Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:33:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 36 23 6 2145 1065 164 Max 38 24 7 2155 1089 175 Sum 1313 829 241 77377 38795 6093 bravais-lattice index = 14 lattice parameter (alat) = 7.1987 a.u. unit-cell volume = 811.7878 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 7.198673 celldm(2)= 1.000000 celldm(3)= 2.176132 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.176132 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.459531 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 44 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 0.1531770), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1531770), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1531770), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1531770), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.1531770), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.1531770), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.1531770), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.1531770), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.1531770), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.1531770), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.1531770), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.1531770), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.1531770), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.1531770), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.1531770), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.1531770), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.1531770), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.1531770), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.1531770), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.1531770), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.1531770), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.1531770), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.1531770), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.1531770), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.1531770), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.1531770), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.1531770), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.1531770), wk = 0.0136054 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 = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 Dense grid: 77377 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 38795 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 282, 72) NL pseudopotentials 0.41 Mb ( 141, 192) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2148) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 282, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 59.98877, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 53.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 14.7 secs total energy = -411.26323969 Ry Harris-Foulkes estimate = -411.73565969 Ry estimated scf accuracy < 0.63537288 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 5.7 total cpu time spent up to now is 26.6 secs total energy = -409.71841066 Ry Harris-Foulkes estimate = -412.66340753 Ry estimated scf accuracy < 19.70857138 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.8 total cpu time spent up to now is 38.1 secs total energy = -411.48882980 Ry Harris-Foulkes estimate = -411.91705896 Ry estimated scf accuracy < 2.09692495 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.3 total cpu time spent up to now is 45.1 secs total energy = -411.68273217 Ry Harris-Foulkes estimate = -411.69319590 Ry estimated scf accuracy < 0.04104189 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 54.3 secs total energy = -411.68771016 Ry Harris-Foulkes estimate = -411.69207776 Ry estimated scf accuracy < 0.03282045 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 1.5 total cpu time spent up to now is 59.6 secs total energy = -411.68742705 Ry Harris-Foulkes estimate = -411.68938240 Ry estimated scf accuracy < 0.00901277 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 3.5 total cpu time spent up to now is 66.1 secs total energy = -411.68783195 Ry Harris-Foulkes estimate = -411.68819798 Ry estimated scf accuracy < 0.00216531 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 5.9 total cpu time spent up to now is 76.1 secs total energy = -411.68817497 Ry Harris-Foulkes estimate = -411.68828235 Ry estimated scf accuracy < 0.00043986 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.4 secs total energy = -411.68818175 Ry Harris-Foulkes estimate = -411.68821064 Ry estimated scf accuracy < 0.00010726 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.5 total cpu time spent up to now is 90.5 secs total energy = -411.68821280 Ry Harris-Foulkes estimate = -411.68822410 Ry estimated scf accuracy < 0.00002731 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 1.9 total cpu time spent up to now is 96.1 secs total energy = -411.68820904 Ry Harris-Foulkes estimate = -411.68821486 Ry estimated scf accuracy < 0.00001014 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.9 total cpu time spent up to now is 104.7 secs total energy = -411.68821317 Ry Harris-Foulkes estimate = -411.68821860 Ry estimated scf accuracy < 0.00000936 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.5 total cpu time spent up to now is 111.7 secs total energy = -411.68821506 Ry Harris-Foulkes estimate = -411.68821508 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.5 total cpu time spent up to now is 122.7 secs total energy = -411.68821513 Ry Harris-Foulkes estimate = -411.68821518 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.2 total cpu time spent up to now is 130.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4831 PWs) bands (ev): -30.8347 -30.8347 -30.8092 -30.8092 -15.0582 -15.0582 -14.1886 -14.1886 -12.0655 -12.0655 -12.0478 -12.0478 -11.7525 -11.7525 -11.6937 -11.6937 -11.6826 -11.6826 -11.3825 -11.3825 -2.4272 -2.4272 -1.2500 -1.2500 3.2051 3.2051 3.2319 3.2319 3.2517 3.2517 3.7985 3.7985 4.8298 4.8298 4.8725 4.8725 5.1739 5.1739 6.0454 6.0454 6.5898 6.5898 6.6572 6.6572 7.5767 7.5767 7.6666 7.6666 7.7086 7.7086 9.1837 9.1837 9.5431 9.5431 10.1679 10.1679 10.1850 10.1850 10.2614 10.2614 10.6375 10.6375 10.9091 10.9091 12.6468 12.6468 12.7210 12.7210 12.8694 12.8694 13.1665 13.1665 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1532 ( 4867 PWs) bands (ev): -30.8347 -30.8347 -30.8092 -30.8092 -15.0581 -15.0581 -14.1886 -14.1886 -12.0663 -12.0663 -12.0477 -12.0477 -11.7525 -11.7525 -11.6938 -11.6938 -11.6844 -11.6844 -11.3800 -11.3800 -2.4517 -2.4517 -1.1986 -1.1986 3.0772 3.0772 3.2049 3.2049 3.2317 3.2317 3.7960 3.7960 4.8324 4.8324 4.8752 4.8752 5.4992 5.4992 5.9161 5.9161 6.5744 6.5744 6.6427 6.6427 7.5917 7.5917 7.6686 7.6686 7.7217 7.7217 9.2382 9.2382 9.6205 9.6205 10.1682 10.1682 10.1890 10.1890 10.2642 10.2642 10.4449 10.4449 10.9087 10.9087 12.3916 12.3916 12.6251 12.6251 12.7021 12.7021 13.6023 13.6023 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 4838 PWs) bands (ev): -30.8315 -30.8315 -30.8085 -30.8085 -15.0374 -15.0374 -14.2666 -14.2666 -12.0817 -12.0817 -12.0162 -12.0162 -11.7309 -11.7309 -11.7109 -11.7109 -11.6845 -11.6845 -11.3716 -11.3716 -2.2936 -2.2936 -1.1915 -1.1915 3.2201 3.2201 3.2834 3.2834 3.3496 3.3496 3.8023 3.8023 4.6716 4.6716 4.7532 4.7532 5.4072 5.4072 6.0689 6.0689 6.3761 6.3761 6.6666 6.6666 7.1495 7.1495 7.5757 7.5757 7.7815 7.7815 9.2490 9.2490 9.5646 9.5646 9.7709 9.7709 10.0293 10.0293 10.0872 10.0872 11.0049 11.0049 11.0726 11.0726 11.6792 11.6792 12.5010 12.5010 13.1069 13.1069 13.5379 13.5379 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 0.7336 0.7336 0.0376 0.0376 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 0.1429 0.1532 ( 4838 PWs) bands (ev): -30.8314 -30.8314 -30.8085 -30.8085 -15.0373 -15.0373 -14.2666 -14.2666 -12.0820 -12.0820 -12.0163 -12.0163 -11.7312 -11.7312 -11.7107 -11.7107 -11.6855 -11.6855 -11.3700 -11.3700 -2.3129 -2.3129 -1.1522 -1.1522 3.1366 3.1366 3.2777 3.2777 3.3134 3.3134 3.8001 3.8001 4.7087 4.7087 4.7603 4.7603 5.5863 5.5863 5.9019 5.9019 6.4403 6.4403 6.6525 6.6525 7.1905 7.1905 7.5912 7.5912 7.7815 7.7815 9.2687 9.2687 9.6241 9.6241 9.7695 9.7695 10.0303 10.0303 10.0869 10.0869 10.9015 10.9015 11.0246 11.0246 11.5837 11.5837 12.4968 12.4968 13.2569 13.2569 13.7862 13.7862 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 0.7196 0.7196 0.0384 0.0384 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 0.2857-0.0000 ( 4850 PWs) bands (ev): -30.8234 -30.8234 -30.8075 -30.8075 -14.9713 -14.9713 -14.4562 -14.4562 -12.0772 -12.0772 -11.9962 -11.9962 -11.7328 -11.7328 -11.6923 -11.6923 -11.6592 -11.6592 -11.3796 -11.3796 -1.9309 -1.9309 -1.0901 -1.0901 3.3100 3.3100 3.4681 3.4681 3.5205 3.5205 3.7693 3.7693 4.4180 4.4180 4.4822 4.4822 5.4695 5.4695 5.7481 5.7481 6.2106 6.2106 6.7519 6.7519 6.7928 6.7928 7.3932 7.3932 8.0895 8.0895 9.1077 9.1077 9.5292 9.5292 9.5621 9.5621 9.6547 9.6547 9.7229 9.7229 10.9885 10.9885 11.2278 11.2278 11.3908 11.3908 12.1297 12.1297 13.2010 13.2011 13.9424 13.9424 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 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 0.2857 0.1532 ( 4838 PWs) bands (ev): -30.8234 -30.8234 -30.8075 -30.8075 -14.9713 -14.9713 -14.4562 -14.4562 -12.0771 -12.0771 -11.9961 -11.9961 -11.7322 -11.7322 -11.6923 -11.6923 -11.6601 -11.6601 -11.3792 -11.3792 -1.9387 -1.9387 -1.0754 -1.0754 3.2827 3.2827 3.4687 3.4687 3.5343 3.5343 3.7774 3.7774 4.4143 4.4143 4.4828 4.4828 5.4165 5.4165 5.5840 5.5840 6.4292 6.4292 6.7563 6.7563 6.8191 6.8191 7.4062 7.4062 8.0885 8.0885 9.1010 9.1010 9.5194 9.5194 9.5662 9.5662 9.6545 9.6545 9.7206 9.7206 11.0327 11.0327 11.2445 11.2445 11.4086 11.4086 12.1446 12.1446 13.3194 13.3194 13.8883 13.8883 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 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 0.4286-0.0000 ( 4832 PWs) bands (ev): -30.8147 -30.8147 -30.8090 -30.8090 -14.8506 -14.8506 -14.6716 -14.6716 -12.0489 -12.0489 -12.0128 -12.0128 -11.7290 -11.7290 -11.7097 -11.7097 -11.5511 -11.5511 -11.4438 -11.4438 -1.4708 -1.4708 -1.1417 -1.1417 3.4532 3.4532 3.6271 3.6271 3.7429 3.7429 3.7728 3.7728 4.0885 4.0885 4.1283 4.1283 5.1563 5.1563 5.2428 5.2428 6.6423 6.6423 6.8547 6.8547 6.9586 6.9586 7.1691 7.1691 8.5577 8.5577 9.0270 9.0270 9.1306 9.1306 9.2687 9.2687 9.4042 9.4042 9.4193 9.4193 10.9371 10.9371 11.2560 11.2560 11.4742 11.4742 11.7681 11.7681 13.3474 13.3474 13.8638 13.8638 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 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 0.4286 0.1532 ( 4840 PWs) bands (ev): -30.8147 -30.8147 -30.8090 -30.8090 -14.8506 -14.8506 -14.6716 -14.6716 -12.0486 -12.0486 -12.0126 -12.0126 -11.7285 -11.7285 -11.7095 -11.7095 -11.5520 -11.5520 -11.4442 -11.4442 -1.4709 -1.4709 -1.1400 -1.1400 3.4846 3.4846 3.6634 3.6634 3.7483 3.7483 3.7732 3.7732 4.0390 4.0390 4.1229 4.1229 5.0939 5.0939 5.1585 5.1585 6.7506 6.7506 6.8987 6.8987 6.9611 6.9611 7.1739 7.1739 8.5553 8.5553 9.0220 9.0220 9.1267 9.1267 9.2600 9.2600 9.3837 9.3837 9.3930 9.3930 11.0537 11.0537 11.3510 11.3510 11.4997 11.4997 11.7920 11.7920 13.3331 13.3331 13.9419 13.9419 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 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 0.1429-0.0000 ( 4847 PWs) bands (ev): -30.8283 -30.8283 -30.8076 -30.8076 -15.0197 -15.0197 -14.3349 -14.3349 -12.0954 -12.0954 -11.9981 -11.9981 -11.7345 -11.7345 -11.7071 -11.7071 -11.6771 -11.6771 -11.3603 -11.3603 -2.1646 -2.1646 -1.1346 -1.1346 3.1258 3.1258 3.3732 3.3732 3.5151 3.5151 3.8171 3.8171 4.3582 4.3582 4.8876 4.8876 5.5243 5.5243 6.1324 6.1324 6.2426 6.2426 6.6789 6.6789 6.7567 6.7567 7.5230 7.5230 7.8496 7.8496 9.2968 9.2968 9.3949 9.3949 9.5525 9.5525 9.9046 9.9046 9.9841 9.9841 11.0468 11.0468 11.2754 11.2754 11.4479 11.4479 11.9042 11.9042 13.4335 13.4335 13.8058 13.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 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 0.1429 0.1532 ( 4834 PWs) bands (ev): -30.8283 -30.8283 -30.8076 -30.8076 -15.0197 -15.0197 -14.3348 -14.3348 -12.0957 -12.0957 -11.9980 -11.9980 -11.7345 -11.7345 -11.7075 -11.7075 -11.6773 -11.6773 -11.3593 -11.3593 -2.1790 -2.1790 -1.1056 -1.1056 3.1021 3.1021 3.3055 3.3055 3.5153 3.5153 3.8134 3.8134 4.3929 4.3929 4.8875 4.8875 5.6289 5.6289 5.9320 5.9320 6.3953 6.3953 6.6495 6.6495 6.8075 6.8075 7.5276 7.5276 7.8495 7.8495 9.3172 9.3172 9.4091 9.4091 9.6002 9.6002 9.9042 9.9042 9.9827 9.9827 11.0470 11.0470 11.1337 11.1337 11.2707 11.2707 12.1009 12.1009 13.6187 13.6187 13.7300 13.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 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 0.2857-0.0000 ( 4849 PWs) bands (ev): -30.8207 -30.8207 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9888 -11.9888 -11.7493 -11.7493 -11.7088 -11.7088 -11.6164 -11.6164 -11.3638 -11.3638 -1.8158 -1.8158 -1.0334 -1.0334 3.1296 3.1296 3.4790 3.4790 3.7953 3.7953 3.8492 3.8492 3.9902 3.9902 4.8096 4.8096 5.4122 5.4122 5.7700 5.7700 6.2971 6.2971 6.5389 6.5389 6.7556 6.7556 7.4003 7.4003 8.0833 8.0833 8.9316 8.9316 9.3001 9.3001 9.4363 9.4363 9.6781 9.6781 9.7335 9.7335 10.8550 10.8550 10.9854 10.9854 11.4587 11.4587 11.6992 11.6992 13.3574 13.3574 13.9148 13.9148 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 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 0.2857 0.1532 ( 4840 PWs) bands (ev): -30.8206 -30.8206 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9887 -11.9887 -11.7489 -11.7489 -11.7093 -11.7093 -11.6165 -11.6165 -11.3635 -11.3635 -1.8197 -1.8197 -1.0246 -1.0246 3.1103 3.1103 3.4817 3.4817 3.8013 3.8013 3.8508 3.8508 3.9863 3.9863 4.8100 4.8100 5.3928 5.3928 5.6752 5.6752 6.4437 6.4437 6.5565 6.5565 6.7284 6.7284 7.3990 7.3990 8.0824 8.0824 8.9439 8.9439 9.3067 9.3067 9.4493 9.4493 9.6763 9.6763 9.7298 9.7298 10.8095 10.8095 10.9779 10.9779 11.4440 11.4440 11.8238 11.8238 13.2759 13.2759 13.9899 13.9899 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 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 0.4286-0.0000 ( 4852 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0759 -12.0759 -12.0029 -12.0029 -11.7450 -11.7450 -11.7220 -11.7220 -11.5291 -11.5291 -11.4123 -11.4123 -1.3785 -1.3785 -1.0733 -1.0733 3.2819 3.2819 3.5604 3.5604 3.5962 3.5962 3.7592 3.7592 4.2150 4.2150 4.5634 4.5634 5.0978 5.0978 5.2010 5.2010 6.6884 6.6884 6.7738 6.7738 6.9173 6.9173 7.2161 7.2161 8.4217 8.4217 8.6627 8.6627 9.1799 9.1799 9.2450 9.2450 9.4107 9.4107 9.4929 9.4929 10.6420 10.6420 10.7257 10.7257 11.5435 11.5435 11.5920 11.5920 13.5248 13.5248 13.8782 13.8782 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 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 0.4286 0.1532 ( 4840 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0758 -12.0758 -12.0027 -12.0027 -11.7446 -11.7446 -11.7219 -11.7219 -11.5295 -11.5295 -11.4126 -11.4126 -1.3764 -1.3764 -1.0729 -1.0729 3.2522 3.2522 3.5445 3.5445 3.6442 3.6442 3.7619 3.7619 4.2146 4.2146 4.5600 4.5600 5.0903 5.0903 5.1657 5.1657 6.7097 6.7097 6.7862 6.7862 6.9238 6.9238 7.2210 7.2210 8.4217 8.4217 8.6700 8.6700 9.1711 9.1711 9.2371 9.2371 9.4105 9.4105 9.4885 9.4885 10.6456 10.6456 10.7139 10.7139 11.5877 11.5877 11.6649 11.6649 13.5552 13.5552 13.9944 13.9944 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 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 0.2857-0.0000 ( 4852 PWs) bands (ev): -30.8140 -30.8140 -30.8041 -30.8041 -14.9314 -14.9314 -14.6201 -14.6201 -12.1090 -12.1090 -11.9929 -11.9929 -11.7651 -11.7651 -11.7274 -11.7274 -11.5434 -11.5434 -11.3544 -11.3544 -1.5102 -1.5102 -0.9222 -0.9222 2.9706 2.9706 3.5357 3.5357 3.6478 3.6478 3.8799 3.8799 4.2372 4.2372 4.9540 4.9540 5.1503 5.1503 5.4863 5.4863 6.3810 6.3810 6.6295 6.6295 6.7403 6.7403 7.4105 7.4105 8.1276 8.1276 8.6176 8.6176 8.8977 8.8977 9.1544 9.1544 9.5964 9.5964 9.7810 9.7810 10.4586 10.4586 10.8247 10.8247 11.1389 11.1389 11.4559 11.4559 13.5239 13.5239 13.8394 13.8395 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 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 0.2857 0.1532 ( 4853 PWs) bands (ev): -30.8140 -30.8140 -30.8041 -30.8041 -14.9314 -14.9314 -14.6201 -14.6201 -12.1092 -12.1092 -11.9929 -11.9929 -11.7647 -11.7647 -11.7279 -11.7279 -11.5432 -11.5432 -11.3544 -11.3544 -1.5061 -1.5061 -0.9241 -0.9241 2.9433 2.9433 3.5395 3.5395 3.6523 3.6523 3.8700 3.8700 4.2404 4.2404 4.9402 4.9402 5.2011 5.2011 5.5442 5.5442 6.2707 6.2707 6.6870 6.6870 6.7167 6.7167 7.3918 7.3918 8.1276 8.1276 8.6267 8.6267 8.9099 8.9099 9.1796 9.1796 9.5962 9.5962 9.7809 9.7809 10.4059 10.4059 10.7653 10.7653 11.1491 11.1491 11.5357 11.5357 13.5267 13.5267 14.1299 14.1300 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 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 0.4286-0.0000 ( 4859 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0969 -12.0969 -12.0113 -12.0113 -11.7599 -11.7599 -11.7430 -11.7430 -11.4767 -11.4767 -11.3801 -11.3801 -1.1445 -1.1445 -0.9173 -0.9173 2.9906 2.9906 3.1947 3.1947 3.7804 3.7804 3.8712 3.8712 4.6107 4.6107 4.8705 4.8705 4.9029 4.9029 5.0075 5.0075 6.5925 6.5925 6.7268 6.7268 7.0823 7.0823 7.3597 7.3597 8.2279 8.2279 8.3462 8.3462 8.7489 8.7489 8.8675 8.8675 9.5101 9.5101 9.7192 9.7192 10.1877 10.1877 10.2398 10.2398 11.2555 11.2555 11.3620 11.3620 13.7613 13.7613 13.8523 13.8523 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 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 0.4286 0.1532 ( 4845 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0970 -12.0970 -12.0113 -12.0113 -11.7596 -11.7596 -11.7431 -11.7431 -11.4765 -11.4765 -11.3801 -11.3801 -1.1386 -1.1386 -0.9192 -0.9192 2.9553 2.9553 3.1764 3.1764 3.7907 3.7907 3.8669 3.8669 4.6149 4.6149 4.8628 4.8628 4.9669 4.9669 5.0600 5.0600 6.5438 6.5438 6.6863 6.6863 7.0873 7.0873 7.3500 7.3500 8.2304 8.2304 8.3474 8.3474 8.7554 8.7554 8.8824 8.8824 9.5082 9.5082 9.7153 9.7153 10.1646 10.1646 10.2082 10.2082 11.2611 11.2611 11.3774 11.3774 13.9447 13.9447 14.1261 14.1261 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4860 PWs) bands (ev): -30.8026 -30.8026 -30.8013 -30.8013 -14.8580 -14.8580 -14.8193 -14.8193 -12.0857 -12.0857 -12.0374 -12.0374 -11.7603 -11.7603 -11.7523 -11.7523 -11.4307 -11.4307 -11.3849 -11.3849 -0.9002 -0.9002 -0.8133 -0.8133 2.8759 2.8759 2.9498 2.9498 3.9242 3.9242 3.9546 3.9546 4.6712 4.6712 4.7016 4.7016 4.9140 4.9140 4.9992 4.9992 6.6436 6.6436 6.7115 6.7115 7.3906 7.3906 7.4909 7.4909 8.1377 8.1377 8.1977 8.1977 8.4268 8.4268 8.5207 8.5207 9.4617 9.4617 9.6716 9.6716 9.8563 9.8563 9.9415 9.9415 11.1526 11.1526 11.2020 11.2020 13.9565 13.9565 13.9719 13.9719 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1532 ( 4884 PWs) bands (ev): -30.8026 -30.8026 -30.8013 -30.8013 -14.8580 -14.8580 -14.8193 -14.8193 -12.0860 -12.0860 -12.0376 -12.0376 -11.7604 -11.7604 -11.7525 -11.7525 -11.4304 -11.4304 -11.3847 -11.3847 -0.8954 -0.8954 -0.8138 -0.8138 2.8530 2.8530 2.9407 2.9407 3.9085 3.9085 3.9347 3.9347 4.7348 4.7348 4.7451 4.7451 4.9048 4.9048 5.0088 5.0088 6.6086 6.6086 6.6744 6.6744 7.4026 7.4026 7.5110 7.5110 8.1325 8.1325 8.1771 8.1771 8.4351 8.4351 8.5305 8.5305 9.4594 9.4594 9.6587 9.6587 9.8565 9.8565 9.9369 9.9369 11.1578 11.1578 11.2047 11.2047 14.1529 14.1529 14.2057 14.2057 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1532 ( 4838 PWs) bands (ev): -30.8314 -30.8314 -30.8085 -30.8085 -15.0373 -15.0373 -14.2666 -14.2666 -12.0820 -12.0820 -12.0163 -12.0163 -11.7312 -11.7312 -11.7107 -11.7107 -11.6855 -11.6855 -11.3700 -11.3700 -2.3129 -2.3129 -1.1522 -1.1522 3.1366 3.1366 3.2777 3.2777 3.3134 3.3134 3.8001 3.8001 4.7087 4.7087 4.7603 4.7603 5.5863 5.5863 5.9019 5.9019 6.4403 6.4403 6.6525 6.6525 7.1905 7.1905 7.5912 7.5912 7.7815 7.7815 9.2687 9.2687 9.6241 9.6241 9.7695 9.7695 10.0303 10.0303 10.0869 10.0869 10.9015 10.9015 11.0246 11.0246 11.5837 11.5837 12.4968 12.4968 13.2569 13.2569 13.7862 13.7862 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 0.7196 0.7196 0.0384 0.0384 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 = 0.0000-0.2857 0.1532 ( 4838 PWs) bands (ev): -30.8234 -30.8234 -30.8075 -30.8075 -14.9713 -14.9713 -14.4562 -14.4562 -12.0771 -12.0771 -11.9961 -11.9961 -11.7322 -11.7322 -11.6923 -11.6923 -11.6601 -11.6601 -11.3792 -11.3792 -1.9387 -1.9387 -1.0754 -1.0754 3.2827 3.2827 3.4687 3.4687 3.5343 3.5343 3.7774 3.7774 4.4143 4.4143 4.4828 4.4828 5.4165 5.4165 5.5840 5.5840 6.4292 6.4292 6.7563 6.7563 6.8191 6.8191 7.4062 7.4062 8.0885 8.0885 9.1010 9.1010 9.5194 9.5194 9.5662 9.5662 9.6545 9.6545 9.7206 9.7206 11.0327 11.0327 11.2445 11.2445 11.4086 11.4086 12.1446 12.1446 13.3194 13.3194 13.8883 13.8883 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 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 = 0.0000-0.4286 0.1532 ( 4840 PWs) bands (ev): -30.8147 -30.8147 -30.8090 -30.8090 -14.8506 -14.8506 -14.6716 -14.6716 -12.0486 -12.0486 -12.0126 -12.0126 -11.7285 -11.7285 -11.7095 -11.7095 -11.5520 -11.5520 -11.4442 -11.4442 -1.4709 -1.4709 -1.1400 -1.1400 3.4846 3.4846 3.6634 3.6634 3.7483 3.7483 3.7732 3.7732 4.0390 4.0390 4.1229 4.1229 5.0939 5.0939 5.1585 5.1585 6.7506 6.7506 6.8987 6.8987 6.9611 6.9611 7.1739 7.1739 8.5553 8.5553 9.0220 9.0220 9.1267 9.1267 9.2600 9.2600 9.3837 9.3837 9.3930 9.3930 11.0537 11.0537 11.3510 11.3510 11.4997 11.4997 11.7920 11.7920 13.3331 13.3331 13.9419 13.9419 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 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 = 0.1429-0.1429-0.0000 ( 4847 PWs) bands (ev): -30.8283 -30.8283 -30.8076 -30.8076 -15.0197 -15.0197 -14.3349 -14.3349 -12.0954 -12.0954 -11.9981 -11.9981 -11.7345 -11.7345 -11.7071 -11.7071 -11.6771 -11.6771 -11.3603 -11.3603 -2.1646 -2.1646 -1.1346 -1.1346 3.1258 3.1258 3.3732 3.3732 3.5151 3.5151 3.8171 3.8171 4.3582 4.3582 4.8876 4.8876 5.5243 5.5243 6.1324 6.1324 6.2426 6.2426 6.6789 6.6789 6.7567 6.7567 7.5230 7.5230 7.8496 7.8496 9.2968 9.2968 9.3949 9.3949 9.5525 9.5525 9.9046 9.9046 9.9841 9.9841 11.0468 11.0468 11.2754 11.2754 11.4479 11.4479 11.9042 11.9042 13.4335 13.4335 13.8058 13.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 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 = 0.1429-0.1429 0.1532 ( 4834 PWs) bands (ev): -30.8283 -30.8283 -30.8076 -30.8076 -15.0197 -15.0197 -14.3348 -14.3348 -12.0957 -12.0957 -11.9980 -11.9980 -11.7345 -11.7345 -11.7075 -11.7075 -11.6773 -11.6773 -11.3593 -11.3593 -2.1790 -2.1790 -1.1056 -1.1056 3.1021 3.1021 3.3055 3.3055 3.5153 3.5153 3.8134 3.8134 4.3929 4.3929 4.8875 4.8875 5.6289 5.6289 5.9320 5.9320 6.3953 6.3953 6.6495 6.6495 6.8075 6.8075 7.5276 7.5276 7.8495 7.8495 9.3172 9.3172 9.4091 9.4091 9.6002 9.6002 9.9042 9.9042 9.9827 9.9827 11.0470 11.0470 11.1337 11.1337 11.2707 11.2707 12.1009 12.1009 13.6187 13.6187 13.7300 13.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 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 0.1429 0.1532 ( 4834 PWs) bands (ev): -30.8283 -30.8283 -30.8076 -30.8076 -15.0197 -15.0197 -14.3348 -14.3348 -12.0957 -12.0957 -11.9980 -11.9980 -11.7345 -11.7345 -11.7075 -11.7075 -11.6773 -11.6773 -11.3593 -11.3593 -2.1790 -2.1790 -1.1056 -1.1056 3.1021 3.1021 3.3055 3.3055 3.5153 3.5153 3.8134 3.8134 4.3929 4.3929 4.8875 4.8875 5.6289 5.6289 5.9320 5.9320 6.3953 6.3953 6.6495 6.6495 6.8075 6.8075 7.5276 7.5276 7.8495 7.8495 9.3172 9.3172 9.4091 9.4091 9.6002 9.6002 9.9042 9.9042 9.9827 9.9827 11.0470 11.0470 11.1337 11.1337 11.2707 11.2707 12.1009 12.1009 13.6187 13.6187 13.7300 13.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 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 = 0.2857-0.1429-0.0000 ( 4849 PWs) bands (ev): -30.8207 -30.8207 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9888 -11.9888 -11.7493 -11.7493 -11.7088 -11.7088 -11.6164 -11.6164 -11.3638 -11.3638 -1.8158 -1.8158 -1.0334 -1.0334 3.1296 3.1296 3.4790 3.4790 3.7953 3.7953 3.8492 3.8492 3.9902 3.9902 4.8096 4.8096 5.4122 5.4122 5.7700 5.7700 6.2971 6.2971 6.5389 6.5389 6.7556 6.7556 7.4003 7.4003 8.0833 8.0833 8.9316 8.9316 9.3001 9.3001 9.4363 9.4363 9.6781 9.6781 9.7335 9.7335 10.8550 10.8550 10.9854 10.9854 11.4587 11.4587 11.6992 11.6992 13.3574 13.3574 13.9148 13.9148 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 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 =-0.1429-0.2857 0.1532 ( 4840 PWs) bands (ev): -30.8206 -30.8206 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9887 -11.9887 -11.7489 -11.7489 -11.7093 -11.7093 -11.6165 -11.6165 -11.3635 -11.3635 -1.8197 -1.8197 -1.0246 -1.0246 3.1103 3.1103 3.4817 3.4817 3.8013 3.8013 3.8508 3.8508 3.9863 3.9863 4.8100 4.8100 5.3928 5.3928 5.6752 5.6752 6.4437 6.4437 6.5565 6.5565 6.7284 6.7284 7.3990 7.3990 8.0824 8.0824 8.9439 8.9439 9.3067 9.3067 9.4493 9.4493 9.6763 9.6763 9.7298 9.7298 10.8095 10.8095 10.9779 10.9779 11.4440 11.4440 11.8238 11.8238 13.2759 13.2759 13.9899 13.9899 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 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 = 0.2857-0.1429 0.1532 ( 4840 PWs) bands (ev): -30.8206 -30.8206 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9887 -11.9887 -11.7489 -11.7489 -11.7093 -11.7093 -11.6165 -11.6165 -11.3635 -11.3635 -1.8197 -1.8197 -1.0246 -1.0246 3.1103 3.1103 3.4817 3.4817 3.8013 3.8013 3.8508 3.8508 3.9863 3.9863 4.8100 4.8100 5.3928 5.3928 5.6752 5.6752 6.4437 6.4437 6.5565 6.5565 6.7284 6.7284 7.3990 7.3990 8.0824 8.0824 8.9439 8.9439 9.3067 9.3067 9.4493 9.4493 9.6763 9.6763 9.7298 9.7298 10.8095 10.8095 10.9779 10.9779 11.4440 11.4440 11.8238 11.8238 13.2759 13.2759 13.9899 13.9899 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 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 0.1429 0.1532 ( 4840 PWs) bands (ev): -30.8206 -30.8206 -30.8063 -30.8063 -14.9626 -14.9626 -14.5029 -14.5029 -12.0962 -12.0962 -11.9887 -11.9887 -11.7489 -11.7489 -11.7093 -11.7093 -11.6165 -11.6165 -11.3635 -11.3635 -1.8197 -1.8197 -1.0246 -1.0246 3.1103 3.1103 3.4817 3.4817 3.8013 3.8013 3.8508 3.8508 3.9863 3.9863 4.8100 4.8100 5.3928 5.3928 5.6752 5.6752 6.4437 6.4437 6.5565 6.5565 6.7284 6.7284 7.3990 7.3990 8.0824 8.0824 8.9439 8.9439 9.3067 9.3067 9.4493 9.4493 9.6763 9.6763 9.7298 9.7298 10.8095 10.8095 10.9779 10.9779 11.4440 11.4440 11.8238 11.8238 13.2759 13.2759 13.9899 13.9900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 4852 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0759 -12.0759 -12.0029 -12.0029 -11.7450 -11.7450 -11.7220 -11.7220 -11.5291 -11.5291 -11.4123 -11.4123 -1.3785 -1.3785 -1.0733 -1.0733 3.2819 3.2819 3.5604 3.5604 3.5962 3.5962 3.7592 3.7592 4.2150 4.2150 4.5634 4.5634 5.0978 5.0978 5.2010 5.2010 6.6884 6.6884 6.7738 6.7738 6.9173 6.9173 7.2161 7.2161 8.4217 8.4217 8.6627 8.6627 9.1799 9.1799 9.2450 9.2450 9.4107 9.4107 9.4929 9.4929 10.6420 10.6420 10.7257 10.7257 11.5435 11.5435 11.5920 11.5920 13.5248 13.5248 13.8782 13.8782 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 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 =-0.1429-0.4286 0.1532 ( 4840 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0758 -12.0758 -12.0027 -12.0027 -11.7446 -11.7446 -11.7219 -11.7219 -11.5295 -11.5295 -11.4126 -11.4126 -1.3764 -1.3764 -1.0729 -1.0729 3.2522 3.2522 3.5445 3.5445 3.6442 3.6442 3.7619 3.7619 4.2146 4.2146 4.5600 4.5600 5.0903 5.0903 5.1657 5.1657 6.7097 6.7097 6.7862 6.7862 6.9238 6.9238 7.2210 7.2210 8.4217 8.4217 8.6700 8.6700 9.1711 9.1711 9.2371 9.2371 9.4105 9.4105 9.4885 9.4885 10.6456 10.6456 10.7139 10.7139 11.5877 11.5877 11.6649 11.6649 13.5552 13.5552 13.9944 13.9944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1532 ( 4840 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0758 -12.0758 -12.0027 -12.0027 -11.7446 -11.7446 -11.7219 -11.7219 -11.5295 -11.5295 -11.4126 -11.4126 -1.3764 -1.3764 -1.0729 -1.0729 3.2522 3.2522 3.5445 3.5445 3.6442 3.6442 3.7619 3.7619 4.2146 4.2146 4.5600 4.5600 5.0903 5.0903 5.1657 5.1657 6.7097 6.7097 6.7862 6.7862 6.9238 6.9238 7.2210 7.2210 8.4217 8.4217 8.6700 8.6700 9.1711 9.1711 9.2371 9.2371 9.4105 9.4105 9.4885 9.4885 10.6456 10.6456 10.7139 10.7139 11.5877 11.5877 11.6649 11.6649 13.5552 13.5552 13.9944 13.9944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1532 ( 4840 PWs) bands (ev): -30.8124 -30.8124 -30.8073 -30.8073 -14.8562 -14.8562 -14.6958 -14.6958 -12.0758 -12.0758 -12.0027 -12.0027 -11.7446 -11.7446 -11.7219 -11.7219 -11.5295 -11.5295 -11.4126 -11.4126 -1.3764 -1.3764 -1.0729 -1.0729 3.2522 3.2522 3.5445 3.5445 3.6442 3.6442 3.7619 3.7619 4.2146 4.2146 4.5600 4.5600 5.0903 5.0903 5.1657 5.1657 6.7097 6.7097 6.7862 6.7862 6.9238 6.9238 7.2210 7.2210 8.4217 8.4217 8.6700 8.6700 9.1711 9.1711 9.2371 9.2371 9.4105 9.4105 9.4885 9.4885 10.6456 10.6456 10.7139 10.7139 11.5877 11.5877 11.6649 11.6649 13.5552 13.5552 13.9944 13.9944 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 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 = 0.2857-0.2857-0.0000 ( 4852 PWs) bands (ev): -30.8140 -30.8140 -30.8041 -30.8041 -14.9314 -14.9314 -14.6201 -14.6201 -12.1090 -12.1090 -11.9929 -11.9929 -11.7651 -11.7651 -11.7274 -11.7274 -11.5434 -11.5434 -11.3544 -11.3544 -1.5102 -1.5102 -0.9222 -0.9222 2.9706 2.9706 3.5357 3.5357 3.6478 3.6478 3.8799 3.8799 4.2372 4.2372 4.9540 4.9540 5.1503 5.1503 5.4863 5.4863 6.3810 6.3810 6.6295 6.6295 6.7403 6.7403 7.4105 7.4105 8.1276 8.1276 8.6176 8.6176 8.8977 8.8977 9.1544 9.1544 9.5964 9.5964 9.7810 9.7810 10.4586 10.4586 10.8247 10.8247 11.1389 11.1389 11.4559 11.4559 13.5239 13.5239 13.8394 13.8395 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 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 = 0.2857-0.2857 0.1532 ( 4853 PWs) bands (ev): -30.8140 -30.8140 -30.8041 -30.8041 -14.9314 -14.9314 -14.6201 -14.6201 -12.1092 -12.1092 -11.9929 -11.9929 -11.7647 -11.7647 -11.7279 -11.7279 -11.5432 -11.5432 -11.3544 -11.3544 -1.5061 -1.5061 -0.9241 -0.9241 2.9433 2.9433 3.5395 3.5395 3.6523 3.6523 3.8700 3.8700 4.2404 4.2404 4.9402 4.9402 5.2011 5.2011 5.5442 5.5442 6.2707 6.2707 6.6870 6.6870 6.7167 6.7167 7.3918 7.3918 8.1276 8.1276 8.6267 8.6267 8.9099 8.9099 9.1796 9.1796 9.5962 9.5962 9.7809 9.7809 10.4059 10.4059 10.7653 10.7653 11.1491 11.1491 11.5357 11.5357 13.5267 13.5267 14.1299 14.1300 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 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 0.2857 0.1532 ( 4853 PWs) bands (ev): -30.8140 -30.8140 -30.8041 -30.8041 -14.9314 -14.9314 -14.6201 -14.6201 -12.1092 -12.1092 -11.9929 -11.9929 -11.7647 -11.7647 -11.7279 -11.7279 -11.5432 -11.5432 -11.3544 -11.3544 -1.5061 -1.5061 -0.9241 -0.9241 2.9433 2.9433 3.5395 3.5395 3.6523 3.6523 3.8700 3.8700 4.2404 4.2404 4.9402 4.9402 5.2011 5.2011 5.5442 5.5442 6.2707 6.2707 6.6870 6.6870 6.7167 6.7167 7.3918 7.3918 8.1276 8.1276 8.6267 8.6267 8.9099 8.9099 9.1796 9.1796 9.5962 9.5962 9.7809 9.7809 10.4059 10.4059 10.7653 10.7653 11.1491 11.1491 11.5357 11.5357 13.5267 13.5267 14.1299 14.1300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 4859 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0969 -12.0969 -12.0113 -12.0113 -11.7599 -11.7599 -11.7430 -11.7430 -11.4767 -11.4767 -11.3801 -11.3801 -1.1445 -1.1445 -0.9173 -0.9173 2.9906 2.9906 3.1947 3.1947 3.7804 3.7804 3.8712 3.8712 4.6107 4.6107 4.8705 4.8705 4.9029 4.9029 5.0075 5.0075 6.5925 6.5925 6.7268 6.7268 7.0823 7.0823 7.3597 7.3597 8.2279 8.2279 8.3462 8.3462 8.7489 8.7489 8.8675 8.8675 9.5101 9.5101 9.7192 9.7192 10.1877 10.1877 10.2398 10.2398 11.2555 11.2555 11.3620 11.3620 13.7613 13.7613 13.8523 13.8523 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 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 =-0.2857-0.4286 0.1532 ( 4845 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0970 -12.0970 -12.0113 -12.0113 -11.7596 -11.7596 -11.7431 -11.7431 -11.4765 -11.4765 -11.3801 -11.3801 -1.1386 -1.1386 -0.9192 -0.9192 2.9553 2.9553 3.1764 3.1764 3.7907 3.7907 3.8669 3.8669 4.6149 4.6149 4.8628 4.8628 4.9669 4.9669 5.0600 5.0600 6.5438 6.5438 6.6863 6.6863 7.0873 7.0873 7.3500 7.3500 8.2304 8.2304 8.3474 8.3474 8.7554 8.7554 8.8824 8.8824 9.5082 9.5082 9.7153 9.7153 10.1646 10.1646 10.2082 10.2082 11.2611 11.2611 11.3774 11.3774 13.9447 13.9447 14.1261 14.1261 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1532 ( 4845 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0970 -12.0970 -12.0113 -12.0113 -11.7596 -11.7596 -11.7431 -11.7431 -11.4765 -11.4765 -11.3801 -11.3801 -1.1386 -1.1386 -0.9192 -0.9192 2.9553 2.9553 3.1764 3.1764 3.7907 3.7907 3.8669 3.8669 4.6149 4.6149 4.8628 4.8628 4.9669 4.9669 5.0600 5.0600 6.5438 6.5438 6.6863 6.6863 7.0873 7.0873 7.3500 7.3500 8.2304 8.2304 8.3474 8.3474 8.7554 8.7554 8.8824 8.8824 9.5082 9.5082 9.7153 9.7153 10.1646 10.1646 10.2082 10.2082 11.2611 11.2611 11.3774 11.3774 13.9447 13.9447 14.1261 14.1261 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1532 ( 4845 PWs) bands (ev): -30.8072 -30.8072 -30.8037 -30.8037 -14.8651 -14.8651 -14.7556 -14.7556 -12.0970 -12.0970 -12.0113 -12.0113 -11.7596 -11.7596 -11.7431 -11.7431 -11.4765 -11.4765 -11.3801 -11.3801 -1.1386 -1.1386 -0.9192 -0.9192 2.9553 2.9553 3.1764 3.1764 3.7907 3.7907 3.8669 3.8669 4.6149 4.6149 4.8628 4.8628 4.9669 4.9669 5.0600 5.0600 6.5438 6.5438 6.6863 6.6863 7.0873 7.0873 7.3500 7.3500 8.2304 8.2304 8.3474 8.3474 8.7554 8.7554 8.8824 8.8824 9.5082 9.5082 9.7153 9.7153 10.1646 10.1646 10.2082 10.2082 11.2611 11.2611 11.3774 11.3774 13.9447 13.9447 14.1261 14.1261 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.0000 ( 4860 PWs) bands (ev): -30.8026 -30.8026 -30.8013 -30.8013 -14.8580 -14.8580 -14.8193 -14.8193 -12.0857 -12.0857 -12.0374 -12.0374 -11.7603 -11.7603 -11.7523 -11.7523 -11.4307 -11.4307 -11.3849 -11.3849 -0.9002 -0.9002 -0.8133 -0.8133 2.8759 2.8759 2.9498 2.9498 3.9242 3.9242 3.9546 3.9546 4.6712 4.6712 4.7016 4.7016 4.9140 4.9140 4.9992 4.9992 6.6436 6.6436 6.7115 6.7115 7.3906 7.3906 7.4909 7.4909 8.1377 8.1377 8.1977 8.1977 8.4268 8.4268 8.5207 8.5207 9.4617 9.4617 9.6716 9.6716 9.8563 9.8563 9.9415 9.9415 11.1526 11.1526 11.2020 11.2020 13.9565 13.9565 13.9719 13.9719 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1532 ( 4884 PWs) bands (ev): -30.8026 -30.8026 -30.8013 -30.8013 -14.8580 -14.8580 -14.8193 -14.8193 -12.0860 -12.0860 -12.0376 -12.0376 -11.7604 -11.7604 -11.7525 -11.7525 -11.4304 -11.4304 -11.3847 -11.3847 -0.8954 -0.8954 -0.8138 -0.8138 2.8530 2.8530 2.9407 2.9407 3.9085 3.9085 3.9347 3.9347 4.7348 4.7348 4.7451 4.7451 4.9048 4.9048 5.0088 5.0088 6.6086 6.6086 6.6744 6.6744 7.4026 7.4026 7.5110 7.5110 8.1325 8.1325 8.1771 8.1771 8.4351 8.4351 8.5305 8.5305 9.4594 9.4594 9.6587 9.6587 9.8565 9.8565 9.9369 9.9369 11.1578 11.1578 11.2047 11.2047 14.1529 14.1529 14.2057 14.2057 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1532 ( 4884 PWs) bands (ev): -30.8026 -30.8026 -30.8013 -30.8013 -14.8580 -14.8580 -14.8193 -14.8193 -12.0860 -12.0860 -12.0376 -12.0376 -11.7604 -11.7604 -11.7525 -11.7525 -11.4304 -11.4304 -11.3847 -11.3847 -0.8954 -0.8954 -0.8138 -0.8138 2.8530 2.8530 2.9407 2.9407 3.9085 3.9085 3.9347 3.9347 4.7348 4.7348 4.7451 4.7451 4.9048 4.9048 5.0088 5.0088 6.6086 6.6086 6.6744 6.6744 7.4026 7.4026 7.5110 7.5110 8.1325 8.1325 8.1771 8.1771 8.4351 8.4351 8.5305 8.5305 9.4594 9.4594 9.6587 9.6587 9.8565 9.8565 9.9369 9.9369 11.1578 11.1578 11.2047 11.2047 14.1529 14.1529 14.2057 14.2057 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0431 ev ! total energy = -411.68821515 Ry Harris-Foulkes estimate = -411.68821515 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.84280038 Ry hartree contribution = 92.26788636 Ry xc contribution = -128.71967740 Ry ewald contribution = -275.39348935 Ry smearing contrib. (-TS) = -0.00013438 Ry convergence has been achieved in 15 iterations Writing output data file CaFeAsF.save init_run : 2.73s CPU 2.83s WALL ( 1 calls) electrons : 122.78s CPU 124.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.42s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 107.42s CPU 109.05s WALL ( 15 calls) sum_band : 13.84s CPU 14.03s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 1.42s CPU 1.45s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 1364 calls) cegterg : 102.84s CPU 104.31s WALL ( 660 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.23s WALL ( 660 calls) addusdens : 1.02s CPU 1.02s WALL ( 15 calls) Called by *egterg: h_psi : 51.53s CPU 52.51s WALL ( 3372 calls) s_psi : 9.12s CPU 9.12s WALL ( 3372 calls) g_psi : 0.12s CPU 0.16s WALL ( 2668 calls) cdiaghg : 31.54s CPU 31.77s WALL ( 3328 calls) cegterg:over : 4.38s CPU 4.39s WALL ( 2668 calls) cegterg:upda : 3.55s CPU 3.58s WALL ( 2668 calls) cegterg:last : 1.46s CPU 1.52s WALL ( 744 calls) cdiaghg:chol : 1.81s CPU 1.84s WALL ( 3328 calls) cdiaghg:inve : 1.32s CPU 1.26s WALL ( 3328 calls) cdiaghg:para : 1.98s CPU 2.16s WALL ( 6656 calls) Called by h_psi: h_psi:vloc : 40.05s CPU 41.02s WALL ( 3372 calls) h_psi:vnl : 11.30s CPU 11.26s WALL ( 3372 calls) add_vuspsi : 5.80s CPU 5.85s WALL ( 3372 calls) General routines calbec : 7.20s CPU 7.14s WALL ( 4032 calls) fft : 0.14s CPU 0.14s WALL ( 480 calls) ffts : 0.03s CPU 0.02s WALL ( 124 calls) fftw : 43.56s CPU 44.53s WALL ( 653892 calls) interpolate : 0.07s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 17.96s CPU 18.09s WALL ( 654496 calls) PWSCF : 2m10.67s CPU 2m14.40s WALL This run was terminated on: 20:36: 0 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=