Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 44 44 12 2170 2170 320 Max 45 45 13 2175 2175 327 Sum 1597 1597 437 78245 78245 11587 bravais-lattice index = 14 lattice parameter (alat) = 6.9750 a.u. unit-cell volume = 553.7292 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.974979 celldm(2)= 1.000000 celldm(3)= 1.631807 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.631807 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.612818 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1532044), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3064088), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1532044), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.3064088), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1532044), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.3064088), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1532044), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.3064088), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1532044), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.3064088), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1532044), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.3064088), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1532044), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.3064088), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1532044), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.3064088), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1532044), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.3064088), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1532044), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.3064088), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1532044), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1532044), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1532044), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1532044), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1532044), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.3064088), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1532044), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1532044), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1532044), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.3064088), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1532044), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1532044), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1532044), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.3064088), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1532044), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1532044), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.3064088), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1532044), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1532044), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1532044), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.3064088), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1532044), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1532044), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.3064088), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 Dense grid: 78245 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 584, 40) NL pseudopotentials 0.73 Mb ( 292, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2173) G-vector shells 0.01 Mb ( 1087) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 584, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 31.98939, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 52.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 15.3 secs total energy = -179.98967515 Ry Harris-Foulkes estimate = -180.57180721 Ry estimated scf accuracy < 0.72382300 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.7 total cpu time spent up to now is 27.8 secs total energy = -178.44506217 Ry Harris-Foulkes estimate = -182.03151265 Ry estimated scf accuracy < 19.80643757 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.3 total cpu time spent up to now is 39.9 secs total energy = -180.38613128 Ry Harris-Foulkes estimate = -180.50622634 Ry estimated scf accuracy < 0.55824227 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -180.44229931 Ry Harris-Foulkes estimate = -180.44388223 Ry estimated scf accuracy < 0.00625786 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 3.5 total cpu time spent up to now is 58.1 secs total energy = -180.44610295 Ry Harris-Foulkes estimate = -180.44651585 Ry estimated scf accuracy < 0.00120033 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -180.44628129 Ry Harris-Foulkes estimate = -180.44627322 Ry estimated scf accuracy < 0.00003281 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 4.0 total cpu time spent up to now is 76.6 secs total energy = -180.44629509 Ry Harris-Foulkes estimate = -180.44629812 Ry estimated scf accuracy < 0.00000769 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -180.44629606 Ry Harris-Foulkes estimate = -180.44629631 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.4 total cpu time spent up to now is 94.5 secs total energy = -180.44629623 Ry Harris-Foulkes estimate = -180.44629626 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 102.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9797 PWs) bands (ev): -37.7803 -37.7803 -37.7786 -37.7786 -4.2378 -4.2378 -2.6455 -2.6455 2.1272 2.1272 3.7197 3.7197 4.0631 4.0631 4.0736 4.0736 5.0921 5.0921 5.3093 5.3093 5.3123 5.3123 6.8184 6.8184 6.8694 6.8694 7.5934 7.5934 7.6301 7.6301 7.9489 7.9489 8.7226 8.7226 9.1032 9.1032 10.4914 10.4914 10.4932 10.4932 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 0.9965 0.9965 0.9505 0.9505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1532 ( 9785 PWs) bands (ev): -37.7801 -37.7801 -37.7788 -37.7788 -4.1428 -4.1428 -2.8459 -2.8459 2.4989 2.4989 3.6185 3.6185 4.0158 4.0158 4.0251 4.0251 5.0926 5.0926 5.4004 5.4004 5.4031 5.4031 6.8944 6.8944 6.9039 6.9039 7.6246 7.6246 7.6600 7.6600 7.9490 7.9490 8.3677 8.3677 8.7253 8.7253 10.1992 10.1992 10.2051 10.2051 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 0.9664 0.9664 0.6803 0.6803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3064 ( 9740 PWs) bands (ev): -37.7799 -37.7799 -37.7789 -37.7789 -4.0171 -4.0171 -3.0681 -3.0681 3.0835 3.0835 3.3127 3.3127 3.9734 3.9734 3.9816 3.9816 5.0931 5.0931 5.4875 5.4875 5.4905 5.4905 6.9200 6.9200 7.1870 7.1870 7.5314 7.5314 7.6798 7.6798 7.6963 7.6963 7.9494 7.9494 8.7242 8.7242 9.9349 9.9349 9.9431 9.9431 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 0.3326 0.3326 0.1289 0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 9777 PWs) bands (ev): -37.7800 -37.7800 -37.7785 -37.7785 -4.1006 -4.1006 -2.6227 -2.6227 2.3170 2.3170 3.8032 3.8032 3.9133 3.9133 4.1545 4.1545 4.7466 4.7466 5.1814 5.1814 5.2883 5.2883 6.8362 6.8362 6.9439 6.9439 7.4195 7.4195 7.4842 7.4842 7.7977 7.7977 8.7236 8.7236 9.1469 9.1469 9.6192 9.6192 10.4604 10.4604 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1532 ( 9772 PWs) bands (ev): -37.7799 -37.7799 -37.7786 -37.7786 -4.0093 -4.0093 -2.8036 -2.8036 2.6333 2.6333 3.6304 3.6304 3.9428 3.9428 4.1107 4.1107 4.8710 4.8710 5.1805 5.1805 5.3649 5.3649 6.7928 6.7928 7.0571 7.0571 7.4209 7.4209 7.5061 7.5061 7.7960 7.7960 8.4674 8.4674 8.7580 8.7580 9.6384 9.6384 10.2141 10.2141 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3064 ( 9764 PWs) bands (ev): -37.7797 -37.7797 -37.7788 -37.7788 -3.8882 -3.8882 -3.0079 -3.0079 3.1385 3.1385 3.3054 3.3054 3.9566 3.9566 4.0712 4.0712 4.9851 4.9851 5.1807 5.1807 5.4365 5.4365 6.7732 6.7732 7.2479 7.2479 7.3757 7.3757 7.5334 7.5334 7.7912 7.7912 7.9641 7.9641 8.7986 8.7986 9.3467 9.3467 9.9714 9.9714 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 9774 PWs) bands (ev): -37.7794 -37.7794 -37.7783 -37.7783 -3.7241 -3.7241 -2.6219 -2.6219 2.8366 2.8366 3.5432 3.5432 3.5820 3.5820 4.2432 4.2432 4.3838 4.3838 5.1849 5.1849 5.4593 5.4593 6.7653 6.7653 6.8956 6.8956 7.0932 7.0932 7.2409 7.2409 7.3956 7.3956 8.6736 8.6736 8.7256 8.7256 8.8790 8.8790 10.2937 10.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1532 ( 9788 PWs) bands (ev): -37.7793 -37.7793 -37.7784 -37.7784 -3.6473 -3.6473 -2.7434 -2.7434 2.8524 2.8524 3.3239 3.3239 3.8921 3.8921 4.3474 4.3474 4.3775 4.3775 5.2265 5.2265 5.4571 5.4571 6.5972 6.5972 6.9574 6.9574 7.1008 7.1008 7.2294 7.2294 7.3997 7.3997 8.3299 8.3299 8.9536 8.9536 9.2565 9.2565 10.1671 10.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3064 ( 9774 PWs) bands (ev): -37.7791 -37.7791 -37.7785 -37.7785 -3.5456 -3.5456 -2.8884 -2.8884 3.0140 3.0140 3.0328 3.0328 4.1966 4.1966 4.3216 4.3216 4.4550 4.4550 5.2670 5.2670 5.4529 5.4529 6.4782 6.4782 6.9202 6.9202 7.1039 7.1039 7.2255 7.2255 7.4053 7.4053 8.5900 8.5900 8.9355 8.9355 9.0626 9.0626 10.0110 10.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 9788 PWs) bands (ev): -37.7787 -37.7787 -37.7783 -37.7783 -3.2242 -3.2242 -2.8027 -2.8027 3.0514 3.0514 3.0600 3.0600 3.6984 3.6984 4.2277 4.2277 4.6817 4.6817 4.9719 4.9719 5.9214 5.9214 6.4968 6.4968 6.6383 6.6383 6.7936 6.7936 7.0186 7.0186 7.0522 7.0522 8.2216 8.2216 8.2478 8.2478 9.2978 9.2978 9.8682 9.8682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1532 ( 9783 PWs) bands (ev): -37.7787 -37.7787 -37.7784 -37.7784 -3.1852 -3.1852 -2.8370 -2.8370 2.7436 2.7436 2.8663 2.8663 4.1527 4.1527 4.4536 4.4536 4.6685 4.6685 4.9823 4.9823 5.9164 5.9164 6.4785 6.4785 6.5518 6.5518 6.6847 6.6847 6.9800 6.9800 7.0091 7.0091 8.4017 8.4017 8.7780 8.7780 9.3852 9.3852 9.8833 9.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3064 ( 9768 PWs) bands (ev): -37.7786 -37.7786 -37.7784 -37.7784 -3.1354 -3.1354 -2.8824 -2.8824 2.6354 2.6354 2.6417 2.6417 4.5661 4.5661 4.5727 4.5727 4.6569 4.6569 4.9921 4.9921 5.9113 5.9113 6.4032 6.4032 6.5034 6.5034 6.5721 6.5721 6.9610 6.9610 6.9844 6.9844 8.9779 8.9779 9.0752 9.0752 9.4910 9.4910 9.8827 9.8827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 9790 PWs) bands (ev): -37.7798 -37.7798 -37.7784 -37.7784 -3.9642 -3.9642 -2.5884 -2.5884 2.5045 2.5045 3.8200 3.8200 3.9141 3.9141 4.1677 4.1677 4.3168 4.3168 5.2431 5.2431 5.2645 5.2645 6.8411 6.8411 6.9851 6.9851 7.0078 7.0078 7.4774 7.4774 7.6838 7.6838 8.7495 8.7495 9.1343 9.1343 9.4782 9.4782 9.6653 9.6653 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 0.2697 0.2697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1532 ( 9774 PWs) bands (ev): -37.7796 -37.7796 -37.7785 -37.7785 -3.8764 -3.8764 -2.7530 -2.7530 2.7768 2.7768 3.6288 3.6288 4.0009 4.0009 4.0741 4.0741 4.4471 4.4471 5.2501 5.2501 5.3338 5.3338 6.8327 6.8327 6.9896 6.9896 7.1143 7.1143 7.4797 7.4797 7.6821 7.6821 8.5122 8.5122 8.7716 8.7716 9.1893 9.1893 10.0245 10.0245 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 0.2962 0.2962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.3064 ( 9774 PWs) bands (ev): -37.7795 -37.7795 -37.7787 -37.7787 -3.7598 -3.7598 -2.9417 -2.9417 3.2295 3.2295 3.3149 3.3149 4.0228 4.0228 4.0436 4.0436 4.5367 4.5367 5.2520 5.2520 5.3923 5.3923 6.8501 6.8501 7.0015 7.0015 7.2563 7.2563 7.4831 7.4831 7.6789 7.6789 8.0808 8.0808 8.8533 8.8533 8.8678 8.8678 9.9287 9.9287 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 0.3470 0.3470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 9788 PWs) bands (ev): -37.7792 -37.7792 -37.7782 -37.7782 -3.5904 -3.5904 -2.5562 -2.5562 3.0006 3.0006 3.4479 3.4479 3.4821 3.4821 4.2194 4.2194 4.3462 4.3462 5.1410 5.1410 5.4862 5.4862 6.5019 6.5019 6.8334 6.8334 6.9516 6.9516 7.2670 7.2670 7.3631 7.3631 8.5824 8.5824 8.6222 8.6222 8.9070 8.9070 9.4596 9.4596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1532 ( 9780 PWs) bands (ev): -37.7791 -37.7791 -37.7783 -37.7783 -3.5168 -3.5168 -2.6691 -2.6691 2.9788 2.9788 3.3241 3.3241 3.7544 3.7544 4.2340 4.2340 4.3217 4.3217 5.2096 5.2096 5.4839 5.4839 6.4622 6.4622 6.8620 6.8620 6.9655 6.9655 7.2541 7.2541 7.3618 7.3618 8.2831 8.2831 8.6581 8.6581 9.0773 9.0773 9.6669 9.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3064 ( 9756 PWs) bands (ev): -37.7789 -37.7789 -37.7784 -37.7784 -3.4193 -3.4193 -2.8049 -2.8049 3.0503 3.0503 3.1525 3.1525 4.0598 4.0598 4.1908 4.1908 4.2871 4.2871 5.2689 5.2689 5.4795 5.4795 6.4458 6.4458 6.8644 6.8644 6.9740 6.9740 7.2285 7.2285 7.3611 7.3611 8.4151 8.4151 8.4632 8.4632 9.0169 9.0169 9.8839 9.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 9765 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0988 -3.0988 -2.7000 -2.7000 2.9232 2.9232 2.9643 2.9643 3.8500 3.8500 4.3375 4.3375 4.6072 4.6072 4.8969 4.8969 5.8365 5.8365 6.1311 6.1311 6.7561 6.7561 6.8040 6.8040 7.0110 7.0110 7.0458 7.0458 8.0951 8.0951 8.1517 8.1517 9.0403 9.0403 9.2567 9.2567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1532 ( 9786 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0620 -3.0620 -2.7331 -2.7331 2.7442 2.7442 2.8376 2.8376 4.1034 4.1034 4.3755 4.3755 4.6566 4.6566 4.9714 4.9714 5.8348 5.8348 6.1373 6.1373 6.6589 6.6589 6.7408 6.7408 7.0126 7.0126 7.0269 7.0269 8.1789 8.1789 8.3743 8.3743 9.2428 9.2428 9.3903 9.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3064 ( 9804 PWs) bands (ev): -37.7785 -37.7785 -37.7783 -37.7783 -3.0147 -3.0147 -2.7767 -2.7767 2.6639 2.6639 2.6797 2.6797 4.2957 4.2957 4.3835 4.3835 4.7210 4.7210 5.0586 5.0586 5.8356 5.8356 6.1544 6.1544 6.5659 6.5659 6.6540 6.6540 7.0164 7.0164 7.0240 7.0240 8.3561 8.3561 8.5074 8.5074 9.3961 9.3961 9.7345 9.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 9754 PWs) bands (ev): -37.7786 -37.7786 -37.7779 -37.7779 -3.2276 -3.2276 -2.4318 -2.4318 2.9163 2.9163 3.0291 3.0291 3.6356 3.6356 4.3610 4.3610 4.3972 4.3972 5.0822 5.0822 5.5919 5.5919 6.1495 6.1495 6.4629 6.4629 6.6481 6.6481 7.2081 7.2081 7.4006 7.4006 8.2705 8.2705 8.3026 8.3026 8.8149 8.8149 8.8858 8.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1532 ( 9766 PWs) bands (ev): -37.7786 -37.7786 -37.7780 -37.7780 -3.1669 -3.1669 -2.5149 -2.5149 2.9788 2.9788 3.0171 3.0171 3.6170 3.6170 4.2155 4.2155 4.4784 4.4784 5.1704 5.1704 5.5883 5.5883 6.1821 6.1821 6.4969 6.4969 6.6467 6.6467 7.2080 7.2080 7.3998 7.3998 8.0343 8.0343 8.2076 8.2076 8.9505 8.9505 9.2224 9.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3064 ( 9764 PWs) bands (ev): -37.7785 -37.7785 -37.7781 -37.7781 -3.0864 -3.0864 -2.6173 -2.6173 2.9330 2.9330 3.1453 3.1453 3.6060 3.6060 4.0395 4.0395 4.5561 4.5561 5.2398 5.2398 5.5829 5.5829 6.2587 6.2587 6.5314 6.5314 6.6121 6.6121 7.2080 7.2080 7.3991 7.3991 7.8588 7.8588 8.1976 8.1976 9.0169 9.0169 9.6248 9.6248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 9773 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7695 -2.7695 -2.4540 -2.4540 2.4962 2.4962 2.6063 2.6063 4.3144 4.3144 4.5025 4.5025 4.5356 4.5356 4.9458 4.9458 5.7407 5.7407 5.8381 5.8381 6.2966 6.2966 6.4278 6.4278 7.0645 7.0645 7.3180 7.3180 7.7651 7.7651 7.8787 7.8787 8.8258 8.8258 8.8776 8.8776 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1532 ( 9764 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7409 -2.7409 -2.4820 -2.4820 2.5424 2.5424 2.6036 2.6036 4.0593 4.0593 4.2470 4.2470 4.8206 4.8206 5.0821 5.0821 5.7430 5.7430 5.8789 5.8789 6.3148 6.3148 6.3993 6.3993 7.0636 7.0636 7.2934 7.2934 7.7489 7.7489 7.8314 7.8314 9.0115 9.0115 9.0892 9.0892 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3064 ( 9764 PWs) bands (ev): -37.7780 -37.7780 -37.7779 -37.7779 -2.7038 -2.7038 -2.5185 -2.5185 2.5918 2.5918 2.6061 2.6061 3.9225 3.9225 4.0598 4.0598 4.9412 4.9412 5.1776 5.1776 5.7513 5.7513 5.9434 5.9434 6.3299 6.3299 6.3556 6.3556 7.0623 7.0623 7.2760 7.2760 7.7076 7.7076 7.8282 7.8282 9.1468 9.1468 9.3685 9.3685 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 0.0605 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 9752 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.4025 -2.4025 -2.2726 -2.2726 2.0852 2.0852 2.1535 2.1535 4.4676 4.4676 4.5100 4.5100 4.9758 4.9758 5.3362 5.3362 5.7205 5.7205 5.7483 5.7483 5.8721 5.8721 6.0685 6.0685 6.9900 6.9900 7.2107 7.2107 7.5078 7.5078 7.6165 7.6165 8.8115 8.8115 8.8396 8.8396 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 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1532 ( 9783 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.3921 -2.3921 -2.2862 -2.2862 2.1844 2.1844 2.2274 2.2274 4.1650 4.1650 4.2091 4.2091 5.1688 5.1688 5.3374 5.3374 5.7370 5.7370 5.7850 5.7850 5.9464 5.9464 6.0698 6.0698 6.9557 6.9557 7.1725 7.1725 7.5077 7.5077 7.5721 7.5721 8.9588 8.9588 8.9868 8.9868 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3064 ( 9768 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.3783 -2.3783 -2.3033 -2.3033 2.3044 2.3044 2.3161 2.3161 3.9020 3.9020 3.9511 3.9511 5.2588 5.2588 5.3424 5.3424 5.7581 5.7581 5.8316 5.8316 6.0035 6.0035 6.0647 6.0647 6.9239 6.9239 7.1375 7.1375 7.5075 7.5075 7.5419 7.5419 9.0609 9.0609 9.1347 9.1347 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1532 ( 9772 PWs) bands (ev): -37.7799 -37.7799 -37.7786 -37.7786 -4.0093 -4.0093 -2.8036 -2.8036 2.6333 2.6333 3.6304 3.6304 3.9428 3.9428 4.1107 4.1107 4.8710 4.8710 5.1805 5.1805 5.3649 5.3649 6.7928 6.7928 7.0571 7.0571 7.4209 7.4209 7.5061 7.5061 7.7960 7.7960 8.4674 8.4674 8.7580 8.7580 9.6384 9.6384 10.2141 10.2141 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.1532 ( 9788 PWs) bands (ev): -37.7793 -37.7793 -37.7784 -37.7784 -3.6473 -3.6473 -2.7434 -2.7434 2.8524 2.8524 3.3239 3.3239 3.8921 3.8921 4.3474 4.3474 4.3775 4.3775 5.2265 5.2265 5.4571 5.4571 6.5972 6.5972 6.9574 6.9574 7.1008 7.1008 7.2294 7.2294 7.3997 7.3997 8.3299 8.3299 8.9536 8.9536 9.2565 9.2565 10.1671 10.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1532 ( 9783 PWs) bands (ev): -37.7787 -37.7787 -37.7784 -37.7784 -3.1852 -3.1852 -2.8370 -2.8370 2.7436 2.7436 2.8663 2.8663 4.1527 4.1527 4.4536 4.4536 4.6685 4.6685 4.9823 4.9823 5.9164 5.9164 6.4785 6.4785 6.5518 6.5518 6.6847 6.6847 6.9800 6.9800 7.0091 7.0091 8.4017 8.4017 8.7780 8.7780 9.3852 9.3852 9.8833 9.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.0000 ( 9790 PWs) bands (ev): -37.7798 -37.7798 -37.7784 -37.7784 -3.9642 -3.9642 -2.5884 -2.5884 2.5045 2.5045 3.8200 3.8200 3.9141 3.9141 4.1677 4.1677 4.3168 4.3168 5.2431 5.2431 5.2645 5.2645 6.8411 6.8411 6.9851 6.9851 7.0078 7.0078 7.4774 7.4774 7.6838 7.6838 8.7495 8.7495 9.1343 9.1343 9.4782 9.4782 9.6653 9.6653 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 0.2697 0.2697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1532 ( 9774 PWs) bands (ev): -37.7796 -37.7796 -37.7785 -37.7785 -3.8764 -3.8764 -2.7530 -2.7530 2.7768 2.7768 3.6288 3.6288 4.0009 4.0009 4.0741 4.0741 4.4471 4.4471 5.2501 5.2501 5.3338 5.3338 6.8327 6.8327 6.9896 6.9896 7.1143 7.1143 7.4797 7.4797 7.6821 7.6821 8.5122 8.5122 8.7716 8.7716 9.1893 9.1893 10.0245 10.0245 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 0.2962 0.2962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1532 ( 9774 PWs) bands (ev): -37.7796 -37.7796 -37.7785 -37.7785 -3.8764 -3.8764 -2.7530 -2.7530 2.7768 2.7768 3.6288 3.6288 4.0009 4.0009 4.0741 4.0741 4.4471 4.4471 5.2501 5.2501 5.3338 5.3338 6.8327 6.8327 6.9896 6.9896 7.1143 7.1143 7.4797 7.4797 7.6821 7.6821 8.5122 8.5122 8.7716 8.7716 9.1893 9.1893 10.0245 10.0245 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 0.2962 0.2962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.3064 ( 9774 PWs) bands (ev): -37.7795 -37.7795 -37.7787 -37.7787 -3.7598 -3.7598 -2.9417 -2.9417 3.2295 3.2295 3.3149 3.3149 4.0228 4.0228 4.0436 4.0436 4.5367 4.5367 5.2520 5.2520 5.3923 5.3923 6.8501 6.8501 7.0015 7.0015 7.2563 7.2563 7.4831 7.4831 7.6789 7.6789 8.0808 8.0808 8.8533 8.8533 8.8678 8.8678 9.9287 9.9287 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 0.3470 0.3470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 9788 PWs) bands (ev): -37.7792 -37.7792 -37.7782 -37.7782 -3.5904 -3.5904 -2.5562 -2.5562 3.0006 3.0006 3.4479 3.4479 3.4821 3.4821 4.2194 4.2194 4.3462 4.3462 5.1410 5.1410 5.4862 5.4862 6.5019 6.5019 6.8334 6.8334 6.9516 6.9516 7.2670 7.2670 7.3631 7.3631 8.5824 8.5824 8.6222 8.6222 8.9070 8.9070 9.4596 9.4596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1532 ( 9780 PWs) bands (ev): -37.7791 -37.7791 -37.7783 -37.7783 -3.5168 -3.5168 -2.6691 -2.6691 2.9788 2.9788 3.3241 3.3241 3.7544 3.7544 4.2340 4.2340 4.3217 4.3217 5.2096 5.2096 5.4839 5.4839 6.4622 6.4622 6.8620 6.8620 6.9655 6.9655 7.2541 7.2541 7.3618 7.3618 8.2831 8.2831 8.6581 8.6581 9.0773 9.0773 9.6669 9.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1532 ( 9780 PWs) bands (ev): -37.7791 -37.7791 -37.7783 -37.7783 -3.5168 -3.5168 -2.6691 -2.6691 2.9788 2.9788 3.3241 3.3241 3.7544 3.7544 4.2340 4.2340 4.3217 4.3217 5.2096 5.2096 5.4839 5.4839 6.4622 6.4622 6.8620 6.8620 6.9655 6.9655 7.2541 7.2541 7.3618 7.3618 8.2831 8.2831 8.6581 8.6581 9.0773 9.0773 9.6669 9.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1532 ( 9780 PWs) bands (ev): -37.7791 -37.7791 -37.7783 -37.7783 -3.5168 -3.5168 -2.6691 -2.6691 2.9788 2.9788 3.3241 3.3241 3.7544 3.7544 4.2340 4.2340 4.3217 4.3217 5.2096 5.2096 5.4839 5.4839 6.4622 6.4622 6.8620 6.8620 6.9655 6.9655 7.2541 7.2541 7.3618 7.3618 8.2831 8.2831 8.6581 8.6581 9.0773 9.0773 9.6669 9.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.3064 ( 9756 PWs) bands (ev): -37.7789 -37.7789 -37.7784 -37.7784 -3.4193 -3.4193 -2.8049 -2.8049 3.0503 3.0503 3.1525 3.1525 4.0598 4.0598 4.1908 4.1908 4.2871 4.2871 5.2689 5.2689 5.4795 5.4795 6.4458 6.4458 6.8644 6.8644 6.9740 6.9740 7.2285 7.2285 7.3611 7.3611 8.4151 8.4151 8.4632 8.4632 9.0169 9.0169 9.8839 9.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 9765 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0988 -3.0988 -2.7000 -2.7000 2.9232 2.9232 2.9643 2.9643 3.8500 3.8500 4.3375 4.3375 4.6072 4.6072 4.8969 4.8969 5.8365 5.8365 6.1311 6.1311 6.7561 6.7561 6.8040 6.8040 7.0110 7.0110 7.0458 7.0458 8.0951 8.0951 8.1517 8.1517 9.0403 9.0403 9.2567 9.2567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1532 ( 9786 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0620 -3.0620 -2.7331 -2.7331 2.7442 2.7442 2.8376 2.8376 4.1034 4.1034 4.3755 4.3755 4.6566 4.6566 4.9714 4.9714 5.8348 5.8348 6.1373 6.1373 6.6589 6.6589 6.7408 6.7408 7.0126 7.0126 7.0269 7.0269 8.1789 8.1789 8.3743 8.3743 9.2428 9.2428 9.3903 9.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1532 ( 9786 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0620 -3.0620 -2.7331 -2.7331 2.7442 2.7442 2.8376 2.8376 4.1034 4.1034 4.3755 4.3755 4.6566 4.6566 4.9714 4.9714 5.8348 5.8348 6.1373 6.1373 6.6589 6.6589 6.7408 6.7408 7.0126 7.0126 7.0269 7.0269 8.1789 8.1789 8.3743 8.3743 9.2428 9.2428 9.3903 9.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1532 ( 9786 PWs) bands (ev): -37.7785 -37.7785 -37.7782 -37.7782 -3.0620 -3.0620 -2.7331 -2.7331 2.7442 2.7442 2.8376 2.8376 4.1034 4.1034 4.3755 4.3755 4.6566 4.6566 4.9714 4.9714 5.8348 5.8348 6.1373 6.1373 6.6589 6.6589 6.7408 6.7408 7.0126 7.0126 7.0269 7.0269 8.1789 8.1789 8.3743 8.3743 9.2428 9.2428 9.3903 9.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.3064 ( 9804 PWs) bands (ev): -37.7785 -37.7785 -37.7783 -37.7783 -3.0147 -3.0147 -2.7767 -2.7767 2.6639 2.6639 2.6797 2.6797 4.2957 4.2957 4.3835 4.3835 4.7210 4.7210 5.0586 5.0586 5.8356 5.8356 6.1544 6.1544 6.5659 6.5659 6.6540 6.6540 7.0164 7.0164 7.0240 7.0240 8.3561 8.3561 8.5074 8.5074 9.3961 9.3961 9.7345 9.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.0000 ( 9754 PWs) bands (ev): -37.7786 -37.7786 -37.7779 -37.7779 -3.2276 -3.2276 -2.4318 -2.4318 2.9163 2.9163 3.0291 3.0291 3.6356 3.6356 4.3610 4.3610 4.3972 4.3972 5.0822 5.0822 5.5919 5.5919 6.1495 6.1495 6.4629 6.4629 6.6481 6.6481 7.2081 7.2081 7.4006 7.4006 8.2705 8.2705 8.3026 8.3026 8.8149 8.8149 8.8858 8.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1532 ( 9766 PWs) bands (ev): -37.7786 -37.7786 -37.7780 -37.7780 -3.1669 -3.1669 -2.5149 -2.5149 2.9788 2.9788 3.0171 3.0171 3.6170 3.6170 4.2155 4.2155 4.4784 4.4784 5.1704 5.1704 5.5883 5.5883 6.1821 6.1821 6.4969 6.4969 6.6467 6.6467 7.2080 7.2080 7.3998 7.3998 8.0343 8.0343 8.2076 8.2076 8.9505 8.9505 9.2224 9.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1532 ( 9766 PWs) bands (ev): -37.7786 -37.7786 -37.7780 -37.7780 -3.1669 -3.1669 -2.5149 -2.5149 2.9788 2.9788 3.0171 3.0171 3.6170 3.6170 4.2155 4.2155 4.4784 4.4784 5.1704 5.1704 5.5883 5.5883 6.1821 6.1821 6.4969 6.4969 6.6467 6.6467 7.2080 7.2080 7.3998 7.3998 8.0343 8.0343 8.2076 8.2076 8.9505 8.9505 9.2224 9.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.3064 ( 9764 PWs) bands (ev): -37.7785 -37.7785 -37.7781 -37.7781 -3.0864 -3.0864 -2.6173 -2.6173 2.9330 2.9330 3.1453 3.1453 3.6060 3.6060 4.0395 4.0395 4.5561 4.5561 5.2398 5.2398 5.5829 5.5829 6.2587 6.2587 6.5314 6.5314 6.6121 6.6121 7.2080 7.2080 7.3991 7.3991 7.8588 7.8588 8.1976 8.1976 9.0169 9.0169 9.6248 9.6248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 9773 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7695 -2.7695 -2.4540 -2.4540 2.4962 2.4962 2.6063 2.6063 4.3144 4.3144 4.5025 4.5025 4.5356 4.5356 4.9458 4.9458 5.7407 5.7407 5.8381 5.8381 6.2966 6.2966 6.4278 6.4278 7.0645 7.0645 7.3180 7.3180 7.7651 7.7651 7.8787 7.8787 8.8258 8.8258 8.8776 8.8776 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1532 ( 9764 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7409 -2.7409 -2.4820 -2.4820 2.5424 2.5424 2.6036 2.6036 4.0593 4.0593 4.2470 4.2470 4.8206 4.8206 5.0821 5.0821 5.7430 5.7430 5.8789 5.8789 6.3148 6.3148 6.3993 6.3993 7.0636 7.0636 7.2934 7.2934 7.7489 7.7489 7.8314 7.8314 9.0115 9.0115 9.0892 9.0892 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1532 ( 9764 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7409 -2.7409 -2.4820 -2.4820 2.5424 2.5424 2.6036 2.6036 4.0593 4.0593 4.2470 4.2470 4.8206 4.8206 5.0821 5.0821 5.7430 5.7430 5.8789 5.8789 6.3148 6.3148 6.3993 6.3993 7.0636 7.0636 7.2934 7.2934 7.7489 7.7489 7.8314 7.8314 9.0115 9.0115 9.0892 9.0892 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1532 ( 9764 PWs) bands (ev): -37.7781 -37.7781 -37.7779 -37.7779 -2.7409 -2.7409 -2.4820 -2.4820 2.5424 2.5424 2.6036 2.6036 4.0593 4.0593 4.2470 4.2470 4.8206 4.8206 5.0821 5.0821 5.7430 5.7430 5.8789 5.8789 6.3148 6.3148 6.3993 6.3993 7.0636 7.0636 7.2934 7.2934 7.7489 7.7489 7.8314 7.8314 9.0115 9.0115 9.0892 9.0892 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.3064 ( 9764 PWs) bands (ev): -37.7780 -37.7780 -37.7779 -37.7779 -2.7038 -2.7038 -2.5185 -2.5185 2.5918 2.5918 2.6061 2.6061 3.9225 3.9225 4.0598 4.0598 4.9412 4.9412 5.1776 5.1776 5.7513 5.7513 5.9434 5.9434 6.3299 6.3299 6.3556 6.3556 7.0623 7.0623 7.2760 7.2760 7.7076 7.7076 7.8282 7.8282 9.1468 9.1468 9.3685 9.3685 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 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.0000 ( 9752 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.4025 -2.4025 -2.2726 -2.2726 2.0852 2.0852 2.1535 2.1535 4.4676 4.4676 4.5100 4.5100 4.9758 4.9758 5.3362 5.3362 5.7205 5.7205 5.7483 5.7483 5.8721 5.8721 6.0685 6.0685 6.9900 6.9900 7.2107 7.2107 7.5078 7.5078 7.6165 7.6165 8.8115 8.8115 8.8396 8.8396 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 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1532 ( 9783 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.3921 -2.3921 -2.2862 -2.2862 2.1844 2.1844 2.2274 2.2274 4.1650 4.1650 4.2091 4.2091 5.1688 5.1688 5.3374 5.3374 5.7370 5.7370 5.7850 5.7850 5.9464 5.9464 6.0698 6.0698 6.9557 6.9557 7.1725 7.1725 7.5077 7.5077 7.5721 7.5721 8.9588 8.9588 8.9868 8.9868 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1532 ( 9783 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.3921 -2.3921 -2.2862 -2.2862 2.1844 2.1844 2.2274 2.2274 4.1650 4.1650 4.2091 4.2091 5.1688 5.1688 5.3374 5.3374 5.7370 5.7370 5.7850 5.7850 5.9464 5.9464 6.0698 6.0698 6.9557 6.9557 7.1725 7.1725 7.5077 7.5077 7.5721 7.5721 8.9588 8.9588 8.9868 8.9868 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.3064 ( 9768 PWs) bands (ev): -37.7777 -37.7777 -37.7776 -37.7776 -2.3783 -2.3783 -2.3033 -2.3033 2.3044 2.3044 2.3161 2.3161 3.9020 3.9020 3.9511 3.9511 5.2588 5.2588 5.3424 5.3424 5.7581 5.7581 5.8316 5.8316 6.0035 6.0035 6.0647 6.0647 6.9239 6.9239 7.1375 7.1375 7.5075 7.5075 7.5419 7.5419 9.0609 9.0609 9.1347 9.1347 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6703 ev ! total energy = -180.44629625 Ry Harris-Foulkes estimate = -180.44629625 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.49829022 Ry hartree contribution = 56.70442694 Ry xc contribution = -77.85989173 Ry ewald contribution = -91.79238579 Ry smearing contrib. (-TS) = -0.00015544 Ry convergence has been achieved in 10 iterations Writing output data file LiFeP.save init_run : 4.23s CPU 4.35s WALL ( 1 calls) electrons : 95.10s CPU 96.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.00s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 81.23s CPU 82.28s WALL ( 10 calls) sum_band : 12.94s CPU 13.03s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.91s CPU 0.94s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.53s WALL ( 1260 calls) cegterg : 74.35s CPU 75.04s WALL ( 600 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.58s WALL ( 600 calls) addusdens : 0.61s CPU 0.62s WALL ( 10 calls) Called by *egterg: h_psi : 56.33s CPU 56.97s WALL ( 2482 calls) s_psi : 3.27s CPU 3.16s WALL ( 2482 calls) g_psi : 0.18s CPU 0.16s WALL ( 1822 calls) cdiaghg : 10.26s CPU 10.42s WALL ( 2422 calls) cegterg:over : 2.54s CPU 2.55s WALL ( 1822 calls) cegterg:upda : 2.46s CPU 2.37s WALL ( 1822 calls) cegterg:last : 0.63s CPU 0.68s WALL ( 606 calls) cdiaghg:chol : 0.64s CPU 0.65s WALL ( 2422 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 2422 calls) cdiaghg:para : 0.60s CPU 0.64s WALL ( 4844 calls) Called by h_psi: h_psi:vloc : 49.21s CPU 49.83s WALL ( 2482 calls) h_psi:vnl : 6.88s CPU 6.93s WALL ( 2482 calls) add_vuspsi : 3.43s CPU 3.45s WALL ( 2482 calls) General routines calbec : 4.41s CPU 4.49s WALL ( 3082 calls) fft : 0.06s CPU 0.06s WALL ( 205 calls) fftw : 54.53s CPU 55.11s WALL ( 344820 calls) Parallel routines fft_scatter : 18.72s CPU 18.84s WALL ( 345025 calls) PWSCF : 1m45.06s CPU 1m49.83s WALL This run was terminated on: 18:10:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=