6552 -15.6332 -15.6332 -15.3140 -15.3140 -15.2882 -15.2882 -15.2669 -15.2669 -15.2549 -15.2549 -2.7459 -2.7459 -2.6182 -2.6182 -1.7654 -1.7654 -1.4913 -1.4913 -1.4132 -1.4132 -1.3615 -1.3615 -1.2806 -1.2806 -1.2687 -1.2687 -1.0456 -1.0456 -0.8878 -0.8878 -0.7630 -0.7630 -0.6471 -0.6471 -0.4889 -0.4889 -0.3684 -0.3684 -0.1541 -0.1541 -0.1161 -0.1161 -0.1068 -0.1068 -0.0360 -0.0360 0.1591 0.1591 0.2708 0.2708 0.3860 0.3860 0.4211 0.4211 0.4674 0.4674 0.5260 0.5260 0.6009 0.6009 0.6557 0.6557 0.6805 0.6805 0.7966 0.7966 0.8089 0.8089 0.8285 0.8285 1.1395 1.1395 1.1874 1.1874 1.2221 1.2221 1.2463 1.2463 1.3029 1.3029 1.3403 1.3403 10.6482 10.6482 10.7527 10.7527 10.7807 10.7807 10.8278 10.8278 10.8369 10.8369 11.0276 11.0276 11.5987 11.5987 11.8566 11.8566 12.0271 12.0271 12.2178 12.2178 12.6300 12.6300 12.7999 12.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1731 ( 24919 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5725 -34.5725 -34.5723 -34.5723 -19.2699 -19.2699 -19.2181 -19.2181 -18.7942 -18.7942 -18.7316 -18.7316 -18.6847 -18.6847 -18.6424 -18.6424 -18.5855 -18.5855 -18.5287 -18.5287 -18.4446 -18.4446 -18.3591 -18.3591 -18.3432 -18.3432 -18.2897 -18.2897 -15.6508 -15.6508 -15.6366 -15.6366 -15.3075 -15.3075 -15.2919 -15.2919 -15.2693 -15.2693 -15.2558 -15.2558 -2.7189 -2.7189 -2.6510 -2.6510 -1.6426 -1.6426 -1.6354 -1.6354 -1.4645 -1.4645 -1.3999 -1.3999 -1.2231 -1.2231 -1.2108 -1.2108 -1.0130 -1.0130 -0.9052 -0.9052 -0.8074 -0.8074 -0.6853 -0.6853 -0.3573 -0.3573 -0.3158 -0.3158 -0.2201 -0.2201 -0.1428 -0.1428 -0.0878 -0.0878 -0.0145 -0.0145 0.1509 0.1509 0.2697 0.2697 0.3251 0.3251 0.4088 0.4088 0.4639 0.4639 0.5287 0.5287 0.5677 0.5677 0.6770 0.6770 0.6822 0.6822 0.7366 0.7366 0.8125 0.8125 0.8938 0.8938 1.1287 1.1287 1.1530 1.1530 1.2511 1.2511 1.2972 1.2972 1.3104 1.3104 1.3206 1.3206 10.7064 10.7064 10.7656 10.7656 10.7949 10.7949 10.8078 10.8078 10.8286 10.8286 10.9635 10.9635 11.6385 11.6385 11.6667 11.6667 12.1686 12.1686 12.3232 12.3232 12.8012 12.8013 12.8076 12.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 24935 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5726 -34.5726 -34.5722 -34.5722 -19.2617 -19.2617 -19.2186 -19.2186 -18.7692 -18.7692 -18.7002 -18.7002 -18.6816 -18.6816 -18.6736 -18.6736 -18.6306 -18.6306 -18.5673 -18.5673 -18.4057 -18.4057 -18.3465 -18.3465 -18.3323 -18.3323 -18.3084 -18.3084 -15.6549 -15.6549 -15.6309 -15.6309 -15.3129 -15.3129 -15.2836 -15.2836 -15.2685 -15.2685 -15.2584 -15.2584 -2.6952 -2.6952 -2.6590 -2.6590 -1.5966 -1.5966 -1.5276 -1.5276 -1.4625 -1.4625 -1.3885 -1.3885 -1.3624 -1.3624 -1.3077 -1.3077 -0.9123 -0.9123 -0.8839 -0.8839 -0.7252 -0.7252 -0.6788 -0.6788 -0.5516 -0.5516 -0.4508 -0.4508 -0.2192 -0.2192 -0.1566 -0.1566 -0.1007 -0.1007 -0.0324 -0.0324 0.2426 0.2426 0.3088 0.3088 0.3884 0.3884 0.3937 0.3937 0.5007 0.5007 0.6137 0.6137 0.6352 0.6352 0.6642 0.6642 0.6761 0.6761 0.7271 0.7271 0.7628 0.7628 0.7888 0.7888 1.1833 1.1833 1.1995 1.1995 1.2408 1.2408 1.2508 1.2508 1.2931 1.2931 1.3388 1.3388 10.7114 10.7114 10.7261 10.7261 10.7645 10.7645 10.8279 10.8279 10.8364 10.8364 11.0303 11.0303 11.6300 11.6300 11.7742 11.7742 12.1198 12.1198 12.1940 12.1940 12.6618 12.6618 13.0118 13.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1731 ( 24931 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5725 -34.5725 -34.5723 -34.5723 -19.2483 -19.2483 -19.2286 -19.2286 -18.7735 -18.7735 -18.7567 -18.7567 -18.7335 -18.7335 -18.6102 -18.6102 -18.5441 -18.5441 -18.5405 -18.5405 -18.4396 -18.4396 -18.3948 -18.3948 -18.3566 -18.3566 -18.2696 -18.2696 -15.6532 -15.6532 -15.6325 -15.6325 -15.3076 -15.3076 -15.2891 -15.2891 -15.2750 -15.2750 -15.2517 -15.2517 -2.6893 -2.6893 -2.6653 -2.6653 -1.5946 -1.5946 -1.5564 -1.5564 -1.4562 -1.4562 -1.4278 -1.4278 -1.3992 -1.3992 -1.2130 -1.2130 -0.9445 -0.9445 -0.8532 -0.8532 -0.7574 -0.7574 -0.6213 -0.6213 -0.4566 -0.4566 -0.4034 -0.4034 -0.2536 -0.2536 -0.2277 -0.2277 -0.1859 -0.1859 0.0182 0.0182 0.2467 0.2467 0.2749 0.2749 0.3875 0.3875 0.4331 0.4331 0.5042 0.5042 0.5262 0.5262 0.5598 0.5598 0.6786 0.6786 0.7011 0.7011 0.7225 0.7225 0.7839 0.7839 0.8097 0.8097 1.1767 1.1767 1.1920 1.1920 1.2436 1.2436 1.3042 1.3042 1.3170 1.3170 1.3252 1.3252 10.7525 10.7525 10.7663 10.7663 10.7854 10.7854 10.7973 10.7973 10.8197 10.8197 10.9708 10.9708 11.5061 11.5061 11.7495 11.7495 12.2280 12.2280 12.3660 12.3660 12.7121 12.7122 12.7144 12.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2474 0.1731 ( 24947 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5728 -34.5728 -34.5726 -34.5726 -19.3208 -19.3208 -19.3175 -19.3175 -18.7094 -18.7094 -18.6961 -18.6961 -18.6853 -18.6853 -18.5778 -18.5778 -18.5460 -18.5460 -18.5385 -18.5385 -18.4438 -18.4438 -18.3607 -18.3607 -18.3544 -18.3544 -18.2919 -18.2919 -15.6508 -15.6508 -15.6465 -15.6465 -15.3056 -15.3056 -15.2989 -15.2989 -15.2757 -15.2757 -15.2683 -15.2683 -2.7080 -2.7080 -2.6671 -2.6671 -1.6532 -1.6532 -1.5976 -1.5976 -1.4929 -1.4929 -1.4445 -1.4445 -1.4393 -1.4393 -1.2972 -1.2972 -0.9686 -0.9686 -0.9115 -0.9115 -0.8207 -0.8207 -0.8040 -0.8040 -0.5409 -0.5409 -0.3813 -0.3813 -0.2133 -0.2133 -0.0826 -0.0826 -0.0722 -0.0722 -0.0374 -0.0374 0.2543 0.2543 0.3000 0.3000 0.4465 0.4465 0.5011 0.5011 0.5418 0.5418 0.5686 0.5686 0.6438 0.6438 0.6576 0.6576 0.8067 0.8067 0.8196 0.8196 0.9257 0.9257 0.9362 0.9362 1.0372 1.0372 1.1049 1.1049 1.1776 1.1776 1.2415 1.2415 1.3138 1.3138 1.3312 1.3312 10.2884 10.2884 10.7496 10.7496 10.7903 10.7903 10.8122 10.8122 10.8328 10.8328 10.8632 10.8632 10.9057 10.9057 11.0916 11.0916 12.2638 12.2638 12.2862 12.2862 12.4087 12.4087 12.5019 12.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1731 ( 24947 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5726 -34.5726 -34.5724 -34.5724 -19.2871 -19.2871 -19.2524 -19.2524 -18.7535 -18.7535 -18.7169 -18.7169 -18.7064 -18.7064 -18.6243 -18.6243 -18.5718 -18.5718 -18.5191 -18.5191 -18.4384 -18.4384 -18.3857 -18.3857 -18.3308 -18.3308 -18.2899 -18.2899 -15.6559 -15.6559 -15.6341 -15.6341 -15.3115 -15.3115 -15.2890 -15.2890 -15.2726 -15.2726 -15.2593 -15.2593 -2.7050 -2.7050 -2.6702 -2.6702 -1.7243 -1.7243 -1.5638 -1.5638 -1.4601 -1.4601 -1.3715 -1.3715 -1.3360 -1.3360 -1.2703 -1.2703 -0.9855 -0.9855 -0.9188 -0.9188 -0.7188 -0.7188 -0.6872 -0.6872 -0.5570 -0.5570 -0.3793 -0.3793 -0.1609 -0.1609 -0.1208 -0.1208 -0.0693 -0.0693 0.0338 0.0338 0.2536 0.2536 0.2757 0.2757 0.4027 0.4027 0.4227 0.4227 0.4741 0.4741 0.5214 0.5214 0.5740 0.5740 0.6481 0.6481 0.6847 0.6848 0.7751 0.7751 0.8157 0.8157 0.8995 0.8995 1.1361 1.1361 1.1642 1.1642 1.2041 1.2041 1.2381 1.2381 1.3115 1.3115 1.3359 1.3359 10.7085 10.7085 10.7785 10.7785 10.7994 10.7994 10.8107 10.8107 10.8460 10.8460 10.9134 10.9134 11.2170 11.2170 11.4001 11.4001 12.0988 12.0988 12.3139 12.3140 12.4749 12.4749 12.5641 12.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5774 0.1731 ( 24919 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5725 -34.5725 -34.5723 -34.5723 -19.2715 -19.2715 -19.2175 -19.2175 -18.7488 -18.7488 -18.7423 -18.7423 -18.7257 -18.7257 -18.6325 -18.6325 -18.6116 -18.6116 -18.5073 -18.5073 -18.4321 -18.4321 -18.3656 -18.3656 -18.3577 -18.3577 -18.2789 -18.2789 -15.6586 -15.6586 -15.6282 -15.6282 -15.3135 -15.3135 -15.2862 -15.2862 -15.2738 -15.2738 -15.2517 -15.2517 -2.7144 -2.7144 -2.6550 -2.6550 -1.7715 -1.7715 -1.4862 -1.4862 -1.4134 -1.4134 -1.3886 -1.3886 -1.2687 -1.2687 -1.2403 -1.2403 -0.9791 -0.9791 -0.9556 -0.9556 -0.7299 -0.7299 -0.7022 -0.7022 -0.4444 -0.4444 -0.3686 -0.3686 -0.2146 -0.2146 -0.1268 -0.1268 -0.1054 -0.1054 0.0279 0.0279 0.2097 0.2097 0.2201 0.2201 0.3847 0.3847 0.4078 0.4078 0.4842 0.4842 0.4926 0.4926 0.6168 0.6168 0.6545 0.6545 0.6877 0.6877 0.7405 0.7405 0.7751 0.7751 0.8774 0.8774 1.1444 1.1444 1.1914 1.1914 1.2410 1.2410 1.2517 1.2517 1.3161 1.3161 1.3229 1.3229 10.6929 10.6929 10.7808 10.7808 10.7951 10.7951 10.8186 10.8186 10.8447 10.8447 10.9337 10.9337 11.6012 11.6012 11.7980 11.7980 12.1370 12.1370 12.3510 12.3510 12.5003 12.5003 12.7990 12.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4949 0.1731 ( 24931 PWs) bands (ev): -39.2542 -39.2542 -39.2542 -39.2542 -34.5725 -34.5725 -34.5723 -34.5723 -19.2519 -19.2519 -19.2276 -19.2276 -18.7547 -18.7547 -18.7411 -18.7411 -18.6963 -18.6963 -18.6759 -18.6759 -18.5708 -18.5708 -18.5654 -18.5654 -18.4046 -18.4046 -18.3890 -18.3890 -18.3285 -18.3285 -18.2896 -18.2896 -15.6631 -15.6631 -15.6223 -15.6223 -15.3177 -15.3177 -15.2820 -15.2820 -15.2761 -15.2761 -15.2483 -15.2483 -2.6849 -2.6849 -2.6725 -2.6725 -1.6507 -1.6507 -1.6110 -1.6110 -1.4292 -1.4292 -1.3446 -1.3446 -1.3090 -1.3090 -1.2460 -1.2460 -0.9149 -0.9149 -0.8574 -0.8574 -0.7317 -0.7317 -0.6502 -0.6502 -0.5823 -0.5823 -0.4053 -0.4053 -0.2778 -0.2778 -0.2448 -0.2448 -0.1632 -0.1632 0.0285 0.0285 0.2516 0.2516 0.3125 0.3125 0.4135 0.4135 0.4495 0.4495 0.5108 0.5108 0.5259 0.5259 0.5994 0.5994 0.6683 0.6683 0.6758 0.6758 0.6941 0.6941 0.7772 0.7772 0.8150 0.8150 1.1706 1.1706 1.2352 1.2352 1.2551 1.2551 1.2612 1.2612 1.2972 1.2972 1.3331 1.3331 10.7354 10.7354 10.7453 10.7453 10.8161 10.8161 10.8199 10.8199 10.8409 10.8409 10.9284 10.9284 11.5792 11.5792 11.7001 11.7001 12.2157 12.2157 12.4539 12.4540 12.5021 12.5021 12.9407 12.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4990 ev ! total energy = -777.30481068 Ry Harris-Foulkes estimate = -777.30481068 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -355.83000295 Ry hartree contribution = 238.43498427 Ry xc contribution = -153.50857866 Ry ewald contribution = -506.40121334 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiCaAlF6.save init_run : 8.97s CPU 9.19s WALL ( 1 calls) electrons : 237.77s CPU 244.76s WALL ( 1 calls) Called by init_run: wfcinit : 8.29s CPU 8.37s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 211.18s CPU 216.56s WALL ( 8 calls) sum_band : 25.04s CPU 25.84s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.09s WALL ( 9 calls) newd : 1.50s CPU 2.36s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.88s WALL ( 340 calls) cegterg : 203.13s CPU 208.31s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.11s WALL ( 160 calls) addusdens : 0.97s CPU 1.67s WALL ( 8 calls) Called by *egterg: h_psi : 128.76s CPU 129.32s WALL ( 882 calls) s_psi : 10.67s CPU 10.63s WALL ( 882 calls) g_psi : 0.36s CPU 0.46s WALL ( 702 calls) cdiaghg : 33.28s CPU 33.79s WALL ( 862 calls) cegterg:over : 13.14s CPU 13.10s WALL ( 702 calls) cegterg:upda : 13.60s CPU 13.49s WALL ( 702 calls) cegterg:last : 3.97s CPU 3.95s WALL ( 160 calls) cdiaghg:chol : 2.10s CPU 2.17s WALL ( 862 calls) cdiaghg:inve : 1.65s CPU 1.69s WALL ( 862 calls) cdiaghg:para : 2.80s CPU 3.00s WALL ( 1724 calls) Called by h_psi: h_psi:vloc : 105.55s CPU 106.20s WALL ( 882 calls) h_psi:vnl : 21.96s CPU 21.88s WALL ( 882 calls) add_vuspsi : 10.66s CPU 10.69s WALL ( 882 calls) General routines calbec : 14.86s CPU 14.77s WALL ( 1042 calls) fft : 0.14s CPU 0.14s WALL ( 167 calls) fftw : 115.88s CPU 116.53s WALL ( 311620 calls) Parallel routines fft_scatter : 29.43s CPU 29.55s WALL ( 311787 calls) PWSCF : 4m17.83s CPU 4m28.95s WALL This run was terminated on: 19:19:40 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=