Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:26 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 43 19 5 1819 523 85 Max 44 20 6 1826 546 92 Sum 1583 705 213 65633 19381 3191 bravais-lattice index = 14 lattice parameter (alat) = 5.2534 a.u. unit-cell volume = 431.0497 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 5.253438 celldm(2)= 1.658633 celldm(3)= 1.792446 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 1.658633 0.000000 ) a(3) = ( 0.000000 0.000000 1.792446 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.602906 -0.000000 ) b(3) = ( 0.000000 0.000000 0.557897 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8293165 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8293165 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8293165 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8293165 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1115794), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2231587), wk = 0.0088889 k( 4) = ( 0.0000000 0.1205812 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1205812 0.1115794), wk = 0.0177778 k( 6) = ( 0.0000000 0.1205812 0.2231587), wk = 0.0177778 k( 7) = ( 0.0000000 0.2411624 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2411624 0.1115794), wk = 0.0177778 k( 9) = ( 0.0000000 0.2411624 0.2231587), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1115794), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2231587), wk = 0.0177778 k( 13) = ( 0.1111111 0.1205812 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1205812 0.1115794), wk = 0.0355556 k( 15) = ( 0.1111111 0.1205812 0.2231587), wk = 0.0355556 k( 16) = ( 0.1111111 0.2411624 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2411624 0.1115794), wk = 0.0355556 k( 18) = ( 0.1111111 0.2411624 0.2231587), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1115794), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2231587), wk = 0.0177778 k( 22) = ( 0.2222222 0.1205812 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1205812 0.1115794), wk = 0.0355556 k( 24) = ( 0.2222222 0.1205812 0.2231587), wk = 0.0355556 k( 25) = ( 0.2222222 0.2411624 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2411624 0.1115794), wk = 0.0355556 k( 27) = ( 0.2222222 0.2411624 0.2231587), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1115794), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2231587), wk = 0.0177778 k( 31) = ( 0.3333333 0.1205812 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1205812 0.1115794), wk = 0.0355556 k( 33) = ( 0.3333333 0.1205812 0.2231587), wk = 0.0355556 k( 34) = ( 0.3333333 0.2411624 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2411624 0.1115794), wk = 0.0355556 k( 36) = ( 0.3333333 0.2411624 0.2231587), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1115794), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2231587), wk = 0.0177778 k( 40) = ( 0.4444444 0.1205812 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1205812 0.1115794), wk = 0.0355556 k( 42) = ( 0.4444444 0.1205812 0.2231587), wk = 0.0355556 k( 43) = ( 0.4444444 0.2411624 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2411624 0.1115794), wk = 0.0355556 k( 45) = ( 0.4444444 0.2411624 0.2231587), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 65633 G-vectors FFT dimensions: ( 36, 60, 64) Smooth grid: 19381 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 146, 56) NL pseudopotentials 0.15 Mb ( 73, 136) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1824) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 146, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 45.99700, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 7.2 secs total energy = -365.52750265 Ry Harris-Foulkes estimate = -366.88311753 Ry estimated scf accuracy < 1.66090529 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.6 secs total energy = -365.54396700 Ry Harris-Foulkes estimate = -368.85836786 Ry estimated scf accuracy < 9.64354159 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.3 secs total energy = -366.59495070 Ry Harris-Foulkes estimate = -366.64721516 Ry estimated scf accuracy < 0.16072474 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 total cpu time spent up to now is 22.2 secs total energy = -366.63678719 Ry Harris-Foulkes estimate = -366.64311736 Ry estimated scf accuracy < 0.01438019 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 5.5 total cpu time spent up to now is 28.2 secs total energy = -366.63806394 Ry Harris-Foulkes estimate = -366.64326910 Ry estimated scf accuracy < 0.01372331 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 2.1 total cpu time spent up to now is 31.7 secs total energy = -366.64119025 Ry Harris-Foulkes estimate = -366.64146743 Ry estimated scf accuracy < 0.00208191 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 2.0 total cpu time spent up to now is 34.9 secs total energy = -366.64110968 Ry Harris-Foulkes estimate = -366.64134033 Ry estimated scf accuracy < 0.00084541 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.0 total cpu time spent up to now is 38.1 secs total energy = -366.64121720 Ry Harris-Foulkes estimate = -366.64121907 Ry estimated scf accuracy < 0.00002021 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 4.4 total cpu time spent up to now is 43.6 secs total energy = -366.64122767 Ry Harris-Foulkes estimate = -366.64122850 Ry estimated scf accuracy < 0.00000919 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46.4 secs total energy = -366.64122607 Ry Harris-Foulkes estimate = -366.64122789 Ry estimated scf accuracy < 0.00000740 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.5 total cpu time spent up to now is 49.4 secs total energy = -366.64122657 Ry Harris-Foulkes estimate = -366.64122678 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 54.4 secs total energy = -366.64122683 Ry Harris-Foulkes estimate = -366.64122684 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.7 secs total energy = -366.64122682 Ry Harris-Foulkes estimate = -366.64122683 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 2.3 total cpu time spent up to now is 61.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2425 PWs) bands (ev): -35.8196 -35.8196 -35.7374 -35.7374 -13.3126 -13.3126 -13.0872 -13.0872 -11.4577 -11.4577 -11.0811 -11.0811 -10.7975 -10.7975 -10.7572 -10.7572 10.2513 10.2513 12.2360 12.2360 12.7389 12.7389 13.1716 13.1716 13.2742 13.2742 15.3912 15.3912 15.4686 15.4686 15.9239 15.9239 16.4028 16.4028 16.4447 16.4447 16.6195 16.6195 17.1143 17.1143 17.7198 17.7198 18.1013 18.1013 18.2251 18.2251 18.9558 18.9558 19.6079 19.6079 21.5123 21.5123 22.3838 22.3838 22.4705 22.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1116 ( 2397 PWs) bands (ev): -35.8182 -35.8182 -35.7374 -35.7374 -13.3115 -13.3115 -13.0929 -13.0929 -11.4533 -11.4533 -11.0934 -11.0934 -10.7973 -10.7973 -10.7598 -10.7598 10.5645 10.5645 12.3586 12.3586 12.8536 12.8536 13.3548 13.3548 13.3686 13.3686 15.1218 15.1218 15.6144 15.6144 15.8666 15.8666 16.3036 16.3036 16.5161 16.5161 16.6043 16.6043 17.1314 17.1314 17.5041 17.5041 17.8019 17.8019 18.0962 18.0962 18.7998 18.7998 18.9133 18.9133 21.7568 21.7568 22.1295 22.1295 22.3081 22.3081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2232 ( 2424 PWs) bands (ev): -35.8172 -35.8172 -35.7383 -35.7383 -13.3094 -13.3094 -13.1024 -13.1024 -11.4455 -11.4455 -11.1142 -11.1142 -10.7969 -10.7969 -10.7642 -10.7642 11.2807 11.2807 12.3935 12.3935 13.1202 13.1202 13.5046 13.5046 13.8130 13.8130 14.5804 14.5804 15.5815 15.5815 15.8518 15.8518 16.0896 16.0896 16.5318 16.5318 16.7362 16.7362 16.9280 16.9280 17.2227 17.2227 17.5732 17.5732 17.8778 17.8778 18.3907 18.3907 18.6070 18.6070 20.2211 20.2211 21.5552 21.5552 21.9230 21.9230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1206-0.0000 ( 2417 PWs) bands (ev): -35.8114 -35.8114 -35.7447 -35.7447 -13.2961 -13.2961 -13.1142 -13.1142 -11.4248 -11.4248 -11.1241 -11.1241 -10.7880 -10.7880 -10.7591 -10.7591 10.6263 10.6263 12.1430 12.1430 12.8854 12.8854 12.9125 12.9125 13.7984 13.7984 14.8698 14.8698 15.5832 15.5832 15.7670 15.7670 16.1541 16.1541 16.5868 16.5868 16.6197 16.6197 17.1912 17.1912 17.6240 17.6240 17.7745 17.7745 18.6750 18.6750 19.1049 19.1049 19.4146 19.4146 21.4259 21.4259 22.1430 22.1430 22.5351 22.5351 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 0.8592 0.8592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1206 0.1116 ( 2422 PWs) bands (ev): -35.8107 -35.8107 -35.7449 -35.7449 -13.2961 -13.2961 -13.1197 -13.1197 -11.4219 -11.4219 -11.1347 -11.1347 -10.7877 -10.7877 -10.7602 -10.7602 10.9187 10.9187 12.2720 12.2720 12.9918 12.9918 13.1153 13.1153 13.8989 13.8989 14.7851 14.7851 15.5877 15.5877 15.7079 15.7079 16.1944 16.1944 16.5298 16.5298 16.7002 16.7002 17.1535 17.1535 17.4572 17.4572 17.6537 17.6537 18.0148 18.0148 18.7083 18.7083 19.4116 19.4116 21.3751 21.3751 21.8578 21.8578 22.1727 22.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1206 0.2232 ( 2420 PWs) bands (ev): -35.8094 -35.8094 -35.7453 -35.7453 -13.2959 -13.2959 -13.1288 -13.1288 -11.4167 -11.4167 -11.1525 -11.1525 -10.7871 -10.7871 -10.7623 -10.7623 11.5479 11.5479 12.4115 12.4115 13.2678 13.2678 13.4515 13.4515 14.1815 14.1815 14.5569 14.5569 15.2832 15.2832 15.7232 15.7232 16.1199 16.1199 16.3994 16.3994 16.8610 16.8610 17.0234 17.0234 17.3046 17.3046 17.4486 17.4486 17.5556 17.5556 17.9738 17.9738 19.2929 19.2929 20.2055 20.2055 21.3432 21.3432 21.6084 21.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2412-0.0000 ( 2422 PWs) bands (ev): -35.7903 -35.7903 -35.7648 -35.7648 -13.2481 -13.2481 -13.1789 -13.1789 -11.3380 -11.3380 -11.2252 -11.2252 -10.7729 -10.7729 -10.7638 -10.7638 11.4863 11.4863 12.0078 12.0078 13.0507 13.0507 13.2468 13.2468 13.7073 13.7073 14.0195 14.0195 15.5298 15.5298 15.8229 15.8229 16.0084 16.0084 16.2676 16.2676 16.9066 16.9066 17.2143 17.2143 17.3965 17.3965 17.5525 17.5525 18.5924 18.5924 19.9451 19.9451 20.0424 20.0424 20.3005 20.3005 21.8497 21.8497 21.9661 21.9661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2412 0.1116 ( 2431 PWs) bands (ev): -35.7900 -35.7900 -35.7648 -35.7648 -13.2506 -13.2506 -13.1835 -13.1835 -11.3392 -11.3392 -11.2316 -11.2316 -10.7721 -10.7721 -10.7630 -10.7630 11.7199 11.7199 12.1733 12.1733 13.2253 13.2253 13.4268 13.4268 13.7459 13.7459 14.1214 14.1214 15.3989 15.3989 15.8054 15.8054 16.0930 16.0930 16.2713 16.2713 16.9353 16.9353 17.1833 17.1833 17.2849 17.2849 17.4805 17.4805 18.0460 18.0460 18.9407 18.9407 20.2118 20.2118 20.4587 20.4587 21.5178 21.5178 21.8436 21.8436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2412 0.2232 ( 2416 PWs) bands (ev): -35.7891 -35.7891 -35.7645 -35.7645 -13.2545 -13.2545 -13.1908 -13.1908 -11.3409 -11.3409 -11.2420 -11.2420 -10.7706 -10.7706 -10.7618 -10.7618 12.1323 12.1323 12.4460 12.4460 13.4997 13.4997 13.6556 13.6556 14.1401 14.1401 14.5842 14.5842 15.0522 15.0522 15.5331 15.5331 16.1580 16.1580 16.2794 16.2794 16.8879 16.8879 17.0148 17.0148 17.2441 17.2441 17.2963 17.2963 17.4064 17.4064 17.6831 17.6831 20.0505 20.0505 20.2725 20.2725 21.0551 21.0551 21.4366 21.4366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2421 PWs) bands (ev): -35.8025 -35.8025 -35.7209 -35.7209 -13.3265 -13.3265 -13.1123 -13.1123 -11.4399 -11.4399 -11.0699 -11.0699 -10.9111 -10.9111 -10.8643 -10.8643 10.6009 10.6009 12.6089 12.6089 13.0348 13.0348 13.2212 13.2212 13.4682 13.4682 15.1669 15.1669 15.4724 15.4724 15.7522 15.7522 16.1337 16.1337 16.4845 16.4845 16.5199 16.5199 16.8877 16.8877 17.8171 17.8171 18.3201 18.3201 18.5936 18.5936 18.6382 18.6382 19.2128 19.2128 21.5643 21.5643 22.0042 22.0042 22.2832 22.2832 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1116 ( 2427 PWs) bands (ev): -35.8019 -35.8019 -35.7212 -35.7212 -13.3249 -13.3249 -13.1173 -13.1173 -11.4351 -11.4351 -11.0820 -11.0820 -10.9105 -10.9105 -10.8661 -10.8661 10.9015 10.9015 12.7373 12.7373 13.1371 13.1371 13.4012 13.4012 13.5184 13.5184 14.9856 14.9856 15.4692 15.4692 15.6705 15.6705 16.1107 16.1107 16.2625 16.2625 16.4273 16.4273 16.8624 16.8624 17.8124 17.8124 18.2224 18.2224 18.5036 18.5036 18.6535 18.6535 18.8439 18.8439 21.1930 21.1930 21.6533 21.6533 22.1171 22.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2232 ( 2419 PWs) bands (ev): -35.8003 -35.8003 -35.7218 -35.7218 -13.3221 -13.3221 -13.1257 -13.1257 -11.4265 -11.4265 -11.1022 -11.1022 -10.9096 -10.9096 -10.8692 -10.8692 11.6091 11.6091 12.7711 12.7711 13.3430 13.3430 13.6726 13.6726 13.8416 13.8416 14.4531 14.4531 15.3265 15.3265 15.4552 15.4552 15.8385 15.8385 16.0379 16.0379 16.3458 16.3458 16.8343 16.8343 17.9606 17.9606 18.1594 18.1594 18.3499 18.3499 18.4501 18.4501 18.7558 18.7558 20.4456 20.4456 21.5125 21.5125 21.6172 21.6172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1206-0.0000 ( 2424 PWs) bands (ev): -35.7948 -35.7948 -35.7282 -35.7282 -13.3102 -13.3102 -13.1374 -13.1374 -11.4091 -11.4091 -11.1168 -11.1168 -10.8963 -10.8963 -10.8643 -10.8643 10.9634 10.9634 12.4987 12.4987 13.0865 13.0865 13.1753 13.1753 13.9236 13.9236 14.8393 14.8393 15.3286 15.3286 15.6517 15.6517 15.9217 15.9217 16.3916 16.3916 16.5529 16.5529 16.9346 16.9346 17.7759 17.7759 18.2303 18.2303 18.5699 18.5699 18.9635 18.9635 19.4322 19.4322 21.1516 21.1516 21.7811 21.7811 22.2036 22.2036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1206 0.1116 ( 2411 PWs) bands (ev): -35.7937 -35.7937 -35.7285 -35.7285 -13.3097 -13.3097 -13.1422 -13.1422 -11.4060 -11.4060 -11.1273 -11.1273 -10.8959 -10.8959 -10.8641 -10.8641 11.2415 11.2415 12.6265 12.6265 13.2424 13.2424 13.2978 13.2978 13.9736 13.9736 14.6911 14.6911 15.3502 15.3502 15.5918 15.5918 15.8745 15.8745 16.2937 16.2937 16.6562 16.6562 16.8841 16.8841 17.5833 17.5833 18.1529 18.1529 18.2670 18.2670 18.6678 18.6678 19.4184 19.4184 21.0040 21.0040 21.2981 21.2981 22.2441 22.2441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1206 0.2232 ( 2422 PWs) bands (ev): -35.7927 -35.7927 -35.7290 -35.7290 -13.3088 -13.3088 -13.1501 -13.1501 -11.4005 -11.4005 -11.1446 -11.1446 -10.8951 -10.8951 -10.8643 -10.8643 11.8638 11.8638 12.7687 12.7687 13.4576 13.4576 13.6227 13.6227 14.1334 14.1334 14.4211 14.4211 15.1722 15.1722 15.4244 15.4244 15.8175 15.8175 16.1433 16.1433 16.3434 16.3434 16.7838 16.7838 17.7074 17.7074 17.9443 17.9443 18.1121 18.1121 18.3278 18.3278 19.4041 19.4041 20.3982 20.3982 21.0187 21.0187 21.6690 21.6690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2412-0.0000 ( 2419 PWs) bands (ev): -35.7737 -35.7737 -35.7482 -35.7482 -13.2638 -13.2638 -13.1980 -13.1980 -11.3270 -11.3270 -11.2182 -11.2182 -10.8776 -10.8776 -10.8657 -10.8657 11.8194 11.8194 12.3635 12.3635 13.2433 13.2433 13.5167 13.5167 13.7826 13.7826 14.1504 14.1504 15.3527 15.3527 15.4678 15.4678 15.8567 15.8567 16.0857 16.0857 16.5303 16.5303 16.9095 16.9095 17.6877 17.6877 18.0380 18.0380 18.9675 18.9675 19.3105 19.3105 19.8985 19.8985 20.3578 20.3578 21.6131 21.6131 21.8819 21.8819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2412 0.1116 ( 2415 PWs) bands (ev): -35.7732 -35.7732 -35.7482 -35.7482 -13.2656 -13.2656 -13.2018 -13.2018 -11.3285 -11.3285 -11.2249 -11.2249 -10.8759 -10.8759 -10.8636 -10.8636 12.0371 12.0371 12.5164 12.5164 13.3934 13.3934 13.6314 13.6314 13.8061 13.8061 14.2081 14.2081 15.2712 15.2712 15.4458 15.4458 15.8449 15.8449 16.1489 16.1489 16.5703 16.5703 16.9458 16.9458 17.5032 17.5032 17.9746 17.9746 18.4145 18.4145 18.6460 18.6460 20.0161 20.0161 20.5085 20.5085 21.3205 21.3205 21.9528 21.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2412 0.2232 ( 2414 PWs) bands (ev): -35.7724 -35.7724 -35.7482 -35.7482 -13.2685 -13.2685 -13.2081 -13.2081 -11.3306 -11.3306 -11.2356 -11.2356 -10.8730 -10.8730 -10.8605 -10.8605 12.4417 12.4417 12.7763 12.7763 13.6075 13.6075 13.6994 13.6994 14.1665 14.1665 14.4909 14.4909 15.0021 15.0021 15.3449 15.3449 15.8020 15.8020 16.2108 16.2108 16.4949 16.4949 16.6768 16.6768 17.1602 17.1602 17.6695 17.6695 18.0277 18.0277 18.1522 18.1522 20.1492 20.1492 20.4442 20.4442 21.1455 21.1455 21.5363 21.5363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2414 PWs) bands (ev): -35.7594 -35.7594 -35.6785 -35.6785 -13.3740 -13.3740 -13.1933 -13.1933 -11.3950 -11.3950 -11.1765 -11.1765 -11.1382 -11.1382 -11.0070 -11.0070 11.5449 11.5449 13.2658 13.2658 13.5408 13.5408 13.7808 13.7808 13.9379 13.9379 14.6557 14.6557 15.0661 15.0661 15.5879 15.5879 15.7213 15.7213 16.2396 16.2396 16.3436 16.3436 16.8432 16.8432 17.4274 17.4274 17.7868 17.7868 19.0886 19.0886 19.3428 19.3428 19.8172 19.8172 20.8514 20.8514 21.2766 21.2766 22.1151 22.1151 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 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1116 ( 2416 PWs) bands (ev): -35.7587 -35.7587 -35.6791 -35.6791 -13.3715 -13.3715 -13.1964 -13.1964 -11.3890 -11.3890 -11.1761 -11.1761 -11.1422 -11.1422 -11.0132 -11.0132 11.7773 11.7773 13.3564 13.3564 13.6156 13.6156 13.8298 13.8298 13.9285 13.9285 14.5110 14.5110 15.0261 15.0261 15.3979 15.3979 15.7971 15.7971 15.8721 15.8721 16.2427 16.2427 16.5482 16.5482 17.9036 17.9036 18.2460 18.2460 18.8716 18.8716 19.3175 19.3175 19.7853 19.7853 20.5403 20.5403 21.1299 21.1299 22.1107 22.1107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2232 ( 2420 PWs) bands (ev): -35.7576 -35.7576 -35.6798 -35.6798 -13.3673 -13.3673 -13.2016 -13.2016 -11.3785 -11.3785 -11.1757 -11.1757 -11.1491 -11.1491 -11.0232 -11.0232 12.3636 12.3636 13.5272 13.5272 13.6532 13.6532 13.8361 13.8361 13.9939 13.9939 14.1888 14.1888 14.7929 14.7929 15.1821 15.1821 15.2518 15.2518 15.8474 15.8474 16.0901 16.0901 16.4579 16.4579 18.4984 18.4984 18.5697 18.5697 19.0835 19.0835 19.3264 19.3264 19.8033 19.8033 20.7655 20.7655 20.8239 20.8239 21.5440 21.5440 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 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1206-0.0000 ( 2416 PWs) bands (ev): -35.7516 -35.7516 -35.6861 -35.6861 -13.3590 -13.3590 -13.2129 -13.2129 -11.3769 -11.3769 -11.2015 -11.2015 -11.1200 -11.1200 -11.0168 -11.0168 11.8406 11.8406 13.2394 13.2394 13.5981 13.5981 13.8661 13.8661 14.1751 14.1751 14.4917 14.4917 15.1492 15.1492 15.1961 15.1961 15.6452 15.6452 15.9784 15.9784 16.1208 16.1208 16.7414 16.7414 17.7233 17.7233 18.1667 18.1667 19.0270 19.0270 19.3398 19.3398 19.8789 19.8789 20.8692 20.8692 21.1203 21.1203 21.5724 21.5724 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1206 0.1116 ( 2419 PWs) bands (ev): -35.7510 -35.7510 -35.6866 -35.6866 -13.3574 -13.3574 -13.2158 -13.2158 -11.3742 -11.3742 -11.2046 -11.2046 -11.1207 -11.1207 -11.0180 -11.0180 12.0297 12.0297 13.3384 13.3384 13.6191 13.6191 13.9012 13.9012 14.1428 14.1428 14.3539 14.3539 14.9959 14.9959 15.2847 15.2847 15.5779 15.5779 15.8331 15.8331 16.2298 16.2298 16.7325 16.7325 17.6233 17.6233 18.4410 18.4410 18.9130 18.9130 19.3198 19.3198 19.8410 19.8410 20.5004 20.5004 21.0582 21.0582 21.7829 21.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1206 0.2232 ( 2423 PWs) bands (ev): -35.7500 -35.7500 -35.6873 -35.6873 -13.3546 -13.3546 -13.2207 -13.2207 -11.3695 -11.3695 -11.2107 -11.2107 -11.1207 -11.1207 -11.0206 -11.0206 12.4901 12.4901 13.5089 13.5089 13.6235 13.6235 13.8697 13.8697 13.9944 13.9944 14.3142 14.3142 14.7664 14.7664 15.2156 15.2156 15.4634 15.4634 15.7189 15.7189 16.0941 16.0941 16.4951 16.4951 18.0295 18.0295 18.7598 18.7598 18.9928 18.9928 19.2975 19.2975 20.0360 20.0360 20.3591 20.3591 21.0187 21.0187 21.7071 21.7072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2412-0.0000 ( 2416 PWs) bands (ev): -35.7312 -35.7312 -35.7061 -35.7061 -13.3175 -13.3175 -13.2619 -13.2619 -11.3275 -11.3275 -11.2590 -11.2590 -11.0838 -11.0838 -11.0425 -11.0425 12.5933 12.5933 13.1801 13.1801 13.7141 13.7141 13.9626 13.9626 14.1639 14.1639 14.3227 14.3227 14.9047 14.9047 15.1242 15.1242 15.4502 15.4502 15.6983 15.6983 15.9171 15.9171 16.5709 16.5709 18.0172 18.0172 18.3818 18.3818 19.2339 19.2339 19.2931 19.2931 19.8587 19.8587 20.4961 20.4961 21.3446 21.3446 21.4326 21.4326 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2412 0.1116 ( 2412 PWs) bands (ev): -35.7308 -35.7308 -35.7062 -35.7062 -13.3179 -13.3179 -13.2639 -13.2639 -11.3308 -11.3308 -11.2654 -11.2654 -11.0790 -11.0790 -11.0379 -11.0379 12.6692 12.6692 13.2097 13.2097 13.6893 13.6893 13.8703 13.8703 14.2004 14.2004 14.3687 14.3687 14.9270 14.9270 15.0898 15.0898 15.5013 15.5013 15.7125 15.7125 16.0698 16.0698 16.7518 16.7518 17.7101 17.7101 18.2368 18.2368 19.0720 19.0720 19.2398 19.2398 19.9034 19.9034 20.5279 20.5279 21.2812 21.2812 21.6630 21.6630 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 0.9856 0.9856 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2412 0.2232 ( 2413 PWs) bands (ev): -35.7303 -35.7303 -35.7063 -35.7063 -13.3183 -13.3183 -13.2672 -13.2672 -11.3357 -11.3357 -11.2753 -11.2753 -11.0711 -11.0711 -11.0314 -11.0314 12.8380 12.8380 13.2571 13.2571 13.6411 13.6411 13.8386 13.8386 14.2447 14.2447 14.4821 14.4821 14.8275 14.8275 15.0848 15.0848 15.3488 15.3488 15.6637 15.6637 16.3507 16.3507 16.9134 16.9134 17.4413 17.4413 18.1362 18.1362 18.9724 18.9724 19.2242 19.2242 20.3862 20.3862 20.8633 20.8633 21.2987 21.2987 21.6104 21.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2420 PWs) bands (ev): -35.7097 -35.7097 -35.6302 -35.6302 -13.4542 -13.4542 -13.3193 -13.3193 -11.4350 -11.4350 -11.3599 -11.3599 -11.3401 -11.3401 -10.9744 -10.9744 12.7352 12.7352 13.3222 13.3222 13.9044 13.9044 14.1463 14.1463 14.3105 14.3105 14.5196 14.5196 14.8169 14.8169 15.5135 15.5135 15.6146 15.6146 16.1088 16.1088 16.1826 16.1826 16.8073 16.8073 17.1950 17.1950 17.6426 17.6426 18.9657 18.9657 19.7791 19.7791 20.5394 20.5394 20.7111 20.7111 21.9554 21.9554 21.9976 21.9976 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 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 0.1116 ( 2427 PWs) bands (ev): -35.7092 -35.7092 -35.6310 -35.6310 -13.4510 -13.4510 -13.3201 -13.3201 -11.4331 -11.4331 -11.3619 -11.3619 -11.3316 -11.3316 -10.9811 -10.9811 12.7463 12.7463 13.3052 13.3052 13.5938 13.5938 14.0128 14.0128 14.1613 14.1613 14.4546 14.4546 14.9982 14.9982 15.3669 15.3669 15.6900 15.6900 15.8729 15.8729 16.3905 16.3905 16.6318 16.6318 17.4260 17.4260 18.5273 18.5273 18.8844 18.8844 19.9461 19.9461 20.5982 20.5982 20.6298 20.6298 21.8434 21.8434 22.1897 22.1897 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 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 0.2232 ( 2424 PWs) bands (ev): -35.7084 -35.7084 -35.6318 -35.6318 -13.4457 -13.4457 -13.3215 -13.3215 -11.4299 -11.4299 -11.3640 -11.3640 -11.3183 -11.3183 -10.9927 -10.9927 12.8625 12.8625 13.1908 13.1908 13.3849 13.3849 13.7569 13.7569 13.8101 13.8101 14.4457 14.4457 14.7748 14.7748 15.2593 15.2593 15.7576 15.7576 16.0398 16.0398 16.3427 16.3427 16.5911 16.5911 18.1473 18.1473 18.7278 18.7278 19.7236 19.7236 20.3285 20.3285 20.4417 20.4417 21.1149 21.1149 21.8087 21.8087 21.9914 21.9914 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 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 0.1206-0.0000 ( 2424 PWs) bands (ev): -35.7021 -35.7021 -35.6381 -35.6381 -13.4413 -13.4413 -13.3321 -13.3321 -11.4420 -11.4420 -11.4139 -11.4139 -11.2538 -11.2538 -10.9953 -10.9953 12.8147 12.8147 13.4509 13.4509 13.9356 13.9356 14.0233 14.0233 14.3327 14.3327 14.5298 14.5298 14.9556 14.9556 15.3808 15.3808 15.6149 15.6149 15.7075 15.7075 16.2582 16.2582 16.6174 16.6174 17.1775 17.1775 18.1425 18.1425 18.8836 18.8836 19.8116 19.8116 20.3462 20.3462 21.0359 21.0359 21.5727 21.5727 22.0992 22.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1206 0.1116 ( 2425 PWs) bands (ev): -35.7018 -35.7018 -35.6384 -35.6384 -13.4388 -13.4388 -13.3328 -13.3328 -11.4428 -11.4428 -11.4133 -11.4133 -11.2471 -11.2471 -10.9991 -10.9991 12.7283 12.7283 13.3128 13.3128 13.6805 13.6805 14.0072 14.0072 14.2152 14.2152 14.4897 14.4897 14.8833 14.8833 15.1727 15.1727 15.7367 15.7367 15.9772 15.9772 16.2875 16.2875 16.6121 16.6121 17.6099 17.6099 18.6035 18.6035 18.9433 18.9433 19.8337 19.8337 20.5497 20.5497 20.9370 20.9370 21.6850 21.6850 22.0034 22.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1206 0.2232 ( 2419 PWs) bands (ev): -35.7010 -35.7010 -35.6391 -35.6391 -13.4345 -13.4345 -13.3340 -13.3340 -11.4433 -11.4433 -11.4129 -11.4129 -11.2358 -11.2358 -11.0056 -11.0056 12.6911 12.6911 13.1131 13.1131 13.3520 13.3520 13.8092 13.8092 13.9744 13.9744 14.4695 14.4695 14.8662 14.8662 15.1555 15.1555 15.6154 15.6154 16.1676 16.1676 16.3661 16.3661 16.6502 16.6502 18.5978 18.5978 19.0109 19.0109 19.4146 19.4146 20.1677 20.1677 20.5781 20.5781 21.2570 21.2570 21.6958 21.6958 21.8925 21.8925 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 0.9998 0.9998 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 0.2412-0.0000 ( 2422 PWs) bands (ev): -35.6823 -35.6823 -35.6580 -35.6580 -13.4076 -13.4076 -13.3658 -13.3658 -11.4525 -11.4525 -11.4413 -11.4413 -11.1482 -11.1482 -11.0559 -11.0559 13.1099 13.1099 13.4845 13.4845 13.7850 13.7850 13.9661 13.9661 14.4116 14.4116 14.7313 14.7313 14.9484 14.9484 15.1157 15.1157 15.4706 15.4706 15.7114 15.7114 16.0259 16.0259 16.4613 16.4613 17.4671 17.4671 18.1764 18.1764 19.1508 19.1508 20.0219 20.0219 20.1682 20.1682 20.5129 20.5129 21.5706 21.5706 22.2338 22.2339 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 0.1732 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2412 0.1116 ( 2415 PWs) bands (ev): -35.6822 -35.6822 -35.6580 -35.6580 -13.4064 -13.4064 -13.3659 -13.3659 -11.4550 -11.4550 -11.4429 -11.4429 -11.1418 -11.1418 -11.0536 -11.0536 12.9176 12.9176 13.3110 13.3110 13.5589 13.5589 13.6916 13.6916 14.3537 14.3537 14.6397 14.6397 14.8439 14.8439 15.1299 15.1299 15.6033 15.6033 16.0430 16.0430 16.3087 16.3087 16.8738 16.8738 17.5854 17.5854 18.4411 18.4411 19.2506 19.2506 20.0258 20.0258 20.3971 20.3971 20.7887 20.7887 21.5090 21.5090 22.0796 22.0796 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 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 0.2412 0.2232 ( 2417 PWs) bands (ev): -35.6820 -35.6820 -35.6582 -35.6582 -13.4045 -13.4045 -13.3661 -13.3661 -11.4585 -11.4585 -11.4458 -11.4458 -11.1313 -11.1313 -11.0502 -11.0502 12.7282 12.7282 13.0638 13.0638 13.2558 13.2558 13.4083 13.4083 14.1916 14.1916 14.4623 14.4623 14.6775 14.6775 15.0040 15.0040 16.0380 16.0380 16.2945 16.2945 16.7620 16.7620 17.0879 17.0879 18.2603 18.2603 18.8901 18.8901 19.7086 19.7086 20.3065 20.3065 20.8606 20.8606 21.0817 21.0817 21.5663 21.5663 21.8891 21.8891 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 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 = 0.4444-0.0000-0.0000 ( 2442 PWs) bands (ev): -35.6770 -35.6770 -35.5989 -35.5989 -13.5241 -13.5241 -13.4221 -13.4221 -11.5747 -11.5747 -11.4794 -11.4794 -11.3069 -11.3069 -10.9473 -10.9473 13.3029 13.3029 13.4894 13.4894 13.7255 13.7255 13.9215 13.9215 14.3553 14.3553 14.4608 14.4608 15.1036 15.1036 15.3803 15.3803 15.6497 15.6497 15.9927 15.9927 16.3441 16.3441 17.4097 17.4097 17.5337 17.5337 17.7600 17.7600 18.8202 18.8202 19.3083 19.3083 20.4196 20.4196 20.8681 20.8681 21.8100 21.8100 22.8080 22.8080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1116 ( 2430 PWs) bands (ev): -35.6765 -35.6765 -35.5993 -35.5993 -13.5206 -13.5206 -13.4214 -13.4214 -11.5716 -11.5716 -11.4802 -11.4802 -11.2980 -11.2980 -10.9530 -10.9530 13.1689 13.1689 13.2902 13.2902 13.3629 13.3629 13.8463 13.8463 13.9546 13.9546 14.2112 14.2112 14.9964 14.9964 15.4502 15.4502 15.9084 15.9084 16.3092 16.3092 16.6987 16.6987 17.0399 17.0399 17.8645 17.8645 18.7315 18.7315 18.9101 18.9101 19.7486 19.7486 20.3798 20.3798 21.0060 21.0060 22.0514 22.0514 22.8555 22.8555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2232 ( 2427 PWs) bands (ev): -35.6758 -35.6758 -35.6002 -35.6002 -13.5148 -13.5148 -13.4204 -13.4204 -11.5665 -11.5665 -11.4817 -11.4817 -11.2829 -11.2829 -10.9631 -10.9631 12.7965 12.7965 13.0544 13.0544 13.0927 13.0927 13.4761 13.4761 13.6180 13.6180 14.2064 14.2064 14.6579 14.6579 15.3722 15.3722 16.2926 16.2926 16.4295 16.4295 17.0495 17.0495 17.7123 17.7123 18.2698 18.2698 18.8788 18.8788 19.6545 19.6545 20.0725 20.0725 20.3155 20.3155 22.0824 22.0824 22.6120 22.6121 22.8499 22.8501 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 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 = 0.4444 0.1206-0.0000 ( 2424 PWs) bands (ev): -35.6693 -35.6693 -35.6065 -35.6065 -13.5130 -13.5130 -13.4303 -13.4303 -11.5751 -11.5751 -11.5140 -11.5140 -11.2440 -11.2440 -10.9687 -10.9687 13.2260 13.2260 13.3312 13.3312 13.7957 13.7957 14.0813 14.0813 14.2934 14.2934 14.3821 14.3821 14.8745 14.8745 15.4778 15.4778 15.6062 15.6062 16.2273 16.2273 16.5671 16.5671 17.0883 17.0883 17.3965 17.3965 18.0509 18.0509 18.8532 18.8532 19.4030 19.4030 20.2526 20.2526 21.3594 21.3594 21.6390 21.6390 21.9908 21.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1206 0.1116 ( 2433 PWs) bands (ev): -35.6693 -35.6693 -35.6069 -35.6069 -13.5099 -13.5099 -13.4296 -13.4296 -11.5732 -11.5732 -11.5145 -11.5145 -11.2358 -11.2358 -10.9720 -10.9720 12.9797 12.9797 13.0542 13.0542 13.4246 13.4246 14.0008 14.0008 14.1384 14.1384 14.3895 14.3895 14.8096 14.8096 14.9851 14.9851 15.7148 15.7148 16.5186 16.5186 17.0289 17.0289 17.4367 17.4367 17.8155 17.8155 18.7399 18.7399 19.0664 19.0664 19.5711 19.5711 20.5793 20.5793 21.2254 21.2254 21.7801 21.7801 22.0549 22.0549 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1206 0.2232 ( 2417 PWs) bands (ev): -35.6685 -35.6685 -35.6075 -35.6075 -13.5050 -13.5050 -13.4284 -13.4284 -11.5699 -11.5699 -11.5154 -11.5154 -11.2220 -11.2220 -10.9778 -10.9778 12.6470 12.6470 12.7900 12.7900 12.9871 12.9871 13.4679 13.4679 14.0060 14.0060 14.3334 14.3334 14.8145 14.8145 14.9207 14.9207 15.7327 15.7327 16.4702 16.4702 17.5719 17.5719 18.1533 18.1533 18.9642 18.9642 19.2137 19.2137 19.4541 19.4541 19.9599 19.9599 20.5975 20.5975 21.7777 21.7777 22.0176 22.0176 22.4560 22.4560 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 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 = 0.4444 0.2412-0.0000 ( 2433 PWs) bands (ev): -35.6503 -35.6503 -35.6263 -35.6263 -13.4851 -13.4851 -13.4535 -13.4535 -11.5719 -11.5719 -11.5540 -11.5540 -11.1326 -11.1326 -11.0329 -11.0329 13.1885 13.1885 13.2517 13.2517 13.6151 13.6151 13.8847 13.8847 14.3356 14.3356 14.5673 14.5673 15.0655 15.0655 15.2853 15.2853 15.5695 15.5695 15.9117 15.9117 17.0734 17.0734 17.2724 17.2724 17.5002 17.5002 17.8834 17.8834 19.1150 19.1150 19.7784 19.7784 19.9358 19.9358 20.2093 20.2093 22.1140 22.1140 22.8114 22.8114 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 0.7441 0.7441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2412 0.1116 ( 2426 PWs) bands (ev): -35.6501 -35.6501 -35.6264 -35.6264 -13.4832 -13.4832 -13.4524 -13.4524 -11.5718 -11.5718 -11.5545 -11.5545 -11.1263 -11.1263 -11.0308 -11.0308 12.9338 12.9338 13.0239 13.0239 13.3271 13.3271 13.5877 13.5877 14.1850 14.1850 14.4691 14.4691 14.6022 14.6022 15.0720 15.0720 15.7321 15.7321 16.6670 16.6670 17.4684 17.4684 17.8438 17.8438 17.9587 17.9587 18.6096 18.6096 19.2774 19.2774 19.8709 19.8709 20.1576 20.1576 20.4667 20.4667 22.0710 22.0710 22.5431 22.5431 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 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 = 0.4444 0.2412 0.2232 ( 2408 PWs) bands (ev): -35.6499 -35.6499 -35.6264 -35.6264 -13.4799 -13.4799 -13.4507 -13.4507 -11.5716 -11.5716 -11.5555 -11.5555 -11.1158 -11.1158 -11.0276 -11.0276 12.5900 12.5900 12.7137 12.7137 12.9701 12.9701 13.1708 13.1708 13.9940 13.9940 14.1665 14.1665 14.4049 14.4049 14.7770 14.7770 16.3196 16.3196 17.0133 17.0133 18.2313 18.2313 18.4925 18.4925 18.8120 18.8120 19.4562 19.4562 20.0556 20.0556 20.2156 20.2156 20.5230 20.5230 21.0366 21.0366 21.9095 21.9095 22.2277 22.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.1295 ev ! total energy = -366.64122683 Ry Harris-Foulkes estimate = -366.64122683 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.70644351 Ry hartree contribution = 37.12175746 Ry xc contribution = -84.67731710 Ry ewald contribution = -323.79204649 Ry smearing contrib. (-TS) = -0.00006421 Ry convergence has been achieved in 14 iterations Writing output data file NbPt.save init_run : 1.70s CPU 1.77s WALL ( 1 calls) electrons : 55.85s CPU 57.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.50s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.36s CPU 47.42s WALL ( 14 calls) sum_band : 8.32s CPU 8.50s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 1.14s CPU 1.17s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 1305 calls) cegterg : 44.46s CPU 45.37s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.68s CPU 2.66s WALL ( 630 calls) addusdens : 0.72s CPU 0.72s WALL ( 14 calls) Called by *egterg: h_psi : 25.17s CPU 25.67s WALL ( 2494 calls) s_psi : 2.18s CPU 2.19s WALL ( 2494 calls) g_psi : 0.03s CPU 0.05s WALL ( 1819 calls) cdiaghg : 14.79s CPU 15.09s WALL ( 2449 calls) cegterg:over : 1.19s CPU 1.23s WALL ( 1819 calls) cegterg:upda : 0.82s CPU 0.90s WALL ( 1819 calls) cegterg:last : 0.32s CPU 0.37s WALL ( 630 calls) cdiaghg:chol : 0.75s CPU 0.85s WALL ( 2449 calls) cdiaghg:inve : 0.50s CPU 0.53s WALL ( 2449 calls) cdiaghg:para : 0.84s CPU 0.89s WALL ( 4898 calls) Called by h_psi: h_psi:vloc : 20.60s CPU 21.13s WALL ( 2494 calls) h_psi:vnl : 4.49s CPU 4.47s WALL ( 2494 calls) add_vuspsi : 2.51s CPU 2.46s WALL ( 2494 calls) General routines calbec : 2.57s CPU 2.65s WALL ( 3124 calls) fft : 0.13s CPU 0.10s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 22.86s CPU 23.46s WALL ( 445044 calls) interpolate : 0.05s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 10.27s CPU 10.52s WALL ( 445609 calls) PWSCF : 1m 0.96s CPU 1m 3.96s WALL This run was terminated on: 20:55:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=