Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 69 69 18 5071 5071 726 Max 70 70 19 5078 5078 739 Sum 2509 2509 681 182673 182673 26457 bravais-lattice index = 14 lattice parameter (alat) = 8.7494 a.u. unit-cell volume = 1292.5669 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 8.749431 celldm(2)= 1.000000 celldm(3)= 1.929806 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 1.929806 ) 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 0.518187 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9649028 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9649028 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9649028 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9649028 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9649028 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9649028 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9649028 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9649028 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1727290), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1727290), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1727290), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1727290), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1727290), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1727290), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1727290), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1727290), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1727290), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1727290), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 182673 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.83 Mb ( 1290, 144) NL pseudopotentials 2.87 Mb ( 645, 292) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5076) G-vector shells 0.02 Mb ( 2320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.34 Mb ( 1290, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.28 Mb ( 292, 2, 144) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 119.75769, renormalised to 120.00000 Starting wfc are 136 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 7.7 secs per-process dynamical memory: 103.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 47.3 secs total energy = -875.44016846 Ry Harris-Foulkes estimate = -877.98155081 Ry estimated scf accuracy < 3.21904071 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.0 total cpu time spent up to now is 74.1 secs total energy = -868.29977049 Ry Harris-Foulkes estimate = -880.79604214 Ry estimated scf accuracy < 54.90251385 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 2.8 total cpu time spent up to now is 99.1 secs total energy = -877.24581885 Ry Harris-Foulkes estimate = -877.50343531 Ry estimated scf accuracy < 1.24411006 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 1.1 total cpu time spent up to now is 116.0 secs total energy = -877.16424187 Ry Harris-Foulkes estimate = -877.28984317 Ry estimated scf accuracy < 0.71943124 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 132.8 secs total energy = -877.10312532 Ry Harris-Foulkes estimate = -877.18150113 Ry estimated scf accuracy < 0.35140888 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 149.7 secs total energy = -877.06519480 Ry Harris-Foulkes estimate = -877.11653787 Ry estimated scf accuracy < 0.10665094 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 169.0 secs total energy = -877.08904275 Ry Harris-Foulkes estimate = -877.09278215 Ry estimated scf accuracy < 0.00853592 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-06, avg # of iterations = 2.7 total cpu time spent up to now is 188.6 secs total energy = -877.09100998 Ry Harris-Foulkes estimate = -877.09119300 Ry estimated scf accuracy < 0.00047712 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.4 total cpu time spent up to now is 205.9 secs total energy = -877.09110042 Ry Harris-Foulkes estimate = -877.09110072 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 4.0 total cpu time spent up to now is 241.3 secs total energy = -877.09110408 Ry Harris-Foulkes estimate = -877.09110409 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 264.1 secs total energy = -877.09110382 Ry Harris-Foulkes estimate = -877.09110425 Ry estimated scf accuracy < 0.00000098 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 286.1 secs total energy = -877.09110403 Ry Harris-Foulkes estimate = -877.09110406 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 1.2 total cpu time spent up to now is 303.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22787 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3872 -39.3872 -39.3821 -39.3821 -39.3813 -39.3813 -39.3762 -39.3762 -31.3832 -31.3832 -31.3825 -31.3825 -30.7459 -30.7459 -30.7459 -30.7459 -30.7190 -30.7190 -30.7181 -30.7181 -19.3018 -19.3018 -19.1783 -19.1783 -18.7998 -18.7998 -18.6676 -18.6676 -18.5859 -18.5859 -18.5757 -18.5757 -18.5724 -18.5724 -18.5566 -18.5566 -18.5566 -18.5566 -18.3220 -18.3220 -18.3131 -18.3131 -18.3070 -18.3070 -2.3546 -2.3546 -2.3419 -2.3419 -1.7821 -1.7821 -1.6330 -1.6330 -1.6263 -1.6263 -1.5923 -1.5923 -1.4235 -1.4235 -1.2148 -1.2148 -1.1146 -1.1146 -0.8797 -0.8797 -0.7435 -0.7435 -0.6801 -0.6801 -0.6785 -0.6785 -0.6750 -0.6750 -0.5988 -0.5988 -0.5770 -0.5770 -0.4482 -0.4482 -0.2863 -0.2863 -0.2728 -0.2728 -0.2519 -0.2519 -0.1916 -0.1916 -0.1805 -0.1805 -0.1639 -0.1639 -0.1451 -0.1451 0.1778 0.1778 0.2042 0.2042 0.6096 0.6096 0.6458 0.6458 0.7387 0.7387 0.7404 0.7404 0.8874 0.8874 0.8937 0.8937 0.9227 0.9227 1.0261 1.0261 1.0663 1.0663 1.3243 1.3243 5.3369 5.3369 5.4564 5.4564 5.5418 5.5418 5.6354 5.6354 5.7416 5.7416 5.7420 5.7420 7.7244 7.7244 7.7260 7.7260 7.9310 7.9310 7.9821 7.9821 10.1920 10.1920 11.9880 11.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1727 ( 22778 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3865 -39.3865 -39.3845 -39.3845 -39.3789 -39.3789 -39.3769 -39.3769 -31.3830 -31.3830 -31.3827 -31.3827 -30.7459 -30.7459 -30.7459 -30.7459 -30.7188 -30.7188 -30.7183 -30.7183 -19.2727 -19.2727 -19.2108 -19.2108 -18.7876 -18.7876 -18.7403 -18.7403 -18.6016 -18.6016 -18.6005 -18.6005 -18.5248 -18.5248 -18.5234 -18.5234 -18.4752 -18.4752 -18.3584 -18.3584 -18.3216 -18.3216 -18.3203 -18.3203 -2.3469 -2.3469 -2.3399 -2.3399 -1.7287 -1.7287 -1.5671 -1.5671 -1.5242 -1.5242 -1.5179 -1.5179 -1.5174 -1.5174 -1.3388 -1.3388 -1.1233 -1.1233 -1.0245 -1.0245 -1.0185 -1.0185 -0.9829 -0.9829 -0.6559 -0.6559 -0.5632 -0.5632 -0.5039 -0.5039 -0.4826 -0.4826 -0.3930 -0.3930 -0.3421 -0.3421 -0.2859 -0.2859 -0.2660 -0.2660 -0.0761 -0.0761 -0.0724 -0.0724 0.0263 0.0263 0.0632 0.0632 0.3287 0.3287 0.3553 0.3553 0.4202 0.4202 0.5326 0.5326 0.5491 0.5491 0.5802 0.5802 0.8852 0.8852 0.9077 0.9077 0.9917 0.9917 1.0201 1.0201 1.1091 1.1091 1.2718 1.2718 5.3697 5.3697 5.4298 5.4298 5.5651 5.5651 5.6122 5.6122 5.7422 5.7422 5.7425 5.7425 7.7105 7.7105 7.7112 7.7112 7.9525 7.9525 7.9795 7.9795 10.4749 10.4749 11.2454 11.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 22786 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3869 -39.3869 -39.3825 -39.3825 -39.3810 -39.3810 -39.3765 -39.3765 -31.3833 -31.3833 -31.3827 -31.3827 -30.7462 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1727 ( 22793 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3862 -39.3862 -39.3844 -39.3844 -39.3790 -39.3790 -39.3772 -39.3772 -31.3832 -31.3832 -31.3829 -31.3829 -30.7462 -30.7462 -30.7461 -30.7461 -30.7188 -30.7188 -30.7184 -30.7184 -19.2354 -19.2354 -19.1776 -19.1776 -18.7899 -18.7899 -18.7429 -18.7429 -18.6190 -18.6190 -18.6147 -18.6147 -18.5352 -18.5352 -18.5311 -18.5311 -18.5003 -18.5003 -18.3892 -18.3892 -18.3066 -18.3066 -18.3011 -18.3011 -2.2268 -2.2268 -2.2205 -2.2205 -1.7893 -1.7893 -1.6343 -1.6343 -1.5826 -1.5826 -1.5390 -1.5390 -1.4165 -1.4165 -1.3155 -1.3155 -1.2714 -1.2714 -1.1121 -1.1121 -1.0513 -1.0513 -0.8394 -0.8394 -0.8111 -0.8111 -0.5932 -0.5932 -0.5798 -0.5798 -0.5517 -0.5517 -0.4361 -0.4361 -0.4054 -0.4054 -0.2196 -0.2196 -0.0889 -0.0889 -0.0641 -0.0641 -0.0232 -0.0232 0.1184 0.1184 0.1550 0.1550 0.3314 0.3314 0.4247 0.4247 0.4525 0.4525 0.4886 0.4886 0.5462 0.5462 0.5743 0.5743 0.8723 0.8723 0.8918 0.8918 0.9221 0.9221 0.9806 0.9806 1.1106 1.1106 1.2292 1.2292 5.3750 5.3750 5.4273 5.4273 5.5524 5.5524 5.5959 5.5959 5.7231 5.7231 5.7266 5.7266 7.7072 7.7072 7.7082 7.7082 8.0228 8.0228 8.0318 8.0318 10.7446 10.7446 11.4681 11.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 22812 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3859 -39.3859 -39.3834 -39.3834 -39.3800 -39.3800 -39.3774 -39.3774 -31.3835 -31.3835 -31.3831 -31.3831 -30.7467 -30.7467 -30.7466 -30.7466 -30.7189 -30.7189 -30.7185 -30.7185 -19.1598 -19.1598 -19.0748 -19.0748 -18.8019 -18.8019 -18.7134 -18.7134 -18.6755 -18.6755 -18.6512 -18.6512 -18.6446 -18.6446 -18.5903 -18.5903 -18.4873 -18.4873 -18.3676 -18.3676 -18.3051 -18.3051 -18.2834 -18.2834 -1.9353 -1.9353 -1.9020 -1.9020 -1.8604 -1.8604 -1.6874 -1.6874 -1.6499 -1.6499 -1.6346 -1.6346 -1.3571 -1.3571 -1.3550 -1.3550 -1.3011 -1.3011 -1.2309 -1.2309 -1.0460 -1.0460 -1.0306 -1.0306 -0.8369 -0.8369 -0.8226 -0.8226 -0.8172 -0.8172 -0.4788 -0.4788 -0.4593 -0.4593 -0.3832 -0.3832 -0.2474 -0.2474 -0.1383 -0.1383 0.0361 0.0361 0.1712 0.1712 0.1928 0.1928 0.2875 0.2875 0.3484 0.3484 0.3575 0.3575 0.5043 0.5043 0.5740 0.5740 0.6293 0.6293 0.7076 0.7076 0.7706 0.7706 0.8066 0.8066 0.9131 0.9131 0.9890 0.9890 1.0277 1.0277 1.1060 1.1060 5.3721 5.3721 5.4328 5.4328 5.5195 5.5195 5.5760 5.5760 5.6837 5.6837 5.6902 5.6902 7.7238 7.7238 7.7271 7.7271 8.1278 8.1278 8.1496 8.1496 11.2059 11.2059 12.6103 12.6103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1727 ( 22833 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3855 -39.3855 -39.3843 -39.3843 -39.3790 -39.3790 -39.3779 -39.3779 -31.3834 -31.3834 -31.3832 -31.3832 -30.7468 -30.7468 -30.7465 -30.7465 -30.7189 -30.7189 -30.7185 -30.7185 -19.1407 -19.1407 -19.0984 -19.0984 -18.7904 -18.7904 -18.7549 -18.7549 -18.6850 -18.6850 -18.6701 -18.6701 -18.5610 -18.5610 -18.5554 -18.5554 -18.5013 -18.5013 -18.4348 -18.4348 -18.2853 -18.2853 -18.2778 -18.2778 -1.9264 -1.9264 -1.9047 -1.9047 -1.8728 -1.8728 -1.8003 -1.8003 -1.6636 -1.6636 -1.5582 -1.5582 -1.4724 -1.4724 -1.3109 -1.3109 -1.1736 -1.1736 -1.1339 -1.1339 -1.0162 -1.0162 -0.9845 -0.9845 -0.9016 -0.9016 -0.7991 -0.7991 -0.7332 -0.7332 -0.6270 -0.6270 -0.4762 -0.4762 -0.4371 -0.4371 -0.2864 -0.2864 -0.0853 -0.0853 -0.0119 -0.0119 0.0082 0.0082 0.2709 0.2709 0.3558 0.3558 0.3612 0.3612 0.4226 0.4226 0.5158 0.5158 0.5296 0.5296 0.5984 0.5984 0.6463 0.6463 0.8209 0.8209 0.8712 0.8712 0.9228 0.9228 0.9381 0.9381 1.0637 1.0637 1.1018 1.1018 5.3882 5.3882 5.4186 5.4186 5.5278 5.5278 5.5562 5.5562 5.6878 5.6878 5.6952 5.6952 7.7056 7.7056 7.7068 7.7068 8.1378 8.1378 8.1485 8.1485 11.4587 11.4587 12.0878 12.0878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 22892 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3847 -39.3847 -39.3847 -39.3847 -39.3787 -39.3787 -39.3787 -39.3787 -31.3834 -31.3834 -31.3834 -31.3834 -30.7469 -30.7469 -30.7469 -30.7469 -30.7187 -30.7187 -30.7187 -30.7187 -19.0577 -19.0577 -19.0577 -19.0577 -18.7864 -18.7864 -18.7864 -18.7864 -18.7036 -18.7036 -18.7036 -18.7036 -18.6211 -18.6211 -18.6211 -18.6211 -18.4255 -18.4255 -18.4255 -18.4255 -18.2863 -18.2863 -18.2863 -18.2863 -1.8426 -1.8426 -1.8426 -1.8426 -1.6224 -1.6224 -1.6224 -1.6224 -1.5790 -1.5790 -1.5790 -1.5790 -1.4970 -1.4970 -1.4970 -1.4970 -1.3404 -1.3404 -1.3404 -1.3404 -1.1912 -1.1912 -1.1912 -1.1912 -0.7256 -0.7256 -0.7256 -0.7256 -0.6776 -0.6776 -0.6776 -0.6776 -0.4598 -0.4598 -0.4598 -0.4598 -0.3446 -0.3446 -0.3446 -0.3446 0.2014 0.2014 0.2014 0.2014 0.2467 0.2467 0.2467 0.2467 0.5085 0.5085 0.5085 0.5085 0.5139 0.5139 0.5139 0.5139 0.6915 0.6915 0.6915 0.6915 0.7952 0.7952 0.7952 0.7952 0.9222 0.9222 0.9222 0.9222 1.0071 1.0071 1.0071 1.0071 5.4041 5.4041 5.4041 5.4041 5.5335 5.5335 5.5335 5.5335 5.6683 5.6683 5.6683 5.6683 7.7261 7.7261 7.7261 7.7261 8.1953 8.1953 8.1953 8.1953 12.1742 12.1742 12.1742 12.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1727 ( 22818 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3847 -39.3847 -39.3847 -39.3847 -39.3787 -39.3787 -39.3787 -39.3787 -31.3835 -31.3835 -31.3834 -31.3834 -30.7471 -30.7471 -30.7468 -30.7468 -30.7190 -30.7190 -30.7185 -30.7185 -19.0596 -19.0596 -19.0596 -19.0596 -18.7801 -18.7801 -18.7800 -18.7800 -18.7283 -18.7283 -18.7257 -18.7257 -18.5698 -18.5698 -18.5671 -18.5671 -18.4761 -18.4761 -18.4699 -18.4699 -18.2756 -18.2756 -18.2693 -18.2693 -1.9187 -1.9187 -1.9124 -1.9124 -1.6948 -1.6948 -1.6935 -1.6935 -1.5596 -1.5596 -1.5552 -1.5552 -1.3933 -1.3933 -1.3790 -1.3790 -1.2456 -1.2456 -1.2445 -1.2445 -1.1294 -1.1294 -1.1283 -1.1283 -0.8859 -0.8859 -0.8858 -0.8858 -0.5918 -0.5918 -0.5848 -0.5848 -0.4556 -0.4556 -0.4338 -0.4338 -0.2973 -0.2973 -0.2740 -0.2740 -0.1833 -0.1833 -0.1770 -0.1770 0.3712 0.3712 0.3742 0.3742 0.4858 0.4858 0.4939 0.4939 0.6348 0.6348 0.6404 0.6404 0.6585 0.6585 0.6644 0.6644 0.8581 0.8581 0.8614 0.8614 0.9075 0.9075 0.9141 0.9141 0.9902 0.9902 0.9902 0.9902 5.4035 5.4035 5.4052 5.4052 5.5195 5.5195 5.5288 5.5288 5.6720 5.6720 5.6795 5.6795 7.7068 7.7068 7.7073 7.7073 8.1981 8.1981 8.1990 8.1990 12.4028 12.4028 12.4041 12.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 22774 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3865 -39.3865 -39.3828 -39.3828 -39.3806 -39.3806 -39.3768 -39.3768 -31.3834 -31.3834 -31.3829 -31.3829 -30.7464 -30.7464 -30.7463 -30.7463 -30.7190 -30.7190 -30.7183 -30.7183 -19.2294 -19.2294 -19.1165 -19.1165 -18.8155 -18.8155 -18.6718 -18.6718 -18.6586 -18.6586 -18.6138 -18.6138 -18.5859 -18.5859 -18.5664 -18.5664 -18.5276 -18.5276 -18.3419 -18.3419 -18.3242 -18.3242 -18.2957 -18.2957 -2.3049 -2.3049 -1.9607 -1.9607 -1.8450 -1.8450 -1.7383 -1.7383 -1.6260 -1.6260 -1.5095 -1.5095 -1.4413 -1.4413 -1.2921 -1.2921 -1.2208 -1.2208 -1.1603 -1.1603 -1.0895 -1.0895 -0.9105 -0.9105 -0.7872 -0.7872 -0.7464 -0.7464 -0.5730 -0.5730 -0.5326 -0.5326 -0.3375 -0.3375 -0.2776 -0.2776 -0.2274 -0.2274 -0.1614 -0.1614 -0.0726 -0.0726 -0.0386 -0.0386 0.0855 0.0855 0.1598 0.1598 0.2400 0.2400 0.4346 0.4346 0.5342 0.5342 0.5677 0.5677 0.6601 0.6601 0.7471 0.7471 0.7889 0.7889 0.8905 0.8905 0.9348 0.9348 0.9453 0.9453 0.9683 0.9683 1.2172 1.2172 5.3564 5.3564 5.4469 5.4469 5.5252 5.5252 5.6081 5.6081 5.7012 5.7012 5.7115 5.7115 7.7228 7.7228 7.7263 7.7263 7.9404 7.9404 8.1470 8.1470 10.7441 10.7441 12.3015 12.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1727 ( 22791 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3860 -39.3860 -39.3843 -39.3843 -39.3790 -39.3790 -39.3774 -39.3774 -31.3833 -31.3833 -31.3830 -31.3830 -30.7465 -30.7465 -30.7463 -30.7463 -30.7189 -30.7189 -30.7185 -30.7185 -19.2069 -19.2069 -19.1426 -19.1426 -18.8014 -18.8014 -18.7524 -18.7524 -18.6409 -18.6409 -18.6124 -18.6124 -18.5391 -18.5391 -18.5339 -18.5339 -18.5055 -18.5055 -18.3998 -18.3998 -18.3321 -18.3321 -18.2802 -18.2802 -2.3036 -2.3036 -1.9593 -1.9593 -1.8229 -1.8229 -1.6762 -1.6762 -1.6214 -1.6214 -1.5598 -1.5598 -1.4035 -1.4035 -1.3710 -1.3710 -1.2496 -1.2496 -1.1393 -1.1393 -1.0946 -1.0946 -0.9709 -0.9709 -0.9000 -0.9000 -0.7027 -0.7027 -0.5764 -0.5764 -0.4365 -0.4365 -0.3945 -0.3945 -0.2965 -0.2965 -0.1912 -0.1912 -0.1320 -0.1320 -0.0871 -0.0871 0.0777 0.0777 0.1671 0.1671 0.2219 0.2219 0.3713 0.3713 0.3736 0.3736 0.4907 0.4907 0.5252 0.5252 0.5794 0.5794 0.5880 0.5880 0.8376 0.8376 0.8643 0.8643 0.8980 0.8980 0.9181 0.9181 1.0932 1.0932 1.2006 1.2006 5.3806 5.3806 5.4268 5.4268 5.5416 5.5416 5.5881 5.5881 5.7003 5.7003 5.7160 5.7160 7.7035 7.7035 7.7101 7.7101 7.9451 7.9451 8.1559 8.1559 11.0057 11.0057 11.6864 11.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 22819 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3857 -39.3857 -39.3835 -39.3835 -39.3798 -39.3798 -39.3776 -39.3776 -31.3836 -31.3836 -31.3833 -31.3833 -30.7469 -30.7469 -30.7468 -30.7468 -30.7190 -30.7190 -30.7186 -30.7186 -19.1430 -19.1430 -19.0499 -19.0499 -18.8410 -18.8410 -18.7425 -18.7425 -18.6578 -18.6578 -18.6414 -18.6414 -18.6110 -18.6110 -18.5859 -18.5859 -18.4872 -18.4872 -18.3783 -18.3783 -18.3241 -18.3241 -18.2936 -18.2936 -2.1901 -2.1901 -1.9041 -1.9041 -1.8067 -1.8067 -1.6885 -1.6885 -1.6225 -1.6225 -1.5646 -1.5646 -1.5298 -1.5298 -1.4448 -1.4448 -1.2438 -1.2438 -1.2326 -1.2326 -1.1045 -1.1045 -1.0401 -1.0401 -0.8103 -0.8103 -0.7631 -0.7631 -0.5433 -0.5433 -0.5062 -0.5062 -0.4198 -0.4198 -0.3579 -0.3579 -0.2325 -0.2325 -0.1303 -0.1303 0.0725 0.0725 0.1559 0.1559 0.1917 0.1917 0.3261 0.3261 0.3817 0.3817 0.3932 0.3932 0.4735 0.4735 0.5763 0.5763 0.6122 0.6122 0.7294 0.7294 0.7685 0.7685 0.8401 0.8401 0.9170 0.9170 0.9452 0.9452 0.9723 0.9723 1.0836 1.0836 5.3812 5.3812 5.4339 5.4339 5.5203 5.5203 5.5757 5.5757 5.6656 5.6656 5.6774 5.6774 7.7216 7.7216 7.7261 7.7261 7.9901 7.9901 8.1953 8.1953 11.4560 11.4560 12.7811 12.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1727 ( 22816 PWs) bands (ev): -54.7126 -54.7126 -54.7126 -54.7126 -39.3854 -39.3854 -39.3843 -39.3843 -39.3790 -39.3790 -39.3780 -39.3780 -31.3835 -31.3835 -31.3833 -31.3833 -30.7470 -30.7470 -30.7468 -30.7468 -30.7190 -30.7190 -30.7186 -30.7186 -19.1307 -19.1307 -19.0659 -19.0659 -18.8289 -18.8289 -18.7831 -18.7831 -18.6595 -18.6595 -18.6391 -18.6391 -18.5645 -18.5645 -18.5533 -18.5533 -18.4940 -18.4940 -18.4397 -18.4397 -18.3200 -18.3200 -18.2772 -18.2772 -2.1926 -2.1926 -1.8969 -1.8969 -1.8348 -1.8348 -1.7140 -1.7140 -1.6112 -1.6112 -1.5754 -1.5754 -1.5190 -1.5190 -1.3453 -1.3453 -1.2653 -1.2653 -1.2119 -1.2119 -1.1554 -1.1554 -1.0034 -1.0034 -0.8687 -0.8687 -0.7450 -0.7450 -0.6404 -0.6404 -0.5154 -0.5154 -0.3788 -0.3788 -0.2492 -0.2492 -0.2008 -0.2008 -0.0960 -0.0960 -0.0153 -0.0153 0.0168 0.0168 0.2024 0.2024 0.3833 0.3833 0.3996 0.3996 0.4731 0.4731 0.5022 0.5022 0.5535 0.5535 0.6227 0.6227 0.6833 0.6833 0.7874 0.7874 0.8286 0.8286 0.8526 0.8526 0.9036 0.9036 1.0175 1.0175 1.1130 1.1130 5.3949 5.3949 5.4226 5.4226 5.5252 5.5252 5.5607 5.5607 5.6677 5.6677 5.6853 5.6853 7.7047 7.7047 7.7083 7.7083 7.9938 7.9938 8.2007 8.2007 11.6948 11.6948 12.2909 12.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 22842 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3846 -39.3846 -39.3846 -39.3846 -39.3787 -39.3787 -39.3787 -39.3787 -31.3836 -31.3836 -31.3836 -31.3836 -30.7471 -30.7471 -30.7471 -30.7471 -30.7188 -30.7188 -30.7188 -30.7188 -19.0499 -19.0499 -19.0499 -19.0499 -18.8205 -18.8205 -18.8205 -18.8205 -18.6575 -18.6575 -18.6575 -18.6575 -18.6152 -18.6152 -18.6152 -18.6152 -18.4314 -18.4314 -18.4314 -18.4314 -18.3054 -18.3054 -18.3054 -18.3054 -1.9742 -1.9742 -1.9742 -1.9742 -1.7672 -1.7672 -1.7672 -1.7672 -1.7347 -1.7347 -1.7347 -1.7347 -1.4464 -1.4464 -1.4464 -1.4464 -1.2871 -1.2871 -1.2871 -1.2871 -0.9425 -0.9425 -0.9425 -0.9425 -0.6875 -0.6875 -0.6875 -0.6875 -0.6204 -0.6204 -0.6204 -0.6204 -0.4672 -0.4672 -0.4672 -0.4672 -0.2533 -0.2533 -0.2533 -0.2533 0.1413 0.1413 0.1413 0.1413 0.2497 0.2497 0.2497 0.2497 0.5098 0.5098 0.5098 0.5098 0.5528 0.5528 0.5528 0.5528 0.6998 0.6998 0.6998 0.6998 0.7864 0.7864 0.7864 0.7864 0.9212 0.9212 0.9212 0.9212 0.9683 0.9683 0.9683 0.9683 5.4105 5.4105 5.4105 5.4105 5.5381 5.5381 5.5381 5.5381 5.6540 5.6540 5.6540 5.6540 7.7236 7.7236 7.7236 7.7236 8.1170 8.1170 8.1170 8.1170 12.3882 12.3882 12.3882 12.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1727 ( 22852 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3847 -39.3847 -39.3847 -39.3847 -39.3787 -39.3787 -39.3787 -39.3787 -31.3836 -31.3836 -31.3835 -31.3835 -30.7472 -30.7472 -30.7470 -30.7470 -30.7190 -30.7190 -30.7186 -30.7186 -19.0506 -19.0506 -19.0506 -19.0506 -18.8253 -18.8253 -18.8248 -18.8248 -18.6688 -18.6688 -18.6665 -18.6665 -18.5728 -18.5728 -18.5707 -18.5707 -18.4751 -18.4751 -18.4684 -18.4684 -18.2962 -18.2962 -18.2900 -18.2900 -2.0034 -2.0034 -2.0033 -2.0033 -1.7967 -1.7967 -1.7905 -1.7905 -1.6728 -1.6728 -1.6708 -1.6708 -1.4946 -1.4946 -1.4848 -1.4848 -1.1465 -1.1465 -1.1428 -1.1428 -1.0192 -1.0192 -1.0117 -1.0117 -0.8380 -0.8380 -0.8363 -0.8363 -0.4968 -0.4968 -0.4912 -0.4912 -0.3933 -0.3933 -0.3816 -0.3816 -0.2306 -0.2306 -0.2219 -0.2219 -0.1216 -0.1216 -0.1147 -0.1147 0.3872 0.3872 0.3881 0.3881 0.5156 0.5156 0.5245 0.5245 0.5729 0.5729 0.5857 0.5857 0.6507 0.6507 0.6620 0.6620 0.8149 0.8149 0.8176 0.8176 0.8848 0.8848 0.8854 0.8854 0.9848 0.9848 0.9895 0.9895 5.4105 5.4105 5.4121 5.4121 5.5254 5.5254 5.5347 5.5347 5.6580 5.6580 5.6657 5.6657 7.7069 7.7069 7.7072 7.7072 8.1204 8.1204 8.1210 8.1210 12.6032 12.6032 12.6045 12.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 22804 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3853 -39.3853 -39.3840 -39.3840 -39.3793 -39.3793 -39.3780 -39.3780 -31.3838 -31.3838 -31.3836 -31.3836 -30.7473 -30.7473 -30.7473 -30.7473 -30.7190 -30.7190 -30.7188 -30.7188 -19.1002 -19.1002 -19.0148 -19.0148 -18.8722 -18.8722 -18.7794 -18.7794 -18.6274 -18.6274 -18.6191 -18.6191 -18.6089 -18.6089 -18.5858 -18.5858 -18.4760 -18.4760 -18.4070 -18.4070 -18.3463 -18.3463 -18.3197 -18.3197 -2.3392 -2.3392 -2.0276 -2.0276 -1.9344 -1.9344 -1.8249 -1.8249 -1.7998 -1.7998 -1.6165 -1.6165 -1.5001 -1.5001 -1.2566 -1.2566 -1.1777 -1.1777 -1.1742 -1.1742 -1.0407 -1.0407 -0.9400 -0.9400 -0.8839 -0.8839 -0.6594 -0.6594 -0.5642 -0.5642 -0.4705 -0.4705 -0.4069 -0.4069 -0.2205 -0.2205 -0.1859 -0.1859 -0.0021 -0.0021 0.0890 0.0890 0.1797 0.1797 0.2129 0.2129 0.3559 0.3559 0.3647 0.3647 0.3883 0.3883 0.5368 0.5368 0.5870 0.5870 0.6769 0.6769 0.7213 0.7213 0.7693 0.7693 0.8434 0.8434 0.8782 0.8782 0.8858 0.8858 0.9693 0.9693 0.9841 0.9841 5.4027 5.4027 5.4334 5.4334 5.5275 5.5275 5.5657 5.5657 5.6352 5.6352 5.6472 5.6472 7.7179 7.7179 7.7224 7.7224 7.9025 7.9025 8.1087 8.1087 12.0992 12.0992 13.2715 13.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1727 ( 22823 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3850 -39.3850 -39.3844 -39.3844 -39.3789 -39.3789 -39.3783 -39.3783 -31.3838 -31.3838 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12.3133 12.8449 12.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 22814 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3846 -39.3846 -39.3846 -39.3846 -39.3787 -39.3787 -39.3787 -39.3787 -31.3838 -31.3838 -31.3838 -31.3838 -30.7475 -30.7475 -30.7475 -30.7475 -30.7190 -30.7190 -30.7190 -30.7190 -19.0474 -19.0474 -19.0474 -19.0474 -18.8222 -18.8222 -18.8222 -18.8222 -18.6204 -18.6204 -18.6204 -18.6204 -18.6024 -18.6024 -18.6024 -18.6024 -18.4446 -18.4446 -18.4446 -18.4446 -18.3416 -18.3416 -18.3416 -18.3416 -2.2805 -2.2805 -2.2805 -2.2805 -1.9507 -1.9507 -1.9507 -1.9507 -1.7021 -1.7021 -1.7021 -1.7021 -1.3802 -1.3802 -1.3802 -1.3802 -1.1470 -1.1470 -1.1470 -1.1470 -0.8455 -0.8455 -0.8455 -0.8455 -0.8223 -0.8223 -0.8223 -0.8223 -0.5139 -0.5139 -0.5139 -0.5139 -0.3012 -0.3012 -0.3012 -0.3012 -0.0287 -0.0287 -0.0287 -0.0287 0.0287 0.0287 0.0287 0.0287 0.2757 0.2757 0.2757 0.2757 0.5513 0.5513 0.5513 0.5513 0.5843 0.5843 0.5843 0.5843 0.7065 0.7065 0.7065 0.7065 0.7506 0.7506 0.7506 0.7506 0.8825 0.8825 0.8825 0.8825 0.9300 0.9300 0.9300 0.9300 5.4233 5.4233 5.4233 5.4233 5.5451 5.5451 5.5451 5.5451 5.6262 5.6262 5.6262 5.6262 7.7181 7.7181 7.7181 7.7181 7.9641 7.9641 7.9641 7.9641 12.9015 12.9015 12.9015 12.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1727 ( 22826 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3847 -39.3847 -39.3847 -39.3847 -39.3786 -39.3786 -39.3786 -39.3786 -31.3839 -31.3839 -31.3838 -31.3838 -30.7476 -30.7476 -30.7475 -30.7475 -30.7191 -30.7191 -30.7189 -30.7189 -19.0466 -19.0466 -19.0466 -19.0466 -18.8278 -18.8278 -18.8276 -18.8276 -18.6337 -18.6337 -18.6321 -18.6321 -18.5714 -18.5714 -18.5703 -18.5703 -18.4657 -18.4657 -18.4601 -18.4601 -18.3403 -18.3403 -18.3353 -18.3353 -2.2801 -2.2801 -2.2801 -2.2801 -1.8615 -1.8615 -1.8604 -1.8604 -1.6726 -1.6726 -1.6705 -1.6705 -1.5097 -1.5097 -1.5058 -1.5058 -1.3058 -1.3058 -1.3030 -1.3030 -0.9529 -0.9529 -0.9462 -0.9462 -0.6132 -0.6132 -0.6088 -0.6088 -0.3915 -0.3915 -0.3906 -0.3906 -0.3059 -0.3059 -0.2971 -0.2971 -0.0296 -0.0296 -0.0190 -0.0190 0.0541 0.0541 0.0630 0.0630 0.2848 0.2848 0.2872 0.2872 0.4928 0.4928 0.5014 0.5014 0.5736 0.5736 0.5785 0.5785 0.6201 0.6201 0.6269 0.6269 0.7750 0.7750 0.7786 0.7786 0.8560 0.8560 0.8561 0.8561 0.9590 0.9590 0.9666 0.9666 5.4246 5.4246 5.4257 5.4257 5.5372 5.5372 5.5451 5.5451 5.6290 5.6290 5.6360 5.6360 7.7057 7.7057 7.7057 7.7057 7.9676 7.9676 7.9678 7.9678 13.0992 13.0992 13.1005 13.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 22848 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3846 -39.3846 -39.3846 -39.3846 -39.3787 -39.3787 -39.3787 -39.3787 -31.3840 -31.3840 -31.3840 -31.3840 -30.7478 -30.7478 -30.7478 -30.7478 -30.7190 -30.7190 -30.7190 -30.7190 -19.0526 -19.0526 -19.0526 -19.0526 -18.8005 -18.8005 -18.8005 -18.8005 -18.6207 -18.6207 -18.6207 -18.6207 -18.5954 -18.5954 -18.5954 -18.5954 -18.4520 -18.4520 -18.4520 -18.4520 -18.3568 -18.3568 -18.3568 -18.3568 -2.4000 -2.4000 -2.4000 -2.4000 -2.0238 -2.0238 -2.0238 -2.0238 -1.6686 -1.6686 -1.6686 -1.6686 -1.3373 -1.3373 -1.3373 -1.3373 -1.1156 -1.1156 -1.1156 -1.1156 -0.9148 -0.9148 -0.9148 -0.9148 -0.6750 -0.6750 -0.6750 -0.6750 -0.6106 -0.6106 -0.6106 -0.6106 -0.2416 -0.2416 -0.2416 -0.2416 -0.0870 -0.0870 -0.0870 -0.0870 0.2024 0.2024 0.2024 0.2024 0.3304 0.3304 0.3304 0.3304 0.4815 0.4815 0.4815 0.4815 0.5993 0.5993 0.5993 0.5993 0.7561 0.7561 0.7561 0.7561 0.7760 0.7760 0.7760 0.7760 0.8019 0.8019 0.8019 0.8019 0.9106 0.9106 0.9106 0.9106 5.4297 5.4297 5.4297 5.4297 5.5476 5.5476 5.5476 5.5476 5.6128 5.6128 5.6128 5.6128 7.7151 7.7151 7.7151 7.7151 7.8890 7.8890 7.8890 7.8890 13.2468 13.2468 13.2468 13.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1727 ( 22820 PWs) bands (ev): -54.7125 -54.7125 -54.7125 -54.7125 -39.3846 -39.3846 -39.3846 -39.3846 -39.3786 -39.3786 -39.3786 -39.3786 -31.3840 -31.3840 -31.3840 -31.3840 -30.7478 -30.7478 -30.7478 -30.7478 -30.7190 -30.7190 -30.7190 -30.7190 -19.0517 -19.0517 -19.0517 -19.0517 -18.8023 -18.8023 -18.8023 -18.8023 -18.6462 -18.6462 -18.6462 -18.6462 -18.5630 -18.5630 -18.5630 -18.5630 -18.4511 -18.4511 -18.4511 -18.4511 -18.3638 -18.3638 -18.3638 -18.3638 -2.3946 -2.3946 -2.3946 -2.3946 -1.8867 -1.8867 -1.8867 -1.8867 -1.6951 -1.6951 -1.6951 -1.6951 -1.4661 -1.4661 -1.4661 -1.4661 -1.3649 -1.3649 -1.3649 -1.3649 -0.9322 -0.9322 -0.9322 -0.9322 -0.5625 -0.5625 -0.5625 -0.5625 -0.3280 -0.3280 -0.3280 -0.3280 -0.2414 -0.2414 -0.2414 -0.2414 0.0136 0.0136 0.0136 0.0136 0.1814 0.1814 0.1814 0.1814 0.2835 0.2835 0.2835 0.2835 0.4093 0.4093 0.4093 0.4093 0.5126 0.5126 0.5126 0.5126 0.7401 0.7401 0.7401 0.7401 0.7540 0.7540 0.7540 0.7540 0.8044 0.8044 0.8044 0.8044 0.9521 0.9521 0.9521 0.9521 5.4320 5.4320 5.4320 5.4320 5.5476 5.5476 5.5476 5.5476 5.6160 5.6160 5.6160 5.6160 7.7047 7.7047 7.7047 7.7047 7.8918 7.8918 7.8918 7.8918 13.4437 13.4437 13.4437 13.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9446 ev ! total energy = -877.09110404 Ry Harris-Foulkes estimate = -877.09110405 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -444.84582340 Ry hartree contribution = 273.15253631 Ry xc contribution = -158.49670745 Ry ewald contribution = -546.90110950 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li2TiF6.save init_run : 6.56s CPU 6.87s WALL ( 1 calls) electrons : 286.99s CPU 295.48s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.12s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 251.93s CPU 260.19s WALL ( 13 calls) sum_band : 34.19s CPU 34.38s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.12s WALL ( 14 calls) newd : 0.60s CPU 0.61s WALL ( 14 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.95s CPU 0.97s WALL ( 540 calls) cegterg : 242.90s CPU 250.58s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.57s WALL ( 260 calls) addusdens : 0.31s CPU 0.30s WALL ( 13 calls) Called by *egterg: h_psi : 163.58s CPU 164.62s WALL ( 863 calls) s_psi : 11.62s CPU 11.61s WALL ( 863 calls) g_psi : 0.57s CPU 0.57s WALL ( 583 calls) cdiaghg : 27.09s CPU 27.43s WALL ( 843 calls) cegterg:over : 15.48s CPU 15.47s WALL ( 583 calls) cegterg:upda : 14.07s CPU 14.05s WALL ( 583 calls) cegterg:last : 7.04s CPU 7.07s WALL ( 278 calls) cdiaghg:chol : 1.73s CPU 1.77s WALL ( 843 calls) cdiaghg:inve : 1.28s CPU 1.35s WALL ( 843 calls) cdiaghg:para : 2.43s CPU 2.42s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 135.32s CPU 136.44s WALL ( 863 calls) h_psi:vnl : 26.58s CPU 26.54s WALL ( 863 calls) add_vuspsi : 12.98s CPU 13.02s WALL ( 863 calls) General routines calbec : 18.58s CPU 18.53s WALL ( 1123 calls) fft : 0.15s CPU 0.17s WALL ( 262 calls) fftw : 151.90s CPU 152.89s WALL ( 470540 calls) Parallel routines fft_scatter : 42.58s CPU 42.68s WALL ( 470802 calls) PWSCF : 5m 2.60s CPU 5m14.87s WALL This run was terminated on: 18: 6: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=