Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:13 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 77 77 22 2987 2987 462 Max 78 78 23 2990 2990 465 Sum 2789 2789 811 107561 107561 16653 bravais-lattice index = 14 lattice parameter (alat) = 10.4802 a.u. unit-cell volume = 762.2628 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 10.480165 celldm(2)= 1.000000 celldm(3)= 0.853789 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.631199 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.631199 0.775621 0.000000 ) a(3) = ( 0.000000 0.000000 0.853789 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.813797 -0.000000 ) b(2) = ( 0.000000 1.289289 -0.000000 ) b(3) = ( 0.000000 0.000000 1.171249 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4268947 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4268947 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] 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 = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2342498), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4684997), wk = 0.0111111 k( 4) = ( 0.0000000 0.2148815 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2148815 0.2342498), wk = 0.0222222 k( 6) = ( 0.0000000 0.2148815 0.4684997), wk = 0.0222222 k( 7) = ( 0.0000000 0.4297630 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.4297630 0.2342498), wk = 0.0222222 k( 9) = ( 0.0000000 0.4297630 0.4684997), wk = 0.0222222 k( 10) = ( 0.0000000 -0.6446445 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.6446445 0.2342498), wk = 0.0111111 k( 12) = ( 0.0000000 -0.6446445 0.4684997), wk = 0.0111111 k( 13) = ( 0.1666667 0.1356329 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1356329 0.2342498), wk = 0.0222222 k( 15) = ( 0.1666667 0.1356329 0.4684997), wk = 0.0222222 k( 16) = ( 0.1666667 0.3505144 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.3505144 0.2342498), wk = 0.0222222 k( 18) = ( 0.1666667 0.3505144 0.4684997), wk = 0.0222222 k( 19) = ( 0.1666667 0.5653959 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.5653959 0.2342498), wk = 0.0222222 k( 21) = ( 0.1666667 0.5653959 0.4684997), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5090116 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5090116 0.2342498), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5090116 0.4684997), wk = 0.0222222 k( 25) = ( 0.1666667 -0.2941301 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.2941301 0.2342498), wk = 0.0222222 k( 27) = ( 0.1666667 -0.2941301 0.4684997), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0792486 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0792486 0.2342498), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0792486 0.4684997), wk = 0.0222222 k( 31) = ( 0.3333333 0.2712658 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.2712658 0.2342498), wk = 0.0222222 k( 33) = ( 0.3333333 0.2712658 0.4684997), wk = 0.0222222 k( 34) = ( 0.3333333 0.4861473 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.4861473 0.2342498), wk = 0.0222222 k( 36) = ( 0.3333333 0.4861473 0.4684997), wk = 0.0222222 k( 37) = ( 0.3333333 0.7010288 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.7010288 0.2342498), wk = 0.0222222 k( 39) = ( 0.3333333 0.7010288 0.4684997), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3733787 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3733787 0.2342498), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3733787 0.4684997), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1584972 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1584972 0.2342498), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1584972 0.4684997), wk = 0.0222222 k( 46) = ( 0.3333333 0.0563843 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.0563843 0.2342498), wk = 0.0222222 k( 48) = ( 0.3333333 0.0563843 0.4684997), wk = 0.0222222 k( 49) = ( -0.5000000 -0.4068987 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.4068987 0.2342498), wk = 0.0111111 k( 51) = ( -0.5000000 -0.4068987 0.4684997), wk = 0.0111111 k( 52) = ( -0.5000000 -0.1920172 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.1920172 0.2342498), wk = 0.0222222 k( 54) = ( -0.5000000 -0.1920172 0.4684997), wk = 0.0222222 k( 55) = ( -0.5000000 0.0228643 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.0228643 0.2342498), wk = 0.0222222 k( 57) = ( -0.5000000 0.0228643 0.4684997), wk = 0.0222222 k( 58) = ( -0.5000000 -1.0515431 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.0515431 0.2342498), wk = 0.0111111 k( 60) = ( -0.5000000 -1.0515431 0.4684997), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 107561 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 774, 46) NL pseudopotentials 0.73 Mb ( 387, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2990) G-vector shells 0.01 Mb ( 1499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 774, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 124, 2, 46) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 37.97570, renormalised to 38.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 5.2 total cpu time spent up to now is 33.4 secs total energy = -339.89141578 Ry Harris-Foulkes estimate = -339.94015019 Ry estimated scf accuracy < 0.06558721 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.6 total cpu time spent up to now is 46.9 secs total energy = -339.90937654 Ry Harris-Foulkes estimate = -339.93002856 Ry estimated scf accuracy < 0.03667631 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -339.91766394 Ry Harris-Foulkes estimate = -339.91770677 Ry estimated scf accuracy < 0.00041471 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.1 total cpu time spent up to now is 73.2 secs total energy = -339.91773755 Ry Harris-Foulkes estimate = -339.91774710 Ry estimated scf accuracy < 0.00002174 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 86.6 secs total energy = -339.91774664 Ry Harris-Foulkes estimate = -339.91774752 Ry estimated scf accuracy < 0.00000239 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.1 secs total energy = -339.91774713 Ry Harris-Foulkes estimate = -339.91774711 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 3.1 total cpu time spent up to now is 111.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13497 PWs) bands (ev): -40.7939 -40.7939 -40.7851 -40.7851 -40.5425 -40.5425 -40.5389 -40.5389 -9.1378 -9.1378 -9.0649 -9.0649 -9.0490 -9.0490 -9.0396 -9.0396 -8.3054 -8.3054 -8.2783 -8.2783 -8.1968 -8.1968 -8.1465 -8.1465 -8.0774 -8.0774 -8.0446 -8.0446 -1.8233 -1.8233 3.0277 3.0277 4.2738 4.2738 4.7014 4.7014 5.6382 5.6382 6.5280 6.5280 7.3170 7.3170 8.1202 8.1202 8.2980 8.2980 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 0.6039 0.6039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2342 ( 13449 PWs) bands (ev): -40.7930 -40.7930 -40.7858 -40.7858 -40.5422 -40.5422 -40.5392 -40.5392 -9.1331 -9.1331 -9.0768 -9.0768 -9.0464 -9.0464 -9.0294 -9.0294 -8.2930 -8.2930 -8.2850 -8.2850 -8.1782 -8.1782 -8.1642 -8.1642 -8.0981 -8.0981 -8.0301 -8.0301 -1.5684 -1.5684 1.9896 1.9896 4.5541 4.5541 4.8574 4.8574 5.9329 5.9329 6.7674 6.7674 7.8162 7.8162 7.9970 7.9970 8.4601 8.4601 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 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 0.4685 ( 13457 PWs) bands (ev): -40.7907 -40.7907 -40.7880 -40.7880 -40.5413 -40.5413 -40.5402 -40.5402 -9.1157 -9.1157 -9.0939 -9.0939 -9.0397 -9.0397 -9.0290 -9.0290 -8.2869 -8.2869 -8.2786 -8.2786 -8.1841 -8.1841 -8.1645 -8.1645 -8.0871 -8.0871 -8.0452 -8.0452 -0.8060 -0.8060 0.4325 0.4325 5.0889 5.0889 5.2269 5.2269 6.7377 6.7377 6.9845 6.9845 7.0879 7.0879 7.3303 7.3303 8.6941 8.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2149-0.0000 ( 13464 PWs) bands (ev): -40.7938 -40.7938 -40.7851 -40.7851 -40.5423 -40.5423 -40.5392 -40.5392 -9.1370 -9.1370 -9.0628 -9.0628 -9.0488 -9.0488 -9.0403 -9.0403 -8.3042 -8.3042 -8.2795 -8.2795 -8.1953 -8.1953 -8.1442 -8.1442 -8.0771 -8.0771 -8.0461 -8.0461 -1.6942 -1.6942 2.7455 2.7455 4.4331 4.4331 4.5288 4.5288 5.0599 5.0599 6.1206 6.1206 7.4001 7.4001 9.2018 9.2018 9.6402 9.6403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2149 0.2342 ( 13459 PWs) bands (ev): -40.7929 -40.7929 -40.7859 -40.7859 -40.5420 -40.5420 -40.5395 -40.5395 -9.1326 -9.1326 -9.0758 -9.0758 -9.0460 -9.0460 -9.0290 -9.0290 -8.2924 -8.2924 -8.2850 -8.2850 -8.1776 -8.1776 -8.1625 -8.1625 -8.0971 -8.0971 -8.0310 -8.0310 -1.4375 -1.4375 2.0463 2.0463 4.0299 4.0299 4.8694 4.8694 5.2515 5.2515 6.3376 6.3376 7.7819 7.7819 8.7534 8.7534 9.1397 9.1398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2149 0.4685 ( 13443 PWs) bands (ev): -40.7907 -40.7907 -40.7880 -40.7880 -40.5413 -40.5413 -40.5403 -40.5403 -9.1156 -9.1156 -9.0937 -9.0937 -9.0386 -9.0386 -9.0278 -9.0278 -8.2865 -8.2865 -8.2783 -8.2783 -8.1822 -8.1822 -8.1649 -8.1649 -8.0860 -8.0860 -8.0453 -8.0453 -0.6702 -0.6702 0.5682 0.5682 4.4639 4.4639 5.1332 5.1332 5.5483 5.5483 6.1890 6.1890 7.1408 7.1408 7.7287 7.7287 8.6932 8.6932 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4298-0.0000 ( 13439 PWs) bands (ev): -40.7935 -40.7935 -40.7851 -40.7851 -40.5417 -40.5417 -40.5399 -40.5399 -9.1355 -9.1355 -9.0586 -9.0586 -9.0486 -9.0486 -9.0417 -9.0417 -8.3016 -8.3016 -8.2821 -8.2821 -8.1923 -8.1923 -8.1395 -8.1395 -8.0762 -8.0762 -8.0492 -8.0492 -1.3773 -1.3773 2.1376 2.1376 3.5996 3.5996 4.5767 4.5767 5.1265 5.1265 6.6219 6.6219 7.5966 7.5966 8.4557 8.4557 9.7805 9.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4298 0.2342 ( 13440 PWs) bands (ev): -40.7926 -40.7926 -40.7858 -40.7858 -40.5416 -40.5416 -40.5401 -40.5401 -9.1316 -9.1316 -9.0739 -9.0739 -9.0452 -9.0452 -9.0280 -9.0280 -8.2920 -8.2920 -8.2843 -8.2843 -8.1771 -8.1771 -8.1586 -8.1586 -8.0951 -8.0951 -8.0329 -8.0329 -1.1152 -1.1152 2.0080 2.0080 3.3977 3.3977 4.3095 4.3095 4.7060 4.7060 6.1973 6.1973 7.7688 7.7688 8.7149 8.7149 9.2888 9.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4298 0.4685 ( 13452 PWs) bands (ev): -40.7905 -40.7905 -40.7879 -40.7879 -40.5412 -40.5412 -40.5406 -40.5406 -9.1155 -9.1155 -9.0932 -9.0932 -9.0364 -9.0364 -9.0255 -9.0255 -8.2860 -8.2860 -8.2776 -8.2776 -8.1784 -8.1784 -8.1661 -8.1661 -8.0835 -8.0835 -8.0455 -8.0455 -0.3347 -0.3347 0.8941 0.8941 3.6162 3.6162 4.5158 4.5158 4.6006 4.6006 4.9357 4.9357 7.5091 7.5091 7.7212 7.7212 9.4206 9.4206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6446 0.0000 ( 13416 PWs) bands (ev): -40.7933 -40.7933 -40.7851 -40.7851 -40.5409 -40.5409 -40.5409 -40.5409 -9.1347 -9.1347 -9.0563 -9.0563 -9.0488 -9.0488 -9.0422 -9.0422 -8.3002 -8.3002 -8.2834 -8.2834 -8.1909 -8.1909 -8.1370 -8.1370 -8.0756 -8.0756 -8.0508 -8.0508 -1.1695 -1.1695 1.7507 1.7507 3.3426 3.3426 4.3351 4.3351 5.6357 5.6357 7.2200 7.2200 7.5830 7.5830 7.6013 7.6013 9.4917 9.4917 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 0.6464 0.6464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6446 0.2342 ( 13440 PWs) bands (ev): -40.7925 -40.7925 -40.7858 -40.7858 -40.5409 -40.5409 -40.5409 -40.5409 -9.1311 -9.1311 -9.0730 -9.0730 -9.0448 -9.0448 -9.0274 -9.0274 -8.2920 -8.2920 -8.2838 -8.2838 -8.1770 -8.1770 -8.1564 -8.1564 -8.0940 -8.0940 -8.0337 -8.0337 -0.9032 -0.9032 1.8103 1.8103 3.1923 3.1923 4.3453 4.3453 4.4595 4.4595 5.7062 5.7062 8.3936 8.3936 8.6039 8.6039 9.5433 9.5433 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6446 0.4685 ( 13448 PWs) bands (ev): -40.7904 -40.7904 -40.7878 -40.7878 -40.5410 -40.5410 -40.5410 -40.5410 -9.1154 -9.1154 -9.0931 -9.0931 -9.0353 -9.0353 -9.0243 -9.0243 -8.2858 -8.2858 -8.2773 -8.2773 -8.1764 -8.1764 -8.1667 -8.1667 -8.0822 -8.0822 -8.0456 -8.0456 -0.1120 -0.1120 1.0956 1.0956 3.1525 3.1525 4.1419 4.1419 4.3234 4.3234 4.5273 4.5273 7.5676 7.5676 7.6339 7.6339 10.9352 10.9352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1356-0.0000 ( 13464 PWs) bands (ev): -40.7938 -40.7938 -40.7851 -40.7851 -40.5423 -40.5423 -40.5392 -40.5392 -9.1370 -9.1370 -9.0628 -9.0628 -9.0488 -9.0488 -9.0403 -9.0403 -8.3042 -8.3042 -8.2795 -8.2795 -8.1953 -8.1953 -8.1442 -8.1442 -8.0771 -8.0771 -8.0461 -8.0461 -1.6942 -1.6942 2.7455 2.7455 4.4331 4.4331 4.5288 4.5288 5.0599 5.0599 6.1206 6.1206 7.4001 7.4001 9.2018 9.2018 9.6402 9.6404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1356 0.2342 ( 13459 PWs) bands (ev): -40.7929 -40.7929 -40.7859 -40.7859 -40.5420 -40.5420 -40.5395 -40.5395 -9.1326 -9.1326 -9.0758 -9.0758 -9.0460 -9.0460 -9.0290 -9.0290 -8.2924 -8.2924 -8.2850 -8.2850 -8.1776 -8.1776 -8.1625 -8.1625 -8.0971 -8.0971 -8.0310 -8.0310 -1.4375 -1.4375 2.0463 2.0463 4.0299 4.0299 4.8694 4.8694 5.2515 5.2515 6.3376 6.3376 7.7819 7.7819 8.7534 8.7534 9.1398 9.1398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1356 0.4685 ( 13443 PWs) bands (ev): -40.7907 -40.7907 -40.7880 -40.7880 -40.5413 -40.5413 -40.5403 -40.5403 -9.1156 -9.1156 -9.0937 -9.0937 -9.0386 -9.0386 -9.0278 -9.0278 -8.2865 -8.2865 -8.2783 -8.2783 -8.1822 -8.1822 -8.1649 -8.1649 -8.0860 -8.0860 -8.0453 -8.0453 -0.6702 -0.6702 0.5682 0.5682 4.4639 4.4639 5.1332 5.1332 5.5483 5.5483 6.1890 6.1890 7.1408 7.1408 7.7287 7.7287 8.6932 8.6932 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505-0.0000 ( 13463 PWs) bands (ev): -40.7936 -40.7936 -40.7850 -40.7850 -40.5417 -40.5417 -40.5399 -40.5399 -9.1362 -9.1362 -9.0592 -9.0592 -9.0482 -9.0482 -9.0415 -9.0415 -8.3026 -8.3026 -8.2817 -8.2817 -8.1927 -8.1927 -8.1395 -8.1395 -8.0770 -8.0770 -8.0475 -8.0475 -1.4472 -1.4472 2.6795 2.6795 3.2402 3.2402 4.9367 4.9367 5.3229 5.3229 5.4921 5.4921 7.3393 7.3393 9.3253 9.3253 9.3926 9.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505 0.2342 ( 13448 PWs) bands (ev): -40.7927 -40.7927 -40.7858 -40.7858 -40.5416 -40.5416 -40.5401 -40.5401 -9.1320 -9.1320 -9.0739 -9.0739 -9.0450 -9.0450 -9.0285 -9.0285 -8.2921 -8.2921 -8.2849 -8.2849 -8.1765 -8.1765 -8.1595 -8.1595 -8.0948 -8.0948 -8.0320 -8.0320 -1.1856 -1.1856 2.2279 2.2279 3.4654 3.4654 4.0849 4.0849 5.3793 5.3793 5.6293 5.6293 7.5768 7.5768 8.4262 8.4262 9.3876 9.3876 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 0.7456 0.7456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505 0.4685 ( 13450 PWs) bands (ev): -40.7905 -40.7905 -40.7879 -40.7879 -40.5412 -40.5412 -40.5406 -40.5406 -9.1154 -9.1154 -9.0929 -9.0929 -9.0369 -9.0369 -9.0263 -9.0263 -8.2865 -8.2865 -8.2775 -8.2775 -8.1791 -8.1791 -8.1654 -8.1654 -8.0833 -8.0833 -8.0450 -8.0450 -0.4043 -0.4043 0.8474 0.8474 4.1098 4.1098 4.2720 4.2720 4.9356 4.9356 5.0849 5.0849 7.2699 7.2699 7.6846 7.6846 8.9616 8.9616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5654-0.0000 ( 13437 PWs) bands (ev): -40.7933 -40.7933 -40.7851 -40.7851 -40.5409 -40.5409 -40.5409 -40.5409 -9.1347 -9.1347 -9.0565 -9.0565 -9.0484 -9.0484 -9.0424 -9.0424 -8.3004 -8.3004 -8.2832 -8.2832 -8.1908 -8.1908 -8.1370 -8.1370 -8.0760 -8.0760 -8.0505 -8.0505 -1.1725 -1.1725 1.9163 1.9163 2.7870 2.7870 5.2089 5.2089 5.6253 5.6253 6.6322 6.6322 7.3076 7.3076 7.9085 7.9085 8.7912 8.7912 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 0.7971 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5654 0.2342 ( 13454 PWs) bands (ev): -40.7925 -40.7925 -40.7859 -40.7859 -40.5409 -40.5409 -40.5409 -40.5409 -9.1310 -9.1310 -9.0731 -9.0731 -9.0447 -9.0447 -9.0274 -9.0274 -8.2918 -8.2918 -8.2840 -8.2840 -8.1769 -8.1769 -8.1565 -8.1565 -8.0939 -8.0939 -8.0338 -8.0338 -0.9061 -0.9061 1.9145 1.9145 2.9321 2.9321 4.0414 4.0414 5.2034 5.2034 5.7239 5.7239 7.7052 7.7052 8.3475 8.3475 9.4807 9.4807 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5654 0.4685 ( 13434 PWs) bands (ev): -40.7904 -40.7904 -40.7878 -40.7878 -40.5410 -40.5410 -40.5410 -40.5410 -9.1154 -9.1154 -9.0931 -9.0931 -9.0353 -9.0353 -9.0243 -9.0243 -8.2861 -8.2861 -8.2769 -8.2769 -8.1765 -8.1765 -8.1667 -8.1667 -8.0822 -8.0822 -8.0456 -8.0456 -0.1145 -0.1145 1.0971 1.0971 3.3257 3.3257 3.8190 3.8190 4.2968 4.2968 4.6078 4.6078 7.6656 7.6656 8.3039 8.3039 9.5237 9.5237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5090 0.0000 ( 13483 PWs) bands (ev): -40.7933 -40.7933 -40.7853 -40.7853 -40.5418 -40.5418 -40.5399 -40.5399 -9.1341 -9.1341 -9.0573 -9.0573 -9.0492 -9.0492 -9.0422 -9.0422 -8.2996 -8.2996 -8.2826 -8.2826 -8.1915 -8.1915 -8.1394 -8.1394 -8.0750 -8.0750 -8.0523 -8.0523 -1.2169 -1.2169 1.5894 1.5894 3.0736 3.0736 5.4243 5.4243 5.5970 5.5970 7.0809 7.0809 7.7403 7.7403 7.9611 7.9611 8.8472 8.8472 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 0.9691 0.9691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5090 0.2342 ( 13463 PWs) bands (ev): -40.7925 -40.7925 -40.7860 -40.7860 -40.5416 -40.5416 -40.5401 -40.5401 -9.1307 -9.1307 -9.0739 -9.0739 -9.0453 -9.0453 -9.0271 -9.0271 -8.2915 -8.2915 -8.2834 -8.2834 -8.1780 -8.1780 -8.1569 -8.1569 -8.0955 -8.0955 -8.0346 -8.0346 -0.9533 -0.9533 1.6173 1.6173 3.2390 3.2390 3.9535 3.9535 5.3159 5.3159 6.0494 6.0494 7.8667 7.8667 9.1676 9.1676 9.7078 9.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5090 0.4685 ( 13449 PWs) bands (ev): -40.7904 -40.7904 -40.7879 -40.7879 -40.5412 -40.5412 -40.5407 -40.5407 -9.1156 -9.1156 -9.0939 -9.0939 -9.0353 -9.0353 -9.0240 -9.0240 -8.2856 -8.2856 -8.2773 -8.2773 -8.1768 -8.1768 -8.1676 -8.1676 -8.0839 -8.0839 -8.0467 -8.0467 -0.1744 -0.1744 0.9805 0.9805 3.2485 3.2485 3.9597 3.9597 4.1772 4.1772 4.9244 4.9244 7.9295 7.9295 8.7798 8.7798 11.0613 11.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2941 0.0000 ( 13494 PWs) bands (ev): -40.7935 -40.7935 -40.7853 -40.7853 -40.5423 -40.5423 -40.5392 -40.5392 -9.1349 -9.1349 -9.0610 -9.0610 -9.0494 -9.0494 -9.0411 -9.0411 -8.3013 -8.3013 -8.2803 -8.2803 -8.1941 -8.1941 -8.1441 -8.1441 -8.0752 -8.0752 -8.0507 -8.0507 -1.5176 -1.5176 1.7692 1.7692 4.0772 4.0772 4.8520 4.8520 5.8494 5.8494 6.9566 6.9566 8.1565 8.1565 8.2968 8.2968 8.7433 8.7433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2941 0.2342 ( 13454 PWs) bands (ev): -40.7927 -40.7927 -40.7860 -40.7860 -40.5420 -40.5420 -40.5395 -40.5395 -9.1312 -9.1312 -9.0756 -9.0756 -9.0462 -9.0462 -9.0277 -9.0277 -8.2915 -8.2915 -8.2837 -8.2837 -8.1790 -8.1790 -8.1601 -8.1601 -8.0977 -8.0977 -8.0336 -8.0336 -1.2598 -1.2598 1.6567 1.6567 3.5981 3.5981 4.3352 4.3352 5.7473 5.7473 7.0909 7.0909 7.6766 7.6766 8.7135 8.7135 9.1577 9.1578 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2941 0.4685 ( 13449 PWs) bands (ev): -40.7906 -40.7906 -40.7880 -40.7880 -40.5413 -40.5413 -40.5403 -40.5403 -9.1159 -9.1159 -9.0945 -9.0945 -9.0369 -9.0369 -9.0255 -9.0255 -8.2855 -8.2855 -8.2782 -8.2782 -8.1802 -8.1802 -8.1668 -8.1668 -8.0867 -8.0867 -8.0471 -8.0471 -0.4951 -0.4951 0.6854 0.6854 3.4621 3.4621 4.4150 4.4150 5.0748 5.0748 6.1313 6.1313 8.1784 8.1784 9.0666 9.0666 9.3489 9.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0792-0.0000 ( 13489 PWs) bands (ev): -40.7938 -40.7938 -40.7852 -40.7852 -40.5425 -40.5425 -40.5389 -40.5389 -9.1364 -9.1364 -9.0638 -9.0638 -9.0493 -9.0493 -9.0402 -9.0402 -8.3036 -8.3036 -8.2788 -8.2788 -8.1959 -8.1959 -8.1465 -8.1465 -8.0762 -8.0762 -8.0476 -8.0476 -1.7240 -1.7240 2.2294 2.2294 4.4660 4.4660 5.0809 5.0809 5.5261 5.5261 7.3924 7.3924 7.5461 7.5461 7.8515 7.8515 8.6215 8.6215 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0792 0.2342 ( 13456 PWs) bands (ev): -40.7929 -40.7929 -40.7860 -40.7860 -40.5422 -40.5422 -40.5392 -40.5392 -9.1322 -9.1322 -9.0766 -9.0766 -9.0466 -9.0466 -9.0286 -9.0286 -8.2922 -8.2922 -8.2843 -8.2843 -8.1791 -8.1791 -8.1626 -8.1626 -8.0985 -8.0985 -8.0318 -8.0318 -1.4685 -1.4685 1.8219 1.8219 3.6631 3.6631 5.3732 5.3732 6.0138 6.0138 7.2000 7.2000 7.6261 7.6261 7.8855 7.8855 8.8095 8.8095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0792 0.4685 ( 13457 PWs) bands (ev): -40.7907 -40.7907 -40.7880 -40.7880 -40.5413 -40.5413 -40.5402 -40.5402 -9.1159 -9.1159 -9.0945 -9.0945 -9.0386 -9.0386 -9.0274 -9.0274 -8.2861 -8.2861 -8.2786 -8.2786 -8.1829 -8.1829 -8.1655 -8.1655 -8.0876 -8.0876 -8.0464 -8.0464 -0.7073 -0.7073 0.5060 0.5060 3.9375 3.9375 4.9418 4.9418 6.2271 6.2271 7.4245 7.4245 7.5948 7.5948 7.9979 7.9979 8.8659 8.8659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2713-0.0000 ( 13439 PWs) bands (ev): -40.7935 -40.7935 -40.7851 -40.7851 -40.5417 -40.5417 -40.5399 -40.5399 -9.1355 -9.1355 -9.0586 -9.0586 -9.0486 -9.0486 -9.0417 -9.0417 -8.3016 -8.3016 -8.2821 -8.2821 -8.1923 -8.1923 -8.1395 -8.1395 -8.0762 -8.0762 -8.0492 -8.0492 -1.3773 -1.3773 2.1376 2.1376 3.5996 3.5996 4.5767 4.5767 5.1265 5.1265 6.6219 6.6219 7.5966 7.5966 8.4557 8.4557 9.7805 9.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2713 0.2342 ( 13440 PWs) bands (ev): -40.7926 -40.7926 -40.7858 -40.7858 -40.5416 -40.5416 -40.5401 -40.5401 -9.1316 -9.1316 -9.0739 -9.0739 -9.0452 -9.0452 -9.0280 -9.0280 -8.2920 -8.2920 -8.2843 -8.2843 -8.1771 -8.1771 -8.1586 -8.1586 -8.0951 -8.0951 -8.0329 -8.0329 -1.1152 -1.1152 2.0080 2.0080 3.3977 3.3977 4.3095 4.3095 4.7060 4.7060 6.1973 6.1973 7.7688 7.7688 8.7149 8.7149 9.2888 9.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2713 0.4685 ( 13452 PWs) bands (ev): -40.7905 -40.7905 -40.7879 -40.7879 -40.5412 -40.5412 -40.5406 -40.5406 -9.1155 -9.1155 -9.0932 -9.0932 -9.0364 -9.0364 -9.0255 -9.0255 -8.2860 -8.2860 -8.2776 -8.2776 -8.1784 -8.1784 -8.1661 -8.1661 -8.0835 -8.0835 -8.0455 -8.0455 -0.3347 -0.3347 0.8941 0.8941 3.6162 3.6162 4.5158 4.5158 4.6006 4.6006 4.9357 4.9357 7.5091 7.5091 7.7212 7.7212 9.4206 9.4206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4861-0.0000 ( 13437 PWs) bands (ev): -40.7933 -40.7933 -40.7851 -40.7851 -40.5409 -40.5409 -40.5409 -40.5409 -9.1347 -9.1347 -9.0565 -9.0565 -9.0484 -9.0484 -9.0424 -9.0424 -8.3004 -8.3004 -8.2832 -8.2832 -8.1908 -8.1908 -8.1370 -8.1370 -8.0760 -8.0760 -8.0505 -8.0505 -1.1725 -1.1725 1.9163 1.9163 2.7870 2.7870 5.2089 5.2089 5.6253 5.6253 6.6322 6.6322 7.3076 7.3076 7.9085 7.9085 8.7912 8.7912 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 0.7971 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4861 0.2342 ( 13454 PWs) bands (ev): -40.7925 -40.7925 -40.7859 -40.7859 -40.5409 -40.5409 -40.5409 -40.5409 -9.1310 -9.1310 -9.0731 -9.0731 -9.0447 -9.0447 -9.0274 -9.0274 -8.2918 -8.2918 -8.2840 -8.2840 -8.1769 -8.1769 -8.1565 -8.1565 -8.0939 -8.0939 -8.0338 -8.0338 -0.9061 -0.9061 1.9145 1.9145 2.9321 2.9321 4.0414 4.0414 5.2034 5.2034 5.7239 5.7239 7.7052 7.7052 8.3475 8.3475 9.4807 9.4807 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4861 0.4685 ( 13434 PWs) bands (ev): -40.7904 -40.7904 -40.7878 -40.7878 -40.5410 -40.5410 -40.5410 -40.5410 -9.1154 -9.1154 -9.0931 -9.0931 -9.0353 -9.0353 -9.0243 -9.0243 -8.2861 -8.2861 -8.2769 -8.2769 -8.1765 -8.1765 -8.1667 -8.1667 -8.0822 -8.0822 -8.0456 -8.0456 -0.1145 -0.1145 1.0971 1.0971 3.3257 3.3257 3.8190 3.8190 4.2968 4.2968 4.6078 4.6078 7.6656 7.6656 8.3039 8.3039 9.5237 9.5237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7010-0.0000 ( 13474 PWs) bands (ev): -40.7932 -40.7932 -40.7853 -40.7853 -40.5418 -40.5418 -40.5399 -40.5399 -9.1334 -9.1334 -9.0567 -9.0567 -9.0492 -9.0492 -9.0425 -9.0425 -8.2988 -8.2988 -8.2827 -8.2827 -8.1911 -8.1911 -8.1393 -8.1393 -8.0747 -8.0747 -8.0535 -8.0535 -1.1223 -1.1223 1.3652 1.3652 2.8129 2.8129 5.8180 5.8180 6.7068 6.7068 7.0022 7.0022 7.1709 7.1709 7.3449 7.3449 8.4383 8.4384 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 0.0000 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 0.7010 0.2342 ( 13472 PWs) bands (ev): -40.7924 -40.7924 -40.7860 -40.7860 -40.5416 -40.5416 -40.5401 -40.5401 -9.1302 -9.1302 -9.0739 -9.0739 -9.0452 -9.0452 -9.0267 -9.0267 -8.2912 -8.2912 -8.2830 -8.2830 -8.1784 -8.1784 -8.1562 -8.1562 -8.0956 -8.0956 -8.0354 -8.0354 -0.8573 -0.8573 1.4287 1.4287 3.0492 3.0492 4.0532 4.0532 5.3039 5.3039 6.1973 6.1973 8.3472 8.3472 8.4794 8.4794 9.5457 9.5457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7010 0.4685 ( 13459 PWs) bands (ev): -40.7904 -40.7904 -40.7879 -40.7879 -40.5412 -40.5412 -40.5407 -40.5407 -9.1157 -9.1157 -9.0942 -9.0942 -9.0347 -9.0347 -9.0232 -9.0232 -8.2856 -8.2856 -8.2769 -8.2769 -8.1758 -8.1758 -8.1685 -8.1685 -8.0841 -8.0841 -8.0473 -8.0473 -0.0794 -0.0794 1.0142 1.0142 3.1462 3.1462 3.7221 3.7221 3.9328 3.9328 4.8515 4.8515 8.8839 8.8839 9.2969 9.2969 10.3884 10.3884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3734 0.0000 ( 13479 PWs) bands (ev): -40.7933 -40.7933 -40.7855 -40.7855 -40.5423 -40.5423 -40.5392 -40.5392 -9.1328 -9.1328 -9.0590 -9.0590 -9.0503 -9.0503 -9.0420 -9.0420 -8.2982 -8.2982 -8.2813 -8.2813 -8.1928 -8.1928 -8.1440 -8.1440 -8.0734 -8.0734 -8.0554 -8.0554 -1.2836 -1.2836 1.0564 1.0564 3.7281 3.7281 5.4358 5.4358 6.8170 6.8170 7.0320 7.0320 7.2740 7.2740 8.4171 8.4171 8.9063 8.9063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3734 0.2342 ( 13495 PWs) bands (ev): -40.7925 -40.7925 -40.7862 -40.7862 -40.5421 -40.5421 -40.5395 -40.5395 -9.1299 -9.1299 -9.0755 -9.0755 -9.0462 -9.0462 -9.0266 -9.0266 -8.2906 -8.2906 -8.2824 -8.2824 -8.1801 -8.1801 -8.1581 -8.1581 -8.0983 -8.0983 -8.0361 -8.0361 -1.0237 -1.0237 1.1302 1.1302 3.7872 3.7872 3.9933 3.9933 5.2171 5.2171 7.4418 7.4418 8.6397 8.6397 8.8044 8.8044 9.3307 9.3307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3734 0.4685 ( 13459 PWs) bands (ev): -40.7905 -40.7905 -40.7881 -40.7881 -40.5413 -40.5413 -40.5404 -40.5404 -9.1161 -9.1161 -9.0954 -9.0954 -9.0352 -9.0352 -9.0233 -9.0233 -8.2848 -8.2848 -8.2778 -8.2778 -8.1774 -8.1774 -8.1693 -8.1693 -8.0874 -8.0874 -8.0490 -8.0490 -0.2644 -0.2644 0.7781 0.7781 2.9106 2.9106 3.6841 3.6841 4.7853 4.7853 5.9808 5.9808 9.2674 9.2674 9.6113 9.6113 10.1514 10.1514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1585-0.0000 ( 13500 PWs) bands (ev): -40.7934 -40.7934 -40.7855 -40.7855 -40.5425 -40.5425 -40.5389 -40.5389 -9.1336 -9.1336 -9.0612 -9.0612 -9.0502 -9.0502 -9.0413 -9.0413 -8.2996 -8.2996 -8.2800 -8.2800 -8.1943 -8.1943 -8.1464 -8.1464 -8.0737 -8.0737 -8.0539 -8.0539 -1.4746 -1.4746 1.2414 1.2414 4.5569 4.5569 4.9794 4.9794 6.4336 6.4336 7.3955 7.3955 7.4917 7.4917 8.0022 8.0022 8.8936 8.8937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1585 0.2342 ( 13478 PWs) bands (ev): -40.7926 -40.7926 -40.7862 -40.7862 -40.5422 -40.5422 -40.5393 -40.5393 -9.1304 -9.1304 -9.0764 -9.0764 -9.0467 -9.0467 -9.0271 -9.0271 -8.2908 -8.2908 -8.2828 -8.2828 -8.1806 -8.1806 -8.1599 -8.1599 -8.0993 -8.0993 -8.0352 -8.0352 -1.2175 -1.2175 1.2567 1.2567 3.5498 3.5498 4.8580 4.8580 5.4983 5.4983 7.6970 7.6970 8.3209 8.3209 8.6976 8.6976 9.4758 9.4758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1585 0.4685 ( 13450 PWs) bands (ev): -40.7906 -40.7906 -40.7881 -40.7881 -40.5413 -40.5413 -40.5402 -40.5402 -9.1162 -9.1162 -9.0956 -9.0956 -9.0363 -9.0363 -9.0244 -9.0244 -8.2848 -8.2848 -8.2784 -8.2784 -8.1799 -8.1799 -8.1682 -8.1682 -8.0886 -8.0886 -8.0488 -8.0488 -0.4615 -0.4615 0.6445 0.6445 3.0217 3.0217 3.9331 3.9331 5.7385 5.7385 7.1204 7.1204 8.1247 8.1247 8.7303 8.7303 9.8204 9.8204 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0564-0.0000 ( 13494 PWs) bands (ev): -40.7935 -40.7935 -40.7853 -40.7853 -40.5423 -40.5423 -40.5392 -40.5392 -9.1349 -9.1349 -9.0610 -9.0610 -9.0494 -9.0494 -9.0411 -9.0411 -8.3013 -8.3013 -8.2803 -8.2803 -8.1941 -8.1941 -8.1441 -8.1441 -8.0752 -8.0752 -8.0507 -8.0507 -1.5176 -1.5176 1.7692 1.7692 4.0772 4.0772 4.8520 4.8520 5.8494 5.8494 6.9566 6.9566 8.1565 8.1565 8.2968 8.2968 8.7433 8.7433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0564 0.2342 ( 13454 PWs) bands (ev): -40.7927 -40.7927 -40.7860 -40.7860 -40.5420 -40.5420 -40.5395 -40.5395 -9.1312 -9.1312 -9.0756 -9.0756 -9.0462 -9.0462 -9.0277 -9.0277 -8.2915 -8.2915 -8.2837 -8.2837 -8.1790 -8.1790 -8.1601 -8.1601 -8.0977 -8.0977 -8.0336 -8.0336 -1.2598 -1.2598 1.6567 1.6567 3.5981 3.5981 4.3352 4.3352 5.7473 5.7473 7.0909 7.0909 7.6766 7.6766 8.7135 8.7135 9.1577 9.1577 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0564 0.4685 ( 13449 PWs) bands (ev): -40.7906 -40.7906 -40.7880 -40.7880 -40.5413 -40.5413 -40.5403 -40.5403 -9.1159 -9.1159 -9.0945 -9.0945 -9.0369 -9.0369 -9.0255 -9.0255 -8.2855 -8.2855 -8.2782 -8.2782 -8.1802 -8.1802 -8.1668 -8.1668 -8.0867 -8.0867 -8.0471 -8.0471 -0.4951 -0.4951 0.6854 0.6854 3.4621 3.4621 4.4150 4.4150 5.0748 5.0748 6.1313 6.1313 8.1784 8.1784 9.0666 9.0666 9.3489 9.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4069 0.0000 ( 13416 PWs) bands (ev): -40.7933 -40.7933 -40.7851 -40.7851 -40.5409 -40.5409 -40.5409 -40.5409 -9.1347 -9.1347 -9.0563 -9.0563 -9.0488 -9.0488 -9.0422 -9.0422 -8.3002 -8.3002 -8.2834 -8.2834 -8.1909 -8.1909 -8.1370 -8.1370 -8.0756 -8.0756 -8.0508 -8.0508 -1.1695 -1.1695 1.7507 1.7507 3.3426 3.3426 4.3351 4.3351 5.6357 5.6357 7.2200 7.2200 7.5830 7.5830 7.6013 7.6013 9.4917 9.4917 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 0.6464 0.6464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4069 0.2342 ( 13440 PWs) bands (ev): -40.7925 -40.7925 -40.7858 -40.7858 -40.5409 -40.5409 -40.5409 -40.5409 -9.1311 -9.1311 -9.0730 -9.0730 -9.0448 -9.0448 -9.0274 -9.0274 -8.2920 -8.2920 -8.2838 -8.2838 -8.1770 -8.1770 -8.1564 -8.1564 -8.0940 -8.0940 -8.0337 -8.0337 -0.9032 -0.9032 1.8103 1.8103 3.1923 3.1923 4.3453 4.3453 4.4595 4.4595 5.7062 5.7062 8.3936 8.3936 8.6039 8.6039 9.5433 9.5433 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4069 0.4685 ( 13448 PWs) bands (ev): -40.7904 -40.7904 -40.7878 -40.7878 -40.5410 -40.5410 -40.5410 -40.5410 -9.1154 -9.1154 -9.0931 -9.0931 -9.0353 -9.0353 -9.0243 -9.0243 -8.2858 -8.2858 -8.2773 -8.2773 -8.1764 -8.1764 -8.1667 -8.1667 -8.0822 -8.0822 -8.0456 -8.0456 -0.1120 -0.1120 1.0956 1.0956 3.1525 3.1525 4.1419 4.1419 4.3234 4.3234 4.5273 4.5273 7.5676 7.5676 7.6339 7.6339 10.9352 10.9352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1920 0.0000 ( 13483 PWs) bands (ev): -40.7933 -40.7933 -40.7853 -40.7853 -40.5418 -40.5418 -40.5399 -40.5399 -9.1341 -9.1341 -9.0573 -9.0573 -9.0492 -9.0492 -9.0422 -9.0422 -8.2996 -8.2996 -8.2826 -8.2826 -8.1915 -8.1915 -8.1394 -8.1394 -8.0750 -8.0750 -8.0523 -8.0523 -1.2169 -1.2169 1.5894 1.5894 3.0736 3.0736 5.4243 5.4243 5.5970 5.5970 7.0809 7.0809 7.7403 7.7403 7.9611 7.9611 8.8472 8.8472 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 0.9691 0.9691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1920 0.2342 ( 13463 PWs) bands (ev): -40.7925 -40.7925 -40.7860 -40.7860 -40.5416 -40.5416 -40.5401 -40.5401 -9.1307 -9.1307 -9.0739 -9.0739 -9.0453 -9.0453 -9.0271 -9.0271 -8.2915 -8.2915 -8.2834 -8.2834 -8.1780 -8.1780 -8.1569 -8.1569 -8.0955 -8.0955 -8.0346 -8.0346 -0.9533 -0.9533 1.6173 1.6173 3.2390 3.2390 3.9535 3.9535 5.3159 5.3159 6.0494 6.0494 7.8667 7.8667 9.1676 9.1676 9.7077 9.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1920 0.4685 ( 13449 PWs) bands (ev): -40.7904 -40.7904 -40.7879 -40.7879 -40.5412 -40.5412 -40.5407 -40.5407 -9.1156 -9.1156 -9.0939 -9.0939 -9.0353 -9.0353 -9.0240 -9.0240 -8.2856 -8.2856 -8.2773 -8.2773 -8.1768 -8.1768 -8.1676 -8.1676 -8.0839 -8.0839 -8.0467 -8.0467 -0.1744 -0.1744 0.9805 0.9805 3.2485 3.2485 3.9597 3.9597 4.1772 4.1772 4.9244 4.9244 7.9295 7.9295 8.7798 8.7798 11.0613 11.0614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0229 0.0000 ( 13479 PWs) bands (ev): -40.7933 -40.7933 -40.7855 -40.7855 -40.5423 -40.5423 -40.5392 -40.5392 -9.1328 -9.1328 -9.0590 -9.0590 -9.0503 -9.0503 -9.0420 -9.0420 -8.2982 -8.2982 -8.2813 -8.2813 -8.1928 -8.1928 -8.1440 -8.1440 -8.0734 -8.0734 -8.0554 -8.0554 -1.2836 -1.2836 1.0564 1.0564 3.7281 3.7281 5.4358 5.4358 6.8170 6.8170 7.0320 7.0320 7.2740 7.2740 8.4171 8.4171 8.9063 8.9063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0229 0.2342 ( 13495 PWs) bands (ev): -40.7925 -40.7925 -40.7862 -40.7862 -40.5421 -40.5421 -40.5395 -40.5395 -9.1299 -9.1299 -9.0755 -9.0755 -9.0462 -9.0462 -9.0266 -9.0266 -8.2906 -8.2906 -8.2824 -8.2824 -8.1801 -8.1801 -8.1581 -8.1581 -8.0983 -8.0983 -8.0361 -8.0361 -1.0237 -1.0237 1.1302 1.1302 3.7872 3.7872 3.9933 3.9933 5.2171 5.2171 7.4418 7.4418 8.6397 8.6397 8.8044 8.8044 9.3307 9.3307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0229 0.4685 ( 13459 PWs) bands (ev): -40.7905 -40.7905 -40.7881 -40.7881 -40.5413 -40.5413 -40.5404 -40.5404 -9.1161 -9.1161 -9.0954 -9.0954 -9.0352 -9.0352 -9.0233 -9.0233 -8.2848 -8.2848 -8.2778 -8.2778 -8.1774 -8.1774 -8.1693 -8.1693 -8.0874 -8.0874 -8.0490 -8.0490 -0.2644 -0.2644 0.7781 0.7781 2.9106 2.9106 3.6841 3.6841 4.7853 4.7853 5.9808 5.9808 9.2674 9.2674 9.6113 9.6113 10.1514 10.1514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0515 0.0000 ( 13492 PWs) bands (ev): -40.7932 -40.7932 -40.7857 -40.7857 -40.5425 -40.5425 -40.5389 -40.5389 -9.1322 -9.1322 -9.0597 -9.0597 -9.0510 -9.0510 -9.0419 -9.0419 -8.2972 -8.2972 -8.2809 -8.2809 -8.1934 -8.1934 -8.1463 -8.1463 -8.0723 -8.0723 -8.0572 -8.0572 -1.3045 -1.3045 0.8076 0.8076 4.3776 4.3776 5.4761 5.4761 6.6124 6.6124 6.9835 6.9835 6.9935 6.9935 8.1707 8.1707 9.8955 9.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0515 0.2342 ( 13490 PWs) bands (ev): -40.7925 -40.7925 -40.7863 -40.7863 -40.5422 -40.5422 -40.5393 -40.5393 -9.1295 -9.1295 -9.0764 -9.0764 -9.0466 -9.0466 -9.0264 -9.0264 -8.2902 -8.2902 -8.2819 -8.2819 -8.1812 -8.1812 -8.1587 -8.1587 -8.0997 -8.0997 -8.0369 -8.0369 -1.0457 -1.0457 0.9034 0.9034 3.7770 3.7770 4.6756 4.6756 4.9546 4.9546 7.6597 7.6597 8.7245 8.7245 9.2912 9.2912 9.6417 9.6417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0515 0.4685 ( 13452 PWs) bands (ev): -40.7905 -40.7905 -40.7882 -40.7882 -40.5414 -40.5414 -40.5402 -40.5402 -9.1164 -9.1164 -9.0962 -9.0962 -9.0351 -9.0351 -9.0230 -9.0230 -8.2841 -8.2841 -8.2783 -8.2783 -8.1776 -8.1776 -8.1703 -8.1703 -8.0891 -8.0891 -8.0501 -8.0501 -0.2947 -0.2947 0.6841 0.6841 2.7459 2.7459 3.4569 3.4569 5.5680 5.5680 6.9732 6.9732 8.1032 8.1032 8.8062 8.8062 11.4581 11.4581 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6439 ev ! total energy = -339.91774715 Ry Harris-Foulkes estimate = -339.91774715 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.54953365 Ry hartree contribution = 91.54432545 Ry xc contribution = -106.90946176 Ry ewald contribution = -174.00299534 Ry smearing contrib. (-TS) = -0.00008184 Ry convergence has been achieved in 7 iterations Writing output data file Li2In.save init_run : 5.93s CPU 6.07s WALL ( 1 calls) electrons : 103.01s CPU 104.08s WALL ( 1 calls) Called by init_run: wfcinit : 5.67s CPU 5.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 88.22s CPU 89.17s WALL ( 8 calls) sum_band : 14.30s CPU 14.36s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.47s CPU 0.49s WALL ( 8 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.45s WALL ( 1020 calls) cegterg : 83.30s CPU 84.02s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.22s WALL ( 480 calls) addusdens : 0.37s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 66.40s CPU 67.05s WALL ( 2093 calls) s_psi : 2.29s CPU 2.36s WALL ( 2093 calls) g_psi : 0.16s CPU 0.18s WALL ( 1553 calls) cdiaghg : 9.16s CPU 9.36s WALL ( 1973 calls) cegterg:over : 3.07s CPU 3.03s WALL ( 1553 calls) cegterg:upda : 2.99s CPU 2.88s WALL ( 1553 calls) cegterg:last : 0.88s CPU 0.86s WALL ( 480 calls) cdiaghg:chol : 0.59s CPU 0.58s WALL ( 1973 calls) cdiaghg:inve : 0.38s CPU 0.33s WALL ( 1973 calls) cdiaghg:para : 0.39s CPU 0.52s WALL ( 3946 calls) Called by h_psi: h_psi:vloc : 60.75s CPU 61.29s WALL ( 2093 calls) h_psi:vnl : 5.30s CPU 5.45s WALL ( 2093 calls) add_vuspsi : 2.63s CPU 2.60s WALL ( 2093 calls) General routines calbec : 3.56s CPU 3.74s WALL ( 2573 calls) fft : 0.07s CPU 0.07s WALL ( 154 calls) fftw : 67.50s CPU 68.04s WALL ( 296572 calls) Parallel routines fft_scatter : 19.44s CPU 19.64s WALL ( 296726 calls) PWSCF : 1m55.67s CPU 1m59.17s WALL This run was terminated on: 19:34:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=