Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:25:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 64 64 18 2750 2730 404 Max 65 65 19 2754 2746 410 Sum 2319 2305 649 99075 98569 14687 bravais-lattice index = 14 lattice parameter (alat) = 8.0720 a.u. unit-cell volume = 1020.6664 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.071965 celldm(2)= 1.392719 celldm(3)= 1.393422 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 1.392719 0.000000 ) a(3) = ( 0.000000 0.000000 1.393422 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.718020 -0.000000 ) b(3) = ( 0.000000 0.000000 0.717658 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) Mn 15.00 54.93800 Mn( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6963596 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967108 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6963596 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967108 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6963596 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967108 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6963596 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967108 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1794145), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3588290), wk = 0.0104167 k( 4) = ( 0.0000000 0.1795050 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1795050 0.1794145), wk = 0.0416667 k( 6) = ( 0.0000000 0.1795050 -0.3588290), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3590099 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3590099 0.1794145), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3590099 -0.3588290), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1794145), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3588290), wk = 0.0208333 k( 13) = ( 0.1666667 0.1795050 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1795050 0.1794145), wk = 0.0833333 k( 15) = ( 0.1666667 0.1795050 -0.3588290), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3590099 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3590099 0.1794145), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3590099 -0.3588290), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1794145), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3588290), wk = 0.0208333 k( 22) = ( 0.3333333 0.1795050 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1795050 0.1794145), wk = 0.0833333 k( 24) = ( 0.3333333 0.1795050 -0.3588290), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3590099 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3590099 0.1794145), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3590099 -0.3588290), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1794145), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3588290), wk = 0.0104167 k( 31) = ( -0.5000000 0.1795050 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1795050 0.1794145), wk = 0.0416667 k( 33) = ( -0.5000000 0.1795050 -0.3588290), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3590099 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3590099 0.1794145), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3590099 -0.3588290), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 99075 G-vectors FFT dimensions: ( 48, 72, 72) Smooth grid: 98569 G-vectors FFT dimensions: ( 45, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 704, 98) NL pseudopotentials 0.97 Mb ( 352, 180) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2753) G-vector shells 0.01 Mb ( 1396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.21 Mb ( 704, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.54 Mb ( 180, 2, 98) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.99895, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.3 secs total energy = -722.80099948 Ry Harris-Foulkes estimate = -743.21032961 Ry estimated scf accuracy < 23.77897385 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 47.8 secs total energy = -741.06934773 Ry Harris-Foulkes estimate = -796.46666010 Ry estimated scf accuracy < 170.21564355 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 69.5 secs total energy = -746.15241612 Ry Harris-Foulkes estimate = -748.73075632 Ry estimated scf accuracy < 48.07236455 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 82.2 secs total energy = -745.78364711 Ry Harris-Foulkes estimate = -746.51943199 Ry estimated scf accuracy < 29.86476921 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 94.8 secs total energy = -745.86032805 Ry Harris-Foulkes estimate = -745.81021457 Ry estimated scf accuracy < 26.17455935 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 107.1 secs total energy = -745.16072311 Ry Harris-Foulkes estimate = -745.86145922 Ry estimated scf accuracy < 26.64600760 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 119.2 secs total energy = -742.65750627 Ry Harris-Foulkes estimate = -745.18581893 Ry estimated scf accuracy < 25.00570816 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 133.2 secs total energy = -740.00691583 Ry Harris-Foulkes estimate = -742.76803503 Ry estimated scf accuracy < 21.04114530 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 148.0 secs total energy = -743.39938738 Ry Harris-Foulkes estimate = -743.52102158 Ry estimated scf accuracy < 17.87840005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 159.9 secs total energy = -742.95472809 Ry Harris-Foulkes estimate = -743.47910370 Ry estimated scf accuracy < 19.18148615 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 171.8 secs total energy = -740.51517430 Ry Harris-Foulkes estimate = -743.01049573 Ry estimated scf accuracy < 19.38289520 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 184.1 secs total energy = -742.41529083 Ry Harris-Foulkes estimate = -742.43832459 Ry estimated scf accuracy < 14.74758390 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 196.7 secs total energy = -741.99364764 Ry Harris-Foulkes estimate = -742.41738535 Ry estimated scf accuracy < 14.67382897 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 208.8 secs total energy = -741.84869613 Ry Harris-Foulkes estimate = -741.99983818 Ry estimated scf accuracy < 13.26219271 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 221.5 secs total energy = -742.79685287 Ry Harris-Foulkes estimate = -741.85198652 Ry estimated scf accuracy < 11.57330071 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 233.9 secs total energy = -741.44061844 Ry Harris-Foulkes estimate = -742.88915979 Ry estimated scf accuracy < 15.90915893 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 246.0 secs total energy = -741.47254634 Ry Harris-Foulkes estimate = -741.69103741 Ry estimated scf accuracy < 2.46958906 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 259.1 secs total energy = -742.12167604 Ry Harris-Foulkes estimate = -742.01190996 Ry estimated scf accuracy < 13.37583696 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 271.3 secs total energy = -742.13864874 Ry Harris-Foulkes estimate = -742.12606162 Ry estimated scf accuracy < 13.83576554 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 283.4 secs total energy = -741.90711961 Ry Harris-Foulkes estimate = -742.13986516 Ry estimated scf accuracy < 13.91679947 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 296.0 secs total energy = -741.36533234 Ry Harris-Foulkes estimate = -741.91653484 Ry estimated scf accuracy < 13.01290752 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 308.3 secs total energy = -741.50313344 Ry Harris-Foulkes estimate = -741.79740289 Ry estimated scf accuracy < 13.69369657 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 320.6 secs total energy = -741.70221341 Ry Harris-Foulkes estimate = -741.69180823 Ry estimated scf accuracy < 2.44796228 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 333.0 secs total energy = -741.69160898 Ry Harris-Foulkes estimate = -741.70348016 Ry estimated scf accuracy < 3.58003802 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 345.1 secs total energy = -741.66596917 Ry Harris-Foulkes estimate = -741.69261881 Ry estimated scf accuracy < 2.53190810 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 357.7 secs total energy = -741.65525831 Ry Harris-Foulkes estimate = -741.67328609 Ry estimated scf accuracy < 0.43508451 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 370.5 secs total energy = -741.68134198 Ry Harris-Foulkes estimate = -741.68216534 Ry estimated scf accuracy < 2.69811660 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 382.9 secs total energy = -741.66990662 Ry Harris-Foulkes estimate = -741.68263358 Ry estimated scf accuracy < 2.89539980 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 395.5 secs total energy = -741.65670740 Ry Harris-Foulkes estimate = -741.67316110 Ry estimated scf accuracy < 0.84620340 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 407.7 secs total energy = -741.67004412 Ry Harris-Foulkes estimate = -741.67174809 Ry estimated scf accuracy < 0.43805252 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 419.8 secs total energy = -741.67003090 Ry Harris-Foulkes estimate = -741.67034357 Ry estimated scf accuracy < 0.22927911 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.1 total cpu time spent up to now is 432.2 secs total energy = -741.66890882 Ry Harris-Foulkes estimate = -741.67015535 Ry estimated scf accuracy < 0.19467165 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 444.8 secs total energy = -741.66857070 Ry Harris-Foulkes estimate = -741.66922940 Ry estimated scf accuracy < 0.05091482 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.1 total cpu time spent up to now is 457.0 secs total energy = -741.66902000 Ry Harris-Foulkes estimate = -741.66902834 Ry estimated scf accuracy < 0.00078204 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-07, avg # of iterations = 5.3 total cpu time spent up to now is 473.3 secs total energy = -741.66911257 Ry Harris-Foulkes estimate = -741.66911812 Ry estimated scf accuracy < 0.00049763 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 485.5 secs total energy = -741.66911146 Ry Harris-Foulkes estimate = -741.66911406 Ry estimated scf accuracy < 0.00021124 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 497.7 secs total energy = -741.66911153 Ry Harris-Foulkes estimate = -741.66911284 Ry estimated scf accuracy < 0.00011083 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 510.3 secs total energy = -741.66911100 Ry Harris-Foulkes estimate = -741.66911221 Ry estimated scf accuracy < 0.00005090 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 522.9 secs total energy = -741.66911168 Ry Harris-Foulkes estimate = -741.66911183 Ry estimated scf accuracy < 0.00000441 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.8 total cpu time spent up to now is 537.6 secs total energy = -741.66911187 Ry Harris-Foulkes estimate = -741.66911191 Ry estimated scf accuracy < 0.00000190 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 549.5 secs total energy = -741.66911188 Ry Harris-Foulkes estimate = -741.66911189 Ry estimated scf accuracy < 0.00000012 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.7 total cpu time spent up to now is 563.4 secs total energy = -741.66911189 Ry Harris-Foulkes estimate = -741.66911190 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 1.6 total cpu time spent up to now is 576.0 secs total energy = -741.66911189 Ry Harris-Foulkes estimate = -741.66911189 Ry estimated scf accuracy < 0.00000002 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 588.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12339 PWs) bands (ev): -77.3654 -77.3654 -77.3610 -77.3610 -47.0848 -47.0848 -47.0834 -47.0834 -45.9021 -45.9021 -45.9009 -45.9009 -45.8404 -45.8404 -45.8399 -45.8399 -20.6000 -20.6000 -20.3083 -20.3083 -20.3021 -20.3021 -20.2851 -20.2851 -20.1720 -20.1720 -20.1123 -20.1123 -9.8002 -9.8002 -9.7967 -9.7967 -4.0599 -4.0599 -3.5060 -3.5060 -2.9774 -2.9774 -2.9522 -2.9522 -2.8623 -2.8623 -2.4812 -2.4812 -2.4195 -2.4195 -1.6885 -1.6885 -1.6789 -1.6789 -1.4672 -1.4672 -1.4326 -1.4326 -1.2834 -1.2834 -1.2356 -1.2356 -1.2151 -1.2151 -1.1702 -1.1702 -1.0513 -1.0513 -1.0238 -1.0238 -0.8146 -0.8146 1.3739 1.3739 1.3889 1.3889 1.4563 1.4563 1.8339 1.8339 1.8415 1.8415 1.8495 1.8495 1.8695 1.8695 1.8970 1.8970 1.9026 1.9026 1.9129 1.9129 2.0716 2.0716 2.0915 2.0915 2.0960 2.0960 2.2113 2.2113 2.2801 2.2801 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 0.9974 0.9974 0.9955 0.9955 0.9920 0.9920 0.9660 0.9660 0.7896 0.7896 0.7141 0.7141 0.5384 0.5384 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 0.1794 ( 12326 PWs) bands (ev): -77.3633 -77.3633 -77.3619 -77.3619 -47.0845 -47.0845 -47.0836 -47.0836 -45.9019 -45.9019 -45.9010 -45.9010 -45.8403 -45.8403 -45.8400 -45.8400 -20.5644 -20.5644 -20.3668 -20.3668 -20.3026 -20.3026 -20.2798 -20.2798 -20.1521 -20.1521 -20.1158 -20.1158 -9.8037 -9.8037 -9.8012 -9.8012 -3.8983 -3.8983 -3.4355 -3.4355 -3.0801 -3.0801 -3.0315 -3.0315 -2.8150 -2.8150 -2.5494 -2.5494 -2.2968 -2.2968 -1.6264 -1.6264 -1.6161 -1.6161 -1.4740 -1.4740 -1.4297 -1.4297 -1.3702 -1.3702 -1.3121 -1.3121 -1.2712 -1.2712 -1.2523 -1.2523 -1.0829 -1.0829 -1.0432 -1.0432 -0.8644 -0.8644 1.4478 1.4478 1.4835 1.4835 1.5760 1.5760 1.7959 1.7959 1.8175 1.8175 1.8600 1.8600 1.8905 1.8905 1.8916 1.8916 1.9275 1.9275 1.9702 1.9702 2.0231 2.0231 2.0510 2.0510 2.0660 2.0660 2.1826 2.1826 2.3082 2.3082 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 0.9998 0.9998 0.9992 0.9992 0.9828 0.9828 0.8588 0.8588 0.8479 0.8479 0.2863 0.2863 0.0171 0.0171 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3588 ( 12324 PWs) bands (ev): -77.3625 -77.3625 -77.3625 -77.3625 -47.0841 -47.0841 -47.0841 -47.0841 -45.9015 -45.9015 -45.9015 -45.9015 -45.8402 -45.8402 -45.8402 -45.8402 -20.4731 -20.4731 -20.4731 -20.4731 -20.2902 -20.2902 -20.2902 -20.2902 -20.1281 -20.1281 -20.1281 -20.1281 -9.8065 -9.8065 -9.8065 -9.8065 -3.5256 -3.5256 -3.5256 -3.5256 -3.1780 -3.1780 -3.1780 -3.1780 -2.6917 -2.6917 -2.6917 -2.6917 -1.9445 -1.9445 -1.9445 -1.9445 -1.5152 -1.5152 -1.5152 -1.5152 -1.4031 -1.4031 -1.4031 -1.4031 -1.3747 -1.3747 -1.3747 -1.3747 -1.1675 -1.1675 -1.1675 -1.1675 -0.9793 -0.9793 -0.9793 -0.9793 1.6079 1.6079 1.6079 1.6079 1.7121 1.7121 1.7121 1.7121 1.7358 1.7358 1.7358 1.7358 1.8660 1.8660 1.8660 1.8660 1.9719 1.9719 1.9719 1.9719 1.9891 1.9891 1.9891 1.9891 2.1145 2.1145 2.1145 2.1145 2.8848 2.8848 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 0.9736 0.9736 0.9736 0.9736 0.0150 0.0150 0.0150 0.0150 0.0043 0.0043 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1795-0.0000 ( 12322 PWs) bands (ev): -77.3630 -77.3630 -77.3619 -77.3619 -47.0845 -47.0845 -47.0836 -47.0836 -45.9019 -45.9019 -45.9011 -45.9011 -45.8403 -45.8403 -45.8400 -45.8400 -20.5646 -20.5646 -20.3689 -20.3689 -20.2986 -20.2986 -20.2810 -20.2810 -20.1524 -20.1524 -20.1159 -20.1159 -9.8036 -9.8036 -9.8012 -9.8012 -3.9054 -3.9054 -3.4426 -3.4426 -3.0913 -3.0913 -3.0073 -3.0073 -2.8148 -2.8148 -2.5489 -2.5489 -2.3018 -2.3018 -1.6339 -1.6339 -1.6263 -1.6263 -1.5274 -1.5274 -1.4126 -1.4126 -1.3361 -1.3361 -1.3103 -1.3103 -1.2718 -1.2718 -1.2400 -1.2400 -1.0717 -1.0717 -1.0326 -1.0326 -0.8606 -0.8606 1.4468 1.4468 1.4798 1.4798 1.5683 1.5683 1.7937 1.7937 1.8167 1.8167 1.8512 1.8512 1.8920 1.8920 1.8971 1.8971 1.9245 1.9245 1.9771 1.9771 2.0399 2.0399 2.0464 2.0464 2.0666 2.0666 2.1619 2.1619 2.3240 2.3240 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 0.9999 0.9999 0.9993 0.9993 0.9909 0.9909 0.8447 0.8447 0.7890 0.7890 0.3323 0.3323 0.0103 0.0103 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1795 0.1794 ( 12341 PWs) bands (ev): -77.3637 -77.3637 -77.3627 -77.3627 -47.0844 -47.0844 -47.0838 -47.0838 -45.9018 -45.9018 -45.9012 -45.9012 -45.8403 -45.8403 -45.8401 -45.8401 -20.5358 -20.5358 -20.3920 -20.3920 -20.3090 -20.3090 -20.2856 -20.2856 -20.1417 -20.1417 -20.1182 -20.1182 -9.8073 -9.8073 -9.8056 -9.8056 -3.8637 -3.8637 -3.4464 -3.4464 -3.1766 -3.1766 -2.8835 -2.8835 -2.7728 -2.7728 -2.5794 -2.5794 -2.1897 -2.1897 -1.7293 -1.7293 -1.5466 -1.5466 -1.4995 -1.4995 -1.4439 -1.4439 -1.3859 -1.3859 -1.3631 -1.3631 -1.2591 -1.2591 -1.1801 -1.1801 -1.0950 -1.0950 -1.0354 -1.0354 -0.9389 -0.9389 1.3931 1.3931 1.6037 1.6037 1.6493 1.6493 1.7067 1.7067 1.7268 1.7268 1.7852 1.7852 1.8258 1.8258 1.8880 1.8880 1.9216 1.9216 1.9392 1.9392 2.0167 2.0167 2.0403 2.0403 2.0629 2.0629 2.1509 2.1509 2.5117 2.5117 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 0.9999 0.9999 0.9986 0.9986 0.8792 0.8792 0.3814 0.3814 0.1450 0.1450 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1795-0.3588 ( 12354 PWs) bands (ev): -77.3637 -77.3637 -77.3637 -77.3637 -47.0841 -47.0841 -47.0841 -47.0841 -45.9015 -45.9015 -45.9015 -45.9015 -45.8402 -45.8402 -45.8402 -45.8402 -20.4643 -20.4643 -20.4643 -20.4643 -20.3008 -20.3008 -20.3008 -20.3008 -20.1266 -20.1266 -20.1266 -20.1266 -9.8105 -9.8105 -9.8105 -9.8105 -3.6932 -3.6932 -3.6932 -3.6932 -2.9491 -2.9491 -2.9491 -2.9491 -2.6716 -2.6716 -2.6716 -2.6716 -1.8697 -1.8697 -1.8697 -1.8697 -1.6783 -1.6783 -1.6783 -1.6783 -1.4052 -1.4052 -1.4052 -1.4052 -1.2380 -1.2380 -1.2380 -1.2380 -1.1115 -1.1115 -1.1115 -1.1115 -1.0519 -1.0519 -1.0519 -1.0519 1.4767 1.4767 1.4767 1.4767 1.6274 1.6274 1.6274 1.6274 1.8124 1.8124 1.8124 1.8124 1.8622 1.8622 1.8622 1.8622 1.9742 1.9742 1.9742 1.9742 1.9825 1.9825 1.9825 1.9825 2.0040 2.0040 2.0040 2.0040 2.9048 2.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.9799 0.9799 0.9799 0.9799 0.0128 0.0128 0.0128 0.0128 0.0070 0.0070 0.0070 0.0070 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 k = 0.0000-0.3590 0.0000 ( 12328 PWs) bands (ev): -77.3627 -77.3627 -77.3627 -77.3627 -47.0841 -47.0841 -47.0841 -47.0841 -45.9015 -45.9015 -45.9015 -45.9015 -45.8402 -45.8402 -45.8402 -45.8402 -20.4740 -20.4740 -20.4740 -20.4740 -20.2890 -20.2890 -20.2890 -20.2890 -20.1284 -20.1284 -20.1284 -20.1284 -9.8064 -9.8064 -9.8064 -9.8064 -3.5525 -3.5525 -3.5525 -3.5525 -3.1516 -3.1516 -3.1516 -3.1516 -2.6911 -2.6911 -2.6911 -2.6911 -1.9672 -1.9672 -1.9672 -1.9672 -1.5541 -1.5541 -1.5541 -1.5541 -1.3744 -1.3744 -1.3744 -1.3744 -1.3488 -1.3488 -1.3488 -1.3488 -1.1535 -1.1535 -1.1535 -1.1535 -0.9739 -0.9739 -0.9739 -0.9739 1.6022 1.6022 1.6022 1.6022 1.7012 1.7012 1.7012 1.7012 1.7353 1.7353 1.7353 1.7353 1.8440 1.8440 1.8440 1.8440 1.9847 1.9847 1.9847 1.9847 2.0013 2.0013 2.0013 2.0013 2.1106 2.1106 2.1106 2.1106 2.8925 2.8925 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 0.9946 0.9946 0.9946 0.9946 0.0059 0.0059 0.0059 0.0059 0.0018 0.0018 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3590 0.1794 ( 12358 PWs) bands (ev): -77.3638 -77.3638 -77.3638 -77.3638 -47.0841 -47.0841 -47.0841 -47.0841 -45.9015 -45.9015 -45.9015 -45.9015 -45.8402 -45.8402 -45.8402 -45.8402 -20.4648 -20.4648 -20.4648 -20.4648 -20.3002 -20.3002 -20.3002 -20.3002 -20.1267 -20.1267 -20.1267 -20.1267 -9.8104 -9.8104 -9.8104 -9.8104 -3.7001 -3.7001 -3.7001 -3.7001 -2.9423 -2.9423 -2.9423 -2.9423 -2.6712 -2.6712 -2.6712 -2.6712 -1.8864 -1.8864 -1.8864 -1.8864 -1.6850 -1.6850 -1.6850 -1.6850 -1.3901 -1.3901 -1.3901 -1.3901 -1.2299 -1.2299 -1.2299 -1.2299 -1.1007 -1.1007 -1.1007 -1.1007 -1.0564 -1.0564 -1.0564 -1.0564 1.4729 1.4729 1.4729 1.4729 1.6281 1.6281 1.6281 1.6281 1.8057 1.8057 1.8057 1.8057 1.8546 1.8546 1.8546 1.8546 1.9587 1.9587 1.9587 1.9587 1.9910 1.9910 1.9910 1.9910 2.0177 2.0177 2.0177 2.0177 2.9084 2.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.9884 0.9884 0.9884 0.9884 0.0389 0.0389 0.0389 0.0389 0.0037 0.0037 0.0037 0.0037 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 k = 0.0000-0.3590-0.3588 ( 12340 PWs) bands (ev): -77.3629 -77.3629 -77.3629 -77.3629 -47.0841 -47.0841 -47.0841 -47.0841 -45.9015 -45.9015 -45.9015 -45.9015 -45.8402 -45.8402 -45.8402 -45.8402 -20.4542 -20.4542 -20.4542 -20.4542 -20.3125 -20.3125 -20.3125 -20.3125 -20.1252 -20.1252 -20.1252 -20.1252 -9.8145 -9.8145 -9.8145 -9.8145 -3.7935 -3.7935 -3.7935 -3.7935 -2.7788 -2.7788 -2.7788 -2.7788 -2.6496 -2.6496 -2.6496 -2.6496 -1.7821 -1.7821 -1.7821 -1.7821 -1.7381 -1.7381 -1.7381 -1.7381 -1.5115 -1.5115 -1.5115 -1.5115 -1.1541 -1.1541 -1.1541 -1.1541 -1.1253 -1.1253 -1.1253 -1.1253 -1.0114 -1.0114 -1.0114 -1.0114 1.4034 1.4034 1.4034 1.4034 1.5117 1.5117 1.5117 1.5117 1.7890 1.7890 1.7890 1.7890 1.8749 1.8749 1.8749 1.8749 1.9318 1.9318 1.9318 1.9318 1.9853 1.9853 1.9853 1.9853 2.0161 2.0161 2.0161 2.0161 2.9179 2.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9502 0.9502 0.9502 0.9502 0.2260 0.2260 0.2260 0.2260 0.0057 0.0057 0.0057 0.0057 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 12327 PWs) bands (ev): -77.3628 -77.3628 -77.3628 -77.3628 -47.0849 -47.0849 -47.0836 -47.0836 -45.9022 -45.9022 -45.9010 -45.9010 -45.8406 -45.8406 -45.8401 -45.8401 -20.5818 -20.5818 -20.3073 -20.3073 -20.3011 -20.3011 -20.2826 -20.2826 -20.1547 -20.1547 -20.1118 -20.1118 -9.8023 -9.8023 -9.7889 -9.7889 -4.0950 -4.0950 -3.5027 -3.5027 -3.0196 -3.0196 -2.9437 -2.9437 -2.9188 -2.9188 -2.7558 -2.7558 -2.4868 -2.4868 -2.0894 -2.0894 -2.0726 -2.0726 -1.4085 -1.4085 -1.2935 -1.2935 -1.2468 -1.2468 -1.1890 -1.1890 -1.1512 -1.1512 -1.1244 -1.1244 -1.0641 -1.0641 -1.0426 -1.0426 -0.8163 -0.8163 1.4098 1.4098 1.4974 1.4974 1.5519 1.5519 1.8112 1.8112 1.8239 1.8239 1.8409 1.8409 1.8710 1.8710 1.9314 1.9314 2.0355 2.0355 2.0502 2.0502 2.0844 2.0844 2.1028 2.1028 2.1777 2.1777 2.2518 2.2518 2.6863 2.6863 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 0.9995 0.9995 0.9988 0.9988 0.9957 0.9957 0.9623 0.9623 0.2305 0.2305 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 k = 0.1667-0.0000 0.1794 ( 12333 PWs) bands (ev): -77.3634 -77.3634 -77.3624 -77.3624 -47.0847 -47.0847 -47.0837 -47.0837 -45.9020 -45.9020 -45.9012 -45.9012 -45.8405 -45.8405 -45.8402 -45.8402 -20.5471 -20.5471 -20.3584 -20.3584 -20.3016 -20.3016 -20.2790 -20.2790 -20.1406 -20.1406 -20.1141 -20.1141 -9.8047 -9.8047 -9.7952 -9.7952 -3.9311 -3.9311 -3.4327 -3.4327 -3.1040 -3.1040 -3.0073 -3.0073 -2.9426 -2.9426 -2.7936 -2.7936 -2.3581 -2.3581 -2.0103 -2.0103 -1.9686 -1.9686 -1.5266 -1.5266 -1.4832 -1.4832 -1.4582 -1.4582 -1.2249 -1.2249 -1.1328 -1.1328 -1.0605 -1.0605 -1.0352 -1.0352 -1.0134 -1.0134 -0.8663 -0.8663 1.5389 1.5389 1.5666 1.5666 1.6248 1.6248 1.7101 1.7101 1.8048 1.8048 1.8653 1.8653 1.8882 1.8882 1.9943 1.9943 2.0191 2.0191 2.0410 2.0410 2.0505 2.0505 2.0823 2.0823 2.2315 2.2315 2.2767 2.2767 2.6565 2.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9749 0.9749 0.8778 0.8778 0.0029 0.0029 0.0005 0.0005 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 = 0.1667-0.0000-0.3588 ( 12326 PWs) bands (ev): -77.3625 -77.3625 -77.3625 -77.3625 -47.0842 -47.0842 -47.0842 -47.0842 -45.9016 -45.9016 -45.9016 -45.9016 -45.8404 -45.8404 -45.8404 -45.8404 -20.4589 -20.4589 -20.4589 -20.4589 -20.2894 -20.2894 -20.2894 -20.2894 -20.1230 -20.1230 -20.1228 -20.1228 -9.8043 -9.8043 -9.8043 -9.8043 -3.5458 -3.5458 -3.5457 -3.5457 -3.1751 -3.1751 -3.1748 -3.1748 -2.8755 -2.8755 -2.8752 -2.8752 -1.9843 -1.9843 -1.9842 -1.9842 -1.8368 -1.8368 -1.8288 -1.8288 -1.6828 -1.6828 -1.6688 -1.6688 -1.1773 -1.1773 -1.1625 -1.1625 -1.0202 -1.0202 -1.0118 -1.0118 -0.9512 -0.9512 -0.9497 -0.9497 1.6127 1.6127 1.6137 1.6137 1.7115 1.7115 1.7190 1.7190 1.7957 1.7957 1.8060 1.8060 1.8872 1.8872 1.8916 1.8916 2.0133 2.0133 2.0134 2.0134 2.0243 2.0243 2.0249 2.0249 2.4544 2.4544 2.4546 2.4546 2.9137 2.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.8855 0.8855 0.8487 0.8487 0.0007 0.0007 0.0007 0.0007 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1795-0.0000 ( 12333 PWs) bands (ev): -77.3632 -77.3632 -77.3626 -77.3626 -47.0847 -47.0847 -47.0838 -47.0838 -45.9020 -45.9020 -45.9012 -45.9012 -45.8405 -45.8405 -45.8402 -45.8402 -20.5473 -20.5473 -20.3607 -20.3607 -20.2976 -20.2976 -20.2802 -20.2802 -20.1408 -20.1408 -20.1142 -20.1142 -9.8047 -9.8047 -9.7952 -9.7952 -3.9376 -3.9376 -3.4391 -3.4391 -3.1129 -3.1129 -2.9851 -2.9851 -2.9452 -2.9452 -2.7918 -2.7918 -2.3639 -2.3639 -2.0038 -2.0038 -1.9710 -1.9710 -1.5354 -1.5354 -1.5002 -1.5002 -1.4689 -1.4689 -1.1878 -1.1878 -1.1176 -1.1176 -1.0688 -1.0688 -1.0373 -1.0373 -1.0182 -1.0182 -0.8569 -0.8569 1.5357 1.5357 1.5641 1.5641 1.6201 1.6201 1.7245 1.7245 1.7979 1.7979 1.8697 1.8697 1.8809 1.8809 2.0062 2.0062 2.0216 2.0216 2.0404 2.0404 2.0475 2.0475 2.0730 2.0730 2.2289 2.2289 2.2766 2.2766 2.6583 2.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9654 0.9654 0.9245 0.9245 0.0012 0.0012 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1795 0.1794 ( 12349 PWs) bands (ev): -77.3637 -77.3637 -77.3633 -77.3633 -47.0846 -47.0846 -47.0839 -47.0839 -45.9019 -45.9019 -45.9013 -45.9013 -45.8405 -45.8405 -45.8402 -45.8402 -20.5193 -20.5193 -20.3812 -20.3812 -20.3078 -20.3078 -20.2847 -20.2847 -20.1330 -20.1330 -20.1158 -20.1158 -9.8077 -9.8077 -9.8009 -9.8009 -3.8915 -3.8915 -3.4500 -3.4500 -3.1874 -3.1874 -2.9369 -2.9369 -2.8537 -2.8537 -2.8091 -2.8091 -2.2486 -2.2486 -2.0124 -2.0124 -1.8302 -1.8302 -1.6772 -1.6772 -1.4875 -1.4875 -1.4457 -1.4457 -1.2745 -1.2745 -1.1823 -1.1823 -1.1069 -1.1069 -1.0271 -1.0271 -0.9878 -0.9878 -0.9104 -0.9104 1.5173 1.5173 1.6279 1.6279 1.6603 1.6603 1.7321 1.7321 1.7741 1.7741 1.8116 1.8116 1.8871 1.8871 1.9335 1.9335 1.9849 1.9849 2.0013 2.0013 2.0158 2.0158 2.0543 2.0543 2.1376 2.1376 2.4631 2.4631 2.6934 2.6934 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 0.9995 0.9995 0.8859 0.8859 0.2044 0.2044 0.0059 0.0059 0.0018 0.0018 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1795-0.3588 ( 12328 PWs) bands (ev): -77.3627 -77.3627 -77.3627 -77.3627 -47.0842 -47.0842 -47.0842 -47.0842 -45.9016 -45.9016 -45.9016 -45.9016 -45.8404 -45.8404 -45.8403 -45.8403 -20.4500 -20.4500 -20.4499 -20.4499 -20.2997 -20.2997 -20.2997 -20.2997 -20.1218 -20.1218 -20.1217 -20.1217 -9.8086 -9.8086 -9.8086 -9.8086 -3.7125 -3.7125 -3.7124 -3.7124 -2.9564 -2.9564 -2.9560 -2.9560 -2.8515 -2.8515 -2.8508 -2.8508 -1.9458 -1.9458 -1.9411 -1.9411 -1.8702 -1.8702 -1.8653 -1.8653 -1.5115 -1.5115 -1.5058 -1.5058 -1.2936 -1.2936 -1.2835 -1.2835 -1.0596 -1.0596 -1.0546 -1.0546 -0.9598 -0.9598 -0.9598 -0.9598 1.5493 1.5493 1.5502 1.5502 1.7011 1.7011 1.7072 1.7072 1.8373 1.8373 1.8376 1.8376 1.8897 1.8897 1.9017 1.9017 1.9685 1.9685 1.9734 1.9734 2.0142 2.0142 2.0157 2.0157 2.2402 2.2402 2.2405 2.2405 3.0283 3.0284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9966 0.9966 0.8659 0.8659 0.7264 0.7264 0.0192 0.0192 0.0135 0.0135 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3590 0.0000 ( 12326 PWs) bands (ev): -77.3625 -77.3625 -77.3625 -77.3625 -47.0842 -47.0842 -47.0842 -47.0842 -45.9016 -45.9016 -45.9016 -45.9016 -45.8404 -45.8404 -45.8403 -45.8403 -20.4599 -20.4599 -20.4599 -20.4599 -20.2881 -20.2881 -20.2881 -20.2881 -20.1231 -20.1231 -20.1231 -20.1231 -9.8043 -9.8043 -9.8043 -9.8043 -3.5705 -3.5705 -3.5700 -3.5700 -3.1529 -3.1529 -3.1529 -3.1529 -2.8735 -2.8735 -2.8725 -2.8725 -2.0123 -2.0123 -2.0071 -2.0071 -1.8186 -1.8186 -1.8043 -1.8043 -1.6942 -1.6942 -1.6841 -1.6841 -1.1391 -1.1391 -1.1373 -1.1373 -1.0350 -1.0350 -1.0325 -1.0325 -0.9407 -0.9407 -0.9395 -0.9395 1.6066 1.6066 1.6136 1.6136 1.7297 1.7297 1.7470 1.7470 1.7860 1.7860 1.7964 1.7964 1.8730 1.8730 1.8736 1.8736 2.0056 2.0056 2.0141 2.0141 2.0253 2.0253 2.0320 2.0320 2.4520 2.4520 2.4531 2.4531 2.9194 2.9194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9564 0.9564 0.9547 0.9547 0.0013 0.0013 0.0007 0.0007 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3590 0.1794 ( 12328 PWs) bands (ev): -77.3627 -77.3627 -77.3627 -77.3627 -47.0842 -47.0842 -47.0842 -47.0842 -45.9016 -45.9016 -45.9016 -45.9016 -45.8404 -45.8404 -45.8403 -45.8403 -20.4505 -20.4505 -20.4505 -20.4505 -20.2990 -20.2990 -20.2990 -20.2990 -20.1219 -20.1219 -20.1219 -20.1219 -9.8086 -9.8086 -9.8086 -9.8086 -3.7190 -3.7190 -3.7188 -3.7188 -2.9527 -2.9527 -2.9517 -2.9517 -2.8493 -2.8493 -2.8477 -2.8477 -1.9580 -1.9580 -1.9479 -1.9479 -1.8776 -1.8776 -1.8647 -1.8647 -1.5090 -1.5090 -1.5043 -1.5043 -1.2718 -1.2718 -1.2700 -1.2700 -1.0644 -1.0644 -1.0637 -1.0637 -0.9566 -0.9566 -0.9560 -0.9560 1.5521 1.5521 1.5522 1.5522 1.7070 1.7070 1.7112 1.7112 1.8305 1.8305 1.8337 1.8337 1.8857 1.8857 1.8891 1.8891 1.9732 1.9732 1.9776 1.9776 2.0127 2.0127 2.0136 2.0136 2.2410 2.2410 2.2420 2.2420 3.0304 3.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9975 0.9975 0.8962 0.8962 0.8707 0.8707 0.0138 0.0138 0.0100 0.0100 0.0008 0.0008 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3590-0.3588 ( 12368 PWs) bands (ev): -77.3642 -77.3642 -77.3642 -77.3642 -47.0842 -47.0842 -47.0842 -47.0842 -45.9017 -45.9017 -45.9017 -45.9017 -45.8404 -45.8404 -45.8404 -45.8404 -20.4397 -20.4397 -20.4397 -20.4397 -20.3113 -20.3113 -20.3113 -20.3113 -20.1207 -20.1207 -20.1207 -20.1207 -9.8130 -9.8130 -9.8130 -9.8130 -3.8140 -3.8140 -3.8140 -3.8140 -2.8680 -2.8680 -2.8680 -2.8680 -2.7534 -2.7534 -2.7534 -2.7534 -1.9697 -1.9697 -1.9697 -1.9697 -1.7308 -1.7308 -1.7308 -1.7308 -1.5168 -1.5168 -1.5168 -1.5168 -1.3081 -1.3081 -1.3081 -1.3081 -1.1366 -1.1366 -1.1366 -1.1366 -0.9615 -0.9615 -0.9615 -0.9615 1.5282 1.5282 1.5282 1.5282 1.6098 1.6098 1.6098 1.6098 1.8426 1.8426 1.8426 1.8426 1.9157 1.9157 1.9157 1.9157 1.9486 1.9486 1.9486 1.9486 2.0048 2.0048 2.0048 2.0048 2.0885 2.0885 2.0885 2.0885 3.0925 3.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9951 0.9951 0.4881 0.4881 0.4881 0.4881 0.0783 0.0783 0.0783 0.0783 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 12311 PWs) bands (ev): -77.3628 -77.3628 -77.3613 -77.3613 -47.0851 -47.0851 -47.0838 -47.0838 -45.9024 -45.9024 -45.9013 -45.9013 -45.8409 -45.8409 -45.8404 -45.8404 -20.5449 -20.5449 -20.3053 -20.3053 -20.2992 -20.2992 -20.2787 -20.2787 -20.1187 -20.1187 -20.1110 -20.1110 -9.8136 -9.8136 -9.7659 -9.7659 -4.2021 -4.2021 -3.5013 -3.5013 -3.3627 -3.3627 -3.1639 -3.1639 -2.8665 -2.8665 -2.8417 -2.8417 -2.6181 -2.6181 -2.4496 -2.4496 -2.4312 -2.4312 -1.5398 -1.5398 -1.4592 -1.4592 -1.4234 -1.4234 -1.2211 -1.2211 -1.1994 -1.1994 -1.1515 -1.1515 -0.8284 -0.8284 -0.7640 -0.7640 -0.7438 -0.7438 1.4126 1.4126 1.6739 1.6739 1.7364 1.7364 1.7741 1.7741 1.8371 1.8371 1.8627 1.8627 1.8730 1.8730 1.9014 1.9014 2.0081 2.0081 2.0220 2.0220 2.2310 2.2310 2.2491 2.2491 2.3078 2.3078 2.6734 2.6734 3.4361 3.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9790 0.9790 0.9564 0.9564 0.7318 0.7318 0.0011 0.0011 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1794 ( 12308 PWs) bands (ev): -77.3620 -77.3620 -77.3618 -77.3618 -47.0849 -47.0849 -47.0840 -47.0840 -45.9023 -45.9023 -45.9014 -45.9014 -45.8409 -45.8409 -45.8405 -45.8405 -20.5123 -20.5123 -20.3436 -20.3436 -20.2997 -20.2997 -20.2775 -20.2775 -20.1153 -20.1153 -20.1108 -20.1108 -9.8116 -9.8116 -9.7781 -9.7781 -4.0414 -4.0414 -3.4294 -3.4294 -3.3950 -3.3950 -3.1722 -3.1722 -2.9611 -2.9611 -2.9395 -2.9395 -2.4753 -2.4753 -2.3582 -2.3582 -2.3112 -2.3112 -1.7339 -1.7339 -1.7086 -1.7086 -1.4843 -1.4843 -1.2177 -1.2177 -1.1902 -1.1902 -1.0280 -1.0280 -0.9048 -0.9048 -0.7922 -0.7922 -0.7658 -0.7658 1.5305 1.5305 1.7195 1.7195 1.7397 1.7397 1.7893 1.7893 1.8330 1.8330 1.8696 1.8696 1.8923 1.8923 1.9665 1.9665 2.0081 2.0081 2.0893 2.0893 2.1756 2.1756 2.2042 2.2042 2.2767 2.2767 2.8016 2.8016 3.3661 3.3661 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 0.9999 0.9999 0.9976 0.9976 0.9657 0.9657 0.8417 0.8417 0.0223 0.0223 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3588 ( 12316 PWs) bands (ev): -77.3622 -77.3622 -77.3622 -77.3622 -47.0845 -47.0845 -47.0845 -47.0845 -45.9019 -45.9019 -45.9019 -45.9019 -45.8407 -45.8407 -45.8407 -45.8407 -20.4312 -20.4312 -20.4312 -20.4312 -20.2877 -20.2877 -20.2877 -20.2877 -20.1115 -20.1115 -20.1114 -20.1114 -9.7999 -9.7999 -9.7999 -9.7999 -3.6692 -3.6692 -3.6690 -3.6690 -3.2346 -3.2346 -3.2342 -3.2342 -3.0692 -3.0692 -3.0683 -3.0683 -2.1621 -2.1621 -2.1613 -2.1613 -2.0621 -2.0621 -2.0548 -2.0548 -1.9350 -1.9350 -1.9257 -1.9257 -1.0961 -1.0961 -1.0832 -1.0832 -0.9732 -0.9732 -0.9606 -0.9606 -0.8340 -0.8340 -0.8324 -0.8324 1.6247 1.6247 1.6253 1.6253 1.7889 1.7889 1.7922 1.7922 1.8635 1.8635 1.8696 1.8696 1.9712 1.9712 1.9754 1.9754 2.0264 2.0264 2.0264 2.0264 2.1204 2.1204 2.1207 2.1207 2.7819 2.7819 2.7827 2.7827 3.2160 3.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9778 0.9778 0.9657 0.9657 0.0158 0.0158 0.0117 0.0117 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1795-0.0000 ( 12316 PWs) bands (ev): -77.3622 -77.3622 -77.3622 -77.3622 -47.0849 -47.0849 -47.0840 -47.0840 -45.9023 -45.9023 -45.9015 -45.9015 -45.8409 -45.8409 -45.8405 -45.8405 -20.5126 -20.5126 -20.3463 -20.3463 -20.2957 -20.2957 -20.2784 -20.2784 -20.1153 -20.1153 -20.1108 -20.1108 -9.8117 -9.8117 -9.7781 -9.7781 -4.0463 -4.0463 -3.4377 -3.4377 -3.3930 -3.3930 -3.1733 -3.1733 -2.9726 -2.9726 -2.9168 -2.9168 -2.4804 -2.4804 -2.3450 -2.3450 -2.3104 -2.3104 -1.7425 -1.7425 -1.7116 -1.7116 -1.5161 -1.5161 -1.2193 -1.2193 -1.1560 -1.1560 -1.0246 -1.0246 -0.9032 -0.9032 -0.7982 -0.7982 -0.7629 -0.7629 1.5472 1.5472 1.7061 1.7061 1.7533 1.7533 1.7846 1.7846 1.8302 1.8302 1.8714 1.8714 1.8926 1.8926 1.9707 1.9707 2.0167 2.0167 2.0839 2.0839 2.1668 2.1668 2.1935 2.1935 2.2745 2.2745 2.8013 2.8013 3.3647 3.3647 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 0.9999 0.9999 0.9980 0.9980 0.9610 0.9610 0.8385 0.8385 0.0165 0.0165 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1795 0.1794 ( 12329 PWs) bands (ev): -77.3634 -77.3634 -77.3621 -77.3621 -47.0848 -47.0848 -47.0841 -47.0841 -45.9022 -45.9022 -45.9016 -45.9016 -45.8409 -45.8409 -45.8406 -45.8406 -20.4863 -20.4863 -20.3613 -20.3613 -20.3055 -20.3055 -20.2829 -20.2829 -20.1134 -20.1134 -20.1106 -20.1106 -9.8118 -9.8118 -9.7882 -9.7882 -3.9918 -3.9918 -3.5366 -3.5366 -3.3061 -3.3061 -3.1962 -3.1962 -3.0536 -3.0536 -2.7849 -2.7849 -2.3696 -2.3696 -2.2888 -2.2888 -2.1653 -2.1653 -1.9344 -1.9344 -1.5294 -1.5294 -1.4538 -1.4538 -1.3912 -1.3912 -1.3775 -1.3775 -1.0167 -1.0167 -0.9419 -0.9419 -0.8463 -0.8463 -0.7453 -0.7453 1.6534 1.6534 1.7270 1.7270 1.7426 1.7426 1.7614 1.7614 1.7907 1.7907 1.9151 1.9151 1.9234 1.9234 1.9423 1.9423 1.9581 1.9581 2.0657 2.0657 2.0920 2.0920 2.1800 2.1800 2.2456 2.2456 2.8799 2.8799 3.2079 3.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4994 0.4994 0.3508 0.3508 0.1189 0.1189 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1795-0.3588 ( 12344 PWs) bands (ev): -77.3634 -77.3634 -77.3634 -77.3634 -47.0845 -47.0845 -47.0845 -47.0845 -45.9019 -45.9019 -45.9019 -45.9019 -45.8408 -45.8408 -45.8407 -45.8407 -20.4222 -20.4222 -20.4221 -20.4221 -20.2974 -20.2974 -20.2974 -20.2974 -20.1111 -20.1111 -20.1110 -20.1110 -9.8050 -9.8050 -9.8050 -9.8050 -3.8034 -3.8034 -3.8033 -3.8033 -3.2275 -3.2275 -3.2273 -3.2273 -2.8678 -2.8678 -2.8673 -2.8673 -2.1920 -2.1920 -2.1913 -2.1913 -1.9409 -1.9409 -1.9402 -1.9402 -1.7809 -1.7809 -1.7768 -1.7768 -1.2707 -1.2707 -1.2632 -1.2632 -1.1242 -1.1242 -1.1187 -1.1187 -0.7754 -0.7754 -0.7753 -0.7753 1.6769 1.6769 1.6773 1.6773 1.7832 1.7832 1.7882 1.7882 1.8687 1.8687 1.8701 1.8701 1.9345 1.9345 1.9376 1.9376 1.9876 1.9876 1.9900 1.9900 2.0951 2.0951 2.0968 2.0968 2.4697 2.4697 2.4706 2.4706 3.4316 3.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9679 0.9679 0.9645 0.9645 0.1926 0.1926 0.1597 0.1597 0.0048 0.0048 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3590 0.0000 ( 12316 PWs) bands (ev): -77.3622 -77.3622 -77.3622 -77.3622 -47.0845 -47.0845 -47.0845 -47.0845 -45.9019 -45.9019 -45.9019 -45.9019 -45.8407 -45.8407 -45.8407 -45.8407 -20.4323 -20.4323 -20.4323 -20.4323 -20.2864 -20.2864 -20.2864 -20.2864 -20.1115 -20.1115 -20.1115 -20.1115 -9.8001 -9.8001 -9.8001 -9.8001 -3.6839 -3.6839 -3.6835 -3.6835 -3.2377 -3.2377 -3.2375 -3.2375 -3.0514 -3.0514 -3.0503 -3.0503 -2.1382 -2.1382 -2.1306 -2.1306 -2.0530 -2.0530 -2.0410 -2.0410 -1.9873 -1.9873 -1.9832 -1.9832 -1.0649 -1.0649 -1.0618 -1.0618 -0.9807 -0.9807 -0.9742 -0.9742 -0.8348 -0.8348 -0.8320 -0.8320 1.6437 1.6437 1.6446 1.6446 1.8004 1.8004 1.8029 1.8029 1.8683 1.8683 1.8700 1.8700 1.9714 1.9714 1.9717 1.9717 2.0406 2.0406 2.0459 2.0459 2.0730 2.0730 2.0770 2.0770 2.7893 2.7893 2.7907 2.7907 3.2134 3.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9687 0.9687 0.9648 0.9648 0.0156 0.0156 0.0153 0.0153 0.0001 0.0001 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 = 0.3333-0.3590 0.1794 ( 12348 PWs) bands (ev): -77.3636 -77.3636 -77.3636 -77.3636 -47.0845 -47.0845 -47.0845 -47.0845 -45.9019 -45.9019 -45.9019 -45.9019 -45.8408 -45.8408 -45.8407 -45.8407 -20.4228 -20.4228 -20.4228 -20.4228 -20.2967 -20.2967 -20.2967 -20.2967 -20.1110 -20.1110 -20.1110 -20.1110 -9.8051 -9.8051 -9.8051 -9.8051 -3.8085 -3.8085 -3.8083 -3.8083 -3.2278 -3.2278 -3.2278 -3.2278 -2.8621 -2.8621 -2.8616 -2.8616 -2.1837 -2.1837 -2.1818 -2.1818 -1.9503 -1.9503 -1.9474 -1.9474 -1.7926 -1.7926 -1.7919 -1.7919 -1.2501 -1.2501 -1.2499 -1.2499 -1.1266 -1.1266 -1.1253 -1.1253 -0.7759 -0.7759 -0.7755 -0.7755 1.6906 1.6906 1.6913 1.6913 1.7869 1.7869 1.7873 1.7873 1.8723 1.8723 1.8734 1.8734 1.9371 1.9371 1.9409 1.9409 1.9811 1.9811 1.9846 1.9846 2.0797 2.0797 2.0799 2.0799 2.4710 2.4710 2.4719 2.4719 3.4317 3.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9585 0.9585 0.9551 0.9551 0.1645 0.1645 0.1295 0.1295 0.0077 0.0077 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3590-0.3588 ( 12356 PWs) bands (ev): -77.3639 -77.3639 -77.3639 -77.3639 -47.0845 -47.0845 -47.0845 -47.0845 -45.9019 -45.9019 -45.9019 -45.9019 -45.8407 -45.8407 -45.8407 -45.8407 -20.4114 -20.4114 -20.4114 -20.4114 -20.3088 -20.3088 -20.3088 -20.3088 -20.1106 -20.1106 -20.1106 -20.1106 -9.8101 -9.8101 -9.8101 -9.8101 -3.8968 -3.8968 -3.8968 -3.8968 -3.2227 -3.2227 -3.2227 -3.2227 -2.6949 -2.6949 -2.6949 -2.6949 -2.2028 -2.2028 -2.2028 -2.2028 -1.6972 -1.6972 -1.6972 -1.6972 -1.5914 -1.5914 -1.5914 -1.5914 -1.5199 -1.5199 -1.5199 -1.5199 -1.3559 -1.3559 -1.3559 -1.3559 -0.7444 -0.7444 -0.7444 -0.7444 1.7514 1.7514 1.7514 1.7514 1.7725 1.7725 1.7725 1.7725 1.8614 1.8614 1.8614 1.8614 1.8971 1.8971 1.8971 1.8971 1.9098 1.9098 1.9098 1.9098 2.1080 2.1080 2.1080 2.1080 2.2659 2.2659 2.2659 2.2659 3.5501 3.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.9810 0.9810 0.7885 0.7885 0.7885 0.7885 0.5944 0.5944 0.5944 0.5944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12302 PWs) bands (ev): -77.3632 -77.3632 -77.3601 -77.3601 -47.0852 -47.0852 -47.0839 -47.0839 -45.9026 -45.9026 -45.9014 -45.9014 -45.8411 -45.8411 -45.8406 -45.8406 -20.5261 -20.5261 -20.3043 -20.3043 -20.2982 -20.2982 -20.2771 -20.2771 -20.1108 -20.1108 -20.1001 -20.1001 -9.8191 -9.8191 -9.7543 -9.7543 -4.2810 -4.2810 -3.5445 -3.5445 -3.4918 -3.4918 -3.3065 -3.3065 -2.8209 -2.8209 -2.7954 -2.7954 -2.6815 -2.6815 -2.5815 -2.5815 -2.5622 -2.5622 -1.5708 -1.5708 -1.5597 -1.5597 -1.5341 -1.5341 -1.2352 -1.2352 -1.1945 -1.1945 -1.1452 -1.1452 -0.8323 -0.8323 -0.6710 -0.6710 -0.6491 -0.6491 1.4186 1.4186 1.5546 1.5546 1.8130 1.8130 1.8355 1.8355 1.8823 1.8823 1.9080 1.9080 1.9227 1.9227 1.9248 1.9248 1.9879 1.9879 2.0019 2.0019 2.2947 2.2947 2.3062 2.3062 2.3442 2.3442 2.8661 2.8661 3.7926 3.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9971 0.9971 0.9173 0.9173 0.6270 0.6270 0.3631 0.3631 0.3284 0.3284 0.0047 0.0047 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1794 ( 12276 PWs) bands (ev): -77.3612 -77.3612 -77.3601 -77.3601 -47.0850 -47.0850 -47.0841 -47.0841 -45.9024 -45.9024 -45.9015 -45.9015 -45.8410 -45.8410 -45.8406 -45.8406 -20.4948 -20.4948 -20.3371 -20.3371 -20.2987 -20.2987 -20.2768 -20.2768 -20.1091 -20.1091 -20.1015 -20.1015 -9.8151 -9.8151 -9.7695 -9.7695 -4.1277 -4.1277 -3.5777 -3.5777 -3.4183 -3.4183 -3.2963 -3.2963 -2.9361 -2.9361 -2.9050 -2.9050 -2.5252 -2.5252 -2.4867 -2.4867 -2.4414 -2.4414 -1.8226 -1.8226 -1.7983 -1.7983 -1.4824 -1.4824 -1.2709 -1.2709 -1.1795 -1.1795 -1.0340 -1.0340 -0.8988 -0.8988 -0.7208 -0.7208 -0.6911 -0.6911 1.5164 1.5164 1.7107 1.7107 1.8236 1.8236 1.8410 1.8410 1.8443 1.8443 1.9183 1.9183 1.9266 1.9266 1.9690 1.9690 1.9987 1.9987 2.0936 2.0936 2.2435 2.2435 2.2660 2.2660 2.2993 2.2993 2.9981 2.9981 3.6224 3.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9957 0.9957 0.9945 0.9945 0.4407 0.4407 0.2993 0.2993 0.0186 0.0186 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3588 ( 12304 PWs) bands (ev): -77.3617 -77.3617 -77.3617 -77.3617 -47.0846 -47.0846 -47.0846 -47.0846 -45.9020 -45.9020 -45.9020 -45.9020 -45.8409 -45.8409 -45.8409 -45.8409 -20.4178 -20.4178 -20.4178 -20.4178 -20.2868 -20.2868 -20.2868 -20.2868 -20.1052 -20.1052 -20.1052 -20.1052 -9.7978 -9.7978 -9.7978 -9.7978 -3.7900 -3.7900 -3.7900 -3.7900 -3.2798 -3.2798 -3.2798 -3.2798 -3.0729 -3.0729 -3.0729 -3.0729 -2.2830 -2.2830 -2.2830 -2.2830 -2.0786 -2.0786 -2.0786 -2.0786 -2.0422 -2.0422 -2.0422 -2.0422 -1.0689 -1.0689 -1.0689 -1.0689 -0.9664 -0.9664 -0.9664 -0.9664 -0.7914 -0.7914 -0.7914 -0.7914 1.6818 1.6818 1.6818 1.6818 1.7579 1.7579 1.7579 1.7579 1.9235 1.9235 1.9235 1.9235 2.0028 2.0028 2.0028 2.0028 2.0419 2.0419 2.0419 2.0419 2.1739 2.1739 2.1739 2.1739 2.8023 2.8023 2.8023 2.8023 3.4717 3.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3494 0.3494 0.3494 0.3494 0.0016 0.0016 0.0016 0.0016 0.0001 0.0001 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 =-0.5000 0.1795 0.0000 ( 12286 PWs) bands (ev): -77.3618 -77.3618 -77.3603 -77.3603 -47.0850 -47.0850 -47.0841 -47.0841 -45.9024 -45.9024 -45.9016 -45.9016 -45.8411 -45.8411 -45.8407 -45.8407 -20.4951 -20.4951 -20.3399 -20.3399 -20.2947 -20.2947 -20.2776 -20.2776 -20.1091 -20.1091 -20.1015 -20.1015 -9.8152 -9.8152 -9.7695 -9.7695 -4.1317 -4.1317 -3.5801 -3.5801 -3.4205 -3.4205 -3.2977 -3.2977 -2.9492 -2.9492 -2.8829 -2.8829 -2.5280 -2.5280 -2.4715 -2.4715 -2.4413 -2.4413 -1.8291 -1.8291 -1.8094 -1.8094 -1.5102 -1.5102 -1.2772 -1.2772 -1.1453 -1.1453 -1.0320 -1.0320 -0.8991 -0.8991 -0.7239 -0.7239 -0.6871 -0.6871 1.5505 1.5505 1.6725 1.6725 1.8398 1.8398 1.8505 1.8505 1.8560 1.8560 1.9073 1.9073 1.9182 1.9182 1.9717 1.9717 2.0039 2.0039 2.0892 2.0892 2.2345 2.2345 2.2571 2.2571 2.2970 2.2970 3.0002 3.0002 3.6218 3.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9914 0.9914 0.9871 0.9871 0.6378 0.6378 0.4421 0.4421 0.0153 0.0153 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1795 0.1794 ( 12314 PWs) bands (ev): -77.3624 -77.3624 -77.3620 -77.3620 -47.0849 -47.0849 -47.0842 -47.0842 -45.9023 -45.9023 -45.9017 -45.9017 -45.8410 -45.8410 -45.8407 -45.8407 -20.4698 -20.4698 -20.3523 -20.3523 -20.3044 -20.3044 -20.2821 -20.2821 -20.1078 -20.1078 -20.1025 -20.1025 -9.8139 -9.8139 -9.7817 -9.7817 -4.0749 -4.0749 -3.6640 -3.6640 -3.3695 -3.3695 -3.2826 -3.2826 -3.0640 -3.0640 -2.7442 -2.7442 -2.4377 -2.4377 -2.3794 -2.3794 -2.2930 -2.2930 -2.0287 -2.0287 -1.5378 -1.5378 -1.5077 -1.5077 -1.4490 -1.4490 -1.4233 -1.4233 -1.0082 -1.0082 -0.9280 -0.9280 -0.8040 -0.8040 -0.6602 -0.6602 1.6624 1.6624 1.7264 1.7264 1.8080 1.8080 1.8251 1.8251 1.8580 1.8580 1.8944 1.8944 1.9156 1.9156 1.9270 1.9270 2.0201 2.0201 2.0849 2.0849 2.1584 2.1584 2.2405 2.2405 2.2690 2.2690 2.9885 2.9885 3.4189 3.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9987 0.9987 0.9851 0.9851 0.8204 0.8204 0.4898 0.4898 0.2939 0.2939 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1795-0.3588 ( 12316 PWs) bands (ev): -77.3624 -77.3624 -77.3624 -77.3624 -47.0846 -47.0846 -47.0846 -47.0846 -45.9020 -45.9020 -45.9020 -45.9020 -45.8409 -45.8409 -45.8409 -45.8409 -20.4086 -20.4086 -20.4086 -20.4086 -20.2962 -20.2962 -20.2962 -20.2962 -20.1050 -20.1050 -20.1050 -20.1050 -9.8032 -9.8032 -9.8032 -9.8032 -3.8917 -3.8917 -3.8917 -3.8917 -3.3310 -3.3310 -3.3310 -3.3310 -2.8423 -2.8423 -2.8423 -2.8423 -2.2898 -2.2898 -2.2898 -2.2898 -1.9654 -1.9654 -1.9654 -1.9654 -1.8909 -1.8909 -1.8909 -1.8909 -1.2595 -1.2595 -1.2595 -1.2595 -1.1667 -1.1667 -1.1667 -1.1667 -0.7059 -0.7059 -0.7059 -0.7059 1.7500 1.7500 1.7500 1.7500 1.7836 1.7836 1.7836 1.7836 1.8799 1.8799 1.8799 1.8799 1.9658 1.9658 1.9658 1.9658 2.0015 2.0015 2.0015 2.0015 2.1691 2.1691 2.1691 2.1691 2.5138 2.5138 2.5138 2.5138 3.6759 3.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9296 0.9296 0.9296 0.9296 0.0234 0.0234 0.0234 0.0234 0.0017 0.0017 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3590 0.0000 ( 12304 PWs) bands (ev): -77.3617 -77.3617 -77.3617 -77.3617 -47.0846 -47.0846 -47.0846 -47.0846 -45.9020 -45.9020 -45.9020 -45.9020 -45.8409 -45.8409 -45.8409 -45.8409 -20.4190 -20.4190 -20.4190 -20.4190 -20.2855 -20.2855 -20.2855 -20.2855 -20.1052 -20.1052 -20.1052 -20.1052 -9.7980 -9.7980 -9.7980 -9.7980 -3.7991 -3.7991 -3.7991 -3.7991 -3.2897 -3.2897 -3.2897 -3.2897 -3.0535 -3.0535 -3.0535 -3.0535 -2.2217 -2.2217 -2.2217 -2.2217 -2.1135 -2.1135 -2.1135 -2.1135 -2.0848 -2.0848 -2.0848 -2.0848 -1.0518 -1.0518 -1.0518 -1.0518 -0.9766 -0.9766 -0.9766 -0.9766 -0.7847 -0.7847 -0.7847 -0.7847 1.7073 1.7073 1.7073 1.7073 1.7737 1.7737 1.7737 1.7737 1.9240 1.9240 1.9240 1.9240 1.9783 1.9783 1.9783 1.9783 2.0838 2.0838 2.0838 2.0838 2.1178 2.1178 2.1178 2.1178 2.8135 2.8135 2.8135 2.8135 3.4665 3.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3410 0.3410 0.3410 0.3410 0.0095 0.0095 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3590 0.1794 ( 12312 PWs) bands (ev): -77.3622 -77.3622 -77.3622 -77.3622 -47.0846 -47.0846 -47.0846 -47.0846 -45.9020 -45.9020 -45.9020 -45.9020 -45.8409 -45.8409 -45.8409 -45.8409 -20.4094 -20.4094 -20.4094 -20.4094 -20.2955 -20.2955 -20.2955 -20.2955 -20.1050 -20.1050 -20.1050 -20.1050 -9.8033 -9.8033 -9.8033 -9.8033 -3.8955 -3.8955 -3.8955 -3.8955 -3.3319 -3.3319 -3.3319 -3.3319 -2.8369 -2.8369 -2.8369 -2.8369 -2.2739 -2.2739 -2.2739 -2.2739 -1.9769 -1.9769 -1.9769 -1.9769 -1.9083 -1.9083 -1.9083 -1.9083 -1.2470 -1.2470 -1.2470 -1.2470 -1.1686 -1.1686 -1.1686 -1.1686 -0.7049 -0.7049 -0.7049 -0.7049 1.7678 1.7678 1.7678 1.7678 1.7903 1.7903 1.7903 1.7903 1.8875 1.8875 1.8875 1.8875 1.9492 1.9492 1.9492 1.9492 2.0043 2.0043 2.0043 2.0043 2.1535 2.1535 2.1535 2.1535 2.5183 2.5183 2.5183 2.5183 3.6759 3.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.8830 0.8830 0.8830 0.8830 0.0751 0.0751 0.0751 0.0751 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3590-0.3588 ( 12328 PWs) bands (ev): -77.3629 -77.3629 -77.3629 -77.3629 -47.0846 -47.0846 -47.0846 -47.0846 -45.9020 -45.9020 -45.9020 -45.9020 -45.8409 -45.8409 -45.8409 -45.8409 -20.3977 -20.3977 -20.3977 -20.3977 -20.3075 -20.3075 -20.3075 -20.3075 -20.1049 -20.1049 -20.1049 -20.1049 -9.8087 -9.8087 -9.8087 -9.8087 -3.9721 -3.9721 -3.9721 -3.9721 -3.3443 -3.3443 -3.3443 -3.3443 -2.6599 -2.6599 -2.6599 -2.6599 -2.2917 -2.2917 -2.2917 -2.2917 -1.6795 -1.6795 -1.6795 -1.6795 -1.6373 -1.6373 -1.6373 -1.6373 -1.5977 -1.5977 -1.5977 -1.5977 -1.4623 -1.4623 -1.4623 -1.4623 -0.6611 -0.6611 -0.6611 -0.6611 1.8181 1.8181 1.8181 1.8181 1.8458 1.8458 1.8458 1.8458 1.8817 1.8817 1.8817 1.8817 1.8897 1.8897 1.8897 1.8897 1.9019 1.9019 1.9019 1.9019 2.1717 2.1717 2.1717 2.1717 2.3008 2.3008 2.3008 2.3008 3.8088 3.8088 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 0.9992 0.9992 0.9992 0.9992 0.9939 0.9939 0.9939 0.9939 0.9208 0.9208 0.9208 0.9208 0.8654 0.8654 0.8654 0.8654 0.7245 0.7245 0.7245 0.7245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9150 ev ! total energy = -741.66911189 Ry Harris-Foulkes estimate = -741.66911189 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -512.09125361 Ry hartree contribution = 283.33589752 Ry xc contribution = -112.00638984 Ry ewald contribution = -400.90505412 Ry smearing contrib. (-TS) = -0.00231185 Ry convergence has been achieved in 44 iterations Writing output data file MnNF3.save init_run : 11.45s CPU 5.95s WALL ( 1 calls) electrons : 1073.80s CPU 581.66s WALL ( 1 calls) Called by init_run: wfcinit : 10.64s CPU 5.48s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 899.32s CPU 490.46s WALL ( 44 calls) sum_band : 167.52s CPU 87.44s WALL ( 44 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 45 calls) v_h : 0.03s CPU 0.01s WALL ( 45 calls) v_xc : 0.44s CPU 0.22s WALL ( 45 calls) newd : 5.29s CPU 2.81s WALL ( 45 calls) mix_rho : 0.78s CPU 0.41s WALL ( 44 calls) Called by c_bands: init_us_2 : 5.04s CPU 2.67s WALL ( 3204 calls) cegterg : 857.88s CPU 468.90s WALL ( 1584 calls) Called by sum_band: sum_band:bec : 4.74s CPU 2.53s WALL ( 1584 calls) addusdens : 1.17s CPU 0.75s WALL ( 44 calls) Called by *egterg: h_psi : 582.99s CPU 309.91s WALL ( 4008 calls) s_psi : 38.09s CPU 20.20s WALL ( 4008 calls) g_psi : 1.55s CPU 0.78s WALL ( 2388 calls) cdiaghg : 94.56s CPU 59.13s WALL ( 3972 calls) cegterg:over : 45.75s CPU 26.71s WALL ( 2388 calls) cegterg:upda : 31.02s CPU 16.92s WALL ( 2388 calls) cegterg:last : 15.52s CPU 10.00s WALL ( 1584 calls) cdiaghg:chol : 5.46s CPU 3.41s WALL ( 3972 calls) cdiaghg:inve : 3.47s CPU 2.25s WALL ( 3972 calls) cdiaghg:para : 5.84s CPU 3.86s WALL ( 7944 calls) Called by h_psi: h_psi:vloc : 479.46s CPU 254.98s WALL ( 4008 calls) h_psi:vnl : 99.98s CPU 53.01s WALL ( 4008 calls) add_vuspsi : 51.56s CPU 27.29s WALL ( 4008 calls) General routines calbec : 72.19s CPU 37.84s WALL ( 5592 calls) fft : 0.92s CPU 0.49s WALL ( 1379 calls) ffts : 0.30s CPU 0.13s WALL ( 356 calls) fftw : 565.32s CPU 299.91s WALL ( 1624384 calls) interpolate : 0.54s CPU 0.26s WALL ( 356 calls) Parallel routines fft_scatter : 284.25s CPU 151.15s WALL ( 1626119 calls) PWSCF : 18m13.01s CPU 9m58.42s WALL This run was terminated on: 18:35:31 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=