Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:26:31 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 84 23 2570 2570 366 Max 85 85 24 2573 2573 367 Sum 6103 6103 1663 185151 185151 26417 bravais-lattice index = 14 lattice parameter (alat) = 16.6135 a.u. unit-cell volume = 1913.5951 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.613526 celldm(2)= 1.000000 celldm(3)= 0.481875 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.481875 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.075229 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) In 13.00 114.81800 In( 1.00) K 9.00 39.09830 K( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4150458), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8300916), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4150458), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8300916), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4150458), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8300916), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 185151 G-vectors FFT dimensions: ( 96, 96, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.86 Mb ( 634, 192) NL pseudopotentials 1.97 Mb ( 317, 408) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2572) G-vector shells 0.01 Mb ( 1187) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.43 Mb ( 634, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.39 Mb ( 408, 2, 192) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 159.95421, renormalised to 160.00000 Starting wfc are 218 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 22.6 secs total energy = -1881.05647223 Ry Harris-Foulkes estimate = -1882.93342579 Ry estimated scf accuracy < 2.26321055 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 6.7 total cpu time spent up to now is 42.7 secs total energy = -1876.75048744 Ry Harris-Foulkes estimate = -1892.08810641 Ry estimated scf accuracy < 97.90466564 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 6.3 total cpu time spent up to now is 65.2 secs total energy = -1882.44274500 Ry Harris-Foulkes estimate = -1882.56115022 Ry estimated scf accuracy < 0.77089721 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 1.8 total cpu time spent up to now is 75.7 secs total energy = -1882.48534965 Ry Harris-Foulkes estimate = -1882.50200236 Ry estimated scf accuracy < 0.05318450 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 4.8 total cpu time spent up to now is 89.8 secs total energy = -1882.48979320 Ry Harris-Foulkes estimate = -1882.49309484 Ry estimated scf accuracy < 0.01226247 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-06, avg # of iterations = 2.3 total cpu time spent up to now is 100.9 secs total energy = -1882.49038506 Ry Harris-Foulkes estimate = -1882.49126351 Ry estimated scf accuracy < 0.00338559 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 5.2 total cpu time spent up to now is 115.2 secs total energy = -1882.49080156 Ry Harris-Foulkes estimate = -1882.49081398 Ry estimated scf accuracy < 0.00006271 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 2.8 total cpu time spent up to now is 130.1 secs total energy = -1882.49081506 Ry Harris-Foulkes estimate = -1882.49081707 Ry estimated scf accuracy < 0.00000607 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 2.7 total cpu time spent up to now is 147.6 secs total energy = -1882.49081619 Ry Harris-Foulkes estimate = -1882.49081619 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 3.2 total cpu time spent up to now is 162.1 secs total energy = -1882.49081626 Ry Harris-Foulkes estimate = -1882.49081627 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 3.1 total cpu time spent up to now is 179.7 secs total energy = -1882.49081627 Ry Harris-Foulkes estimate = -1882.49081627 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 192.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23225 PWs) bands (ev): -80.7108 -80.7108 -80.7104 -80.7104 -46.4081 -46.4081 -46.4080 -46.4080 -44.7300 -44.7300 -44.7297 -44.7297 -44.6114 -44.6114 -44.6114 -44.6114 -20.4343 -20.4343 -4.5001 -4.5001 -4.4818 -4.4818 -4.4289 -4.4289 -4.4228 -4.4228 -4.3996 -4.3996 -4.3757 -4.3757 -4.3590 -4.3590 -4.3547 -4.3547 -4.3490 -4.3490 -4.3422 -4.3422 -4.3230 -4.3230 -4.2982 -4.2982 -4.2934 -4.2934 -4.2905 -4.2905 -4.2863 -4.2863 -4.2844 -4.2844 -4.2837 -4.2837 -4.2574 -4.2574 -4.1130 -4.1130 -3.8656 -3.8656 -3.8240 -3.8240 -3.6445 -3.6445 -3.6389 -3.6389 -3.5879 -3.5879 -3.5607 -3.5607 -3.5552 -3.5552 -3.5412 -3.5412 -3.5382 -3.5382 -3.5279 -3.5279 -3.4832 -3.4832 -3.4710 -3.4710 -3.4640 -3.4640 -3.4478 -3.4478 -3.4239 -3.4239 -3.4227 -3.4227 -3.4214 -3.4214 -3.4197 -3.4197 -3.4111 -3.4111 -3.3909 -3.3909 -3.3847 -3.3847 -3.3802 -3.3802 -3.3384 -3.3384 -3.3246 -3.3246 -3.2749 -3.2749 -3.2716 -3.2716 -3.2307 -3.2307 -3.1702 -3.1702 -3.1689 -3.1689 0.9828 0.9828 3.2365 3.2365 3.2379 3.2379 3.5356 3.5356 4.5896 4.5896 4.6133 4.6133 7.4641 7.4641 8.3937 8.3937 8.4366 8.4366 8.4509 8.4509 8.6820 8.6820 8.7250 8.7250 9.0663 9.0663 9.1125 9.1125 9.1529 9.1529 9.3995 9.3995 9.4535 9.4535 9.4539 9.4539 9.6087 9.6087 10.2082 10.2082 10.3804 10.3804 10.9732 10.9732 11.0646 11.0646 12.2651 12.2651 12.6276 12.6276 12.9821 12.9821 13.0545 13.0545 13.0646 13.0646 13.0693 13.0693 13.1891 13.1891 13.4957 13.4957 13.7311 13.7311 13.7925 13.7925 13.9296 13.9296 13.9961 13.9961 14.0431 14.0431 14.0443 14.0443 14.6093 14.6093 14.9570 14.9570 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4150 ( 23135 PWs) bands (ev): -80.7102 -80.7102 -80.7102 -80.7102 -46.4080 -46.4080 -46.4078 -46.4078 -44.7299 -44.7299 -44.7296 -44.7296 -44.6114 -44.6114 -44.6112 -44.6112 -20.4324 -20.4324 -4.4675 -4.4675 -4.4541 -4.4541 -4.4133 -4.4133 -4.4068 -4.4068 -4.3951 -4.3951 -4.3740 -4.3740 -4.3674 -4.3674 -4.3558 -4.3558 -4.3527 -4.3527 -4.3452 -4.3452 -4.3268 -4.3268 -4.2940 -4.2940 -4.2934 -4.2934 -4.2855 -4.2855 -4.2842 -4.2842 -4.2748 -4.2748 -4.2718 -4.2718 -4.2699 -4.2699 -4.1224 -4.1224 -3.8640 -3.8640 -3.8460 -3.8460 -3.6454 -3.6454 -3.6166 -3.6166 -3.5807 -3.5807 -3.5695 -3.5695 -3.5610 -3.5610 -3.5547 -3.5547 -3.5363 -3.5363 -3.5250 -3.5250 -3.5240 -3.5240 -3.4908 -3.4908 -3.4619 -3.4619 -3.4517 -3.4517 -3.4446 -3.4446 -3.4239 -3.4239 -3.4220 -3.4220 -3.4080 -3.4080 -3.3994 -3.3994 -3.3595 -3.3595 -3.3573 -3.3573 -3.3571 -3.3571 -3.3198 -3.3198 -3.3071 -3.3071 -3.2978 -3.2978 -3.2821 -3.2821 -3.2756 -3.2756 -3.2246 -3.2246 -3.1950 -3.1950 1.3448 1.3448 3.5953 3.5953 3.5953 3.5953 3.9419 3.9419 4.9025 4.9025 4.9269 4.9269 6.6482 6.6482 7.8183 7.8183 7.9471 7.9471 7.9566 7.9566 8.7425 8.7425 8.7734 8.7734 8.8083 8.8083 9.1058 9.1058 9.1319 9.1319 9.3031 9.3031 9.3170 9.3170 9.7510 9.7510 9.8818 9.8818 10.0081 10.0081 10.1711 10.1711 10.5241 10.5241 10.6335 10.6335 10.6643 10.6643 11.2895 11.2895 11.3655 11.3655 11.9658 11.9658 11.9697 11.9697 12.9562 12.9562 13.4791 13.4791 13.7717 13.7717 13.9069 13.9069 14.1765 14.1765 14.4094 14.4094 14.6006 14.6006 15.0930 15.0930 15.5991 15.5991 15.6134 15.6134 15.8574 15.8574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3971 0.3971 0.0642 0.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8301 ( 23092 PWs) bands (ev): -80.7101 -80.7101 -80.7100 -80.7100 -46.4080 -46.4080 -46.4078 -46.4078 -44.7299 -44.7299 -44.7296 -44.7296 -44.6114 -44.6114 -44.6113 -44.6113 -20.4293 -20.4293 -4.4323 -4.4323 -4.4165 -4.4165 -4.4150 -4.4150 -4.3889 -4.3889 -4.3778 -4.3778 -4.3772 -4.3772 -4.3731 -4.3731 -4.3476 -4.3476 -4.3471 -4.3471 -4.3166 -4.3166 -4.3111 -4.3111 -4.2956 -4.2956 -4.2928 -4.2928 -4.2829 -4.2829 -4.2760 -4.2760 -4.2749 -4.2749 -4.2738 -4.2738 -4.2644 -4.2644 -4.1444 -4.1444 -3.8730 -3.8730 -3.8537 -3.8537 -3.6538 -3.6538 -3.6142 -3.6142 -3.5768 -3.5768 -3.5656 -3.5656 -3.5601 -3.5601 -3.5407 -3.5407 -3.5332 -3.5332 -3.5234 -3.5234 -3.5073 -3.5073 -3.5051 -3.5051 -3.4870 -3.4870 -3.4536 -3.4536 -3.4507 -3.4507 -3.4283 -3.4283 -3.4150 -3.4150 -3.4104 -3.4104 -3.3988 -3.3988 -3.3972 -3.3972 -3.3734 -3.3734 -3.3605 -3.3605 -3.3496 -3.3496 -3.3258 -3.3258 -3.3135 -3.3135 -3.3050 -3.3050 -3.2628 -3.2628 -3.2278 -3.2278 -3.2239 -3.2239 2.4123 2.4123 4.3312 4.3312 4.6395 4.6395 4.6431 4.6431 5.0597 5.0597 5.7062 5.7062 5.7255 5.7255 6.3128 6.3128 6.3170 6.3170 7.1932 7.1932 8.1059 8.1059 8.1427 8.1427 8.5402 8.5402 9.1376 9.1376 9.2527 9.2527 9.2584 9.2584 9.3291 9.3291 9.3434 9.3434 9.3506 9.3506 9.7632 9.7632 9.8342 9.8342 9.9463 9.9463 9.9719 9.9719 11.0868 11.0868 11.3628 11.3628 11.4289 11.4289 12.3942 12.3942 12.4302 12.4302 12.5192 12.5192 13.3700 13.3700 13.6781 13.6781 13.8670 13.8670 13.8824 13.8824 13.9277 13.9277 13.9929 13.9929 14.0931 14.0931 14.7972 14.7972 14.9615 14.9615 15.1060 15.1060 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 23113 PWs) bands (ev): -80.7102 -80.7102 -80.7099 -80.7099 -46.4079 -46.4079 -46.4078 -46.4078 -44.7298 -44.7298 -44.7296 -44.7296 -44.6113 -44.6113 -44.6112 -44.6112 -20.4343 -20.4343 -4.4878 -4.4878 -4.4683 -4.4683 -4.4207 -4.4207 -4.4169 -4.4169 -4.3966 -4.3966 -4.3855 -4.3855 -4.3674 -4.3674 -4.3634 -4.3634 -4.3546 -4.3546 -4.3469 -4.3469 -4.3237 -4.3237 -4.3143 -4.3143 -4.3095 -4.3095 -4.2921 -4.2921 -4.2855 -4.2855 -4.2814 -4.2814 -4.2729 -4.2729 -4.2559 -4.2559 -4.1143 -4.1143 -3.8661 -3.8661 -3.8260 -3.8260 -3.6275 -3.6275 -3.6105 -3.6105 -3.5958 -3.5958 -3.5681 -3.5681 -3.5593 -3.5593 -3.5561 -3.5561 -3.5366 -3.5366 -3.5068 -3.5068 -3.4890 -3.4890 -3.4829 -3.4829 -3.4707 -3.4707 -3.4558 -3.4558 -3.4519 -3.4519 -3.4343 -3.4343 -3.4219 -3.4219 -3.4081 -3.4081 -3.4042 -3.4042 -3.3891 -3.3891 -3.3652 -3.3652 -3.3436 -3.3436 -3.3314 -3.3314 -3.2955 -3.2955 -3.2743 -3.2743 -3.2645 -3.2645 -3.2414 -3.2414 -3.2090 -3.2090 -3.1836 -3.1836 1.2275 1.2275 2.1541 2.1541 3.0772 3.0772 4.1792 4.1792 5.3185 5.3185 5.3280 5.3280 6.9098 6.9098 7.1616 7.1616 8.3308 8.3308 8.4534 8.4534 8.7521 8.7521 8.9996 8.9996 9.0413 9.0413 9.1067 9.1067 9.1289 9.1289 9.2569 9.2569 9.4501 9.4501 9.7629 9.7629 9.8540 9.8540 10.0984 10.0984 10.2195 10.2195 10.5602 10.5602 11.4160 11.4160 11.6421 11.6421 12.0331 12.0331 12.4257 12.4257 12.7548 12.7548 12.9699 12.9699 13.1651 13.1651 13.4556 13.4556 13.6385 13.6385 13.9197 13.9197 14.6043 14.6043 14.6670 14.6670 14.8190 14.8190 14.8838 14.8838 15.0574 15.0575 15.1249 15.1249 15.6668 15.6668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4150 ( 23131 PWs) bands (ev): -80.7102 -80.7102 -80.7101 -80.7101 -46.4080 -46.4080 -46.4078 -46.4078 -44.7298 -44.7298 -44.7296 -44.7296 -44.6113 -44.6113 -44.6113 -44.6113 -20.4324 -20.4324 -4.4618 -4.4618 -4.4539 -4.4539 -4.4209 -4.4209 -4.4035 -4.4035 -4.3845 -4.3845 -4.3749 -4.3749 -4.3714 -4.3714 -4.3597 -4.3597 -4.3554 -4.3554 -4.3446 -4.3446 -4.3223 -4.3223 -4.3061 -4.3061 -4.2977 -4.2977 -4.2873 -4.2873 -4.2817 -4.2817 -4.2773 -4.2773 -4.2695 -4.2695 -4.2668 -4.2668 -4.1213 -4.1213 -3.8617 -3.8617 -3.8473 -3.8473 -3.6273 -3.6273 -3.5987 -3.5987 -3.5798 -3.5798 -3.5717 -3.5717 -3.5653 -3.5653 -3.5582 -3.5582 -3.5416 -3.5416 -3.5374 -3.5374 -3.5226 -3.5226 -3.4865 -3.4865 -3.4661 -3.4661 -3.4539 -3.4539 -3.4406 -3.4406 -3.4295 -3.4295 -3.4145 -3.4145 -3.4119 -3.4119 -3.3910 -3.3910 -3.3834 -3.3834 -3.3567 -3.3567 -3.3448 -3.3448 -3.3256 -3.3256 -3.3187 -3.3187 -3.2854 -3.2854 -3.2707 -3.2707 -3.2531 -3.2531 -3.2412 -3.2412 -3.2103 -3.2103 1.5912 1.5912 2.5264 2.5264 3.4242 3.4242 4.5315 4.5315 5.6351 5.6351 5.6681 5.6681 6.8229 6.8229 7.1153 7.1153 7.3646 7.3646 8.0161 8.0161 8.4663 8.4663 8.5828 8.5828 8.8506 8.8506 8.8928 8.8928 9.0903 9.0903 9.3556 9.3556 9.3746 9.3746 9.5473 9.5473 9.7651 9.7651 9.8211 9.8211 10.0390 10.0390 10.3129 10.3129 10.6326 10.6326 11.0663 11.0663 11.4950 11.4950 11.7179 11.7179 12.0864 12.0864 12.4344 12.4344 12.9939 12.9939 13.2397 13.2397 13.4165 13.4165 13.9002 13.9002 14.1238 14.1238 14.5869 14.5869 14.7353 14.7353 15.5751 15.5751 15.7380 15.7380 15.9379 15.9379 16.0360 16.0360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4140 0.4140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.8301 ( 23109 PWs) bands (ev): -80.7102 -80.7102 -80.7100 -80.7100 -46.4080 -46.4080 -46.4079 -46.4079 -44.7298 -44.7298 -44.7296 -44.7296 -44.6114 -44.6114 -44.6113 -44.6113 -20.4293 -20.4293 -4.4343 -4.4343 -4.4189 -4.4189 -4.4143 -4.4143 -4.3868 -4.3868 -4.3794 -4.3794 -4.3718 -4.3718 -4.3676 -4.3676 -4.3521 -4.3521 -4.3370 -4.3370 -4.3263 -4.3263 -4.3078 -4.3078 -4.2998 -4.2998 -4.2946 -4.2946 -4.2870 -4.2870 -4.2822 -4.2822 -4.2745 -4.2745 -4.2703 -4.2703 -4.2636 -4.2636 -4.1413 -4.1413 -3.8759 -3.8759 -3.8515 -3.8515 -3.6363 -3.6363 -3.6087 -3.6087 -3.5901 -3.5901 -3.5802 -3.5802 -3.5600 -3.5600 -3.5405 -3.5405 -3.5329 -3.5329 -3.5218 -3.5218 -3.5117 -3.5117 -3.5010 -3.5010 -3.4902 -3.4902 -3.4672 -3.4672 -3.4318 -3.4318 -3.4295 -3.4295 -3.4156 -3.4156 -3.4048 -3.4048 -3.3980 -3.3980 -3.3792 -3.3792 -3.3706 -3.3706 -3.3619 -3.3619 -3.3467 -3.3467 -3.3272 -3.3272 -3.3110 -3.3110 -3.2939 -3.2939 -3.2807 -3.2807 -3.2424 -3.2424 -3.2286 -3.2286 2.6596 2.6596 3.6030 3.6030 4.4274 4.4274 4.5766 4.5766 5.4038 5.4038 5.5222 5.5222 6.0315 6.0315 6.6445 6.6445 6.6961 6.6961 7.7691 7.7691 8.1474 8.1474 8.2241 8.2241 8.7755 8.7755 8.8081 8.8081 9.0157 9.0157 9.1110 9.1110 9.1371 9.1371 9.3196 9.3196 9.4640 9.4640 9.7039 9.7039 9.8759 9.8759 9.9111 9.9111 10.0724 10.0724 10.1381 10.1381 11.0104 11.0104 11.7566 11.7566 11.8710 11.8710 12.0292 12.0292 12.1430 12.1430 12.5196 12.5196 13.3228 13.3228 13.6185 13.6185 13.9475 13.9475 14.1525 14.1525 14.4094 14.4094 14.4832 14.4832 15.0219 15.0219 15.6878 15.6878 16.0320 16.0320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 23112 PWs) bands (ev): -80.7100 -80.7100 -80.7100 -80.7100 -46.4079 -46.4079 -46.4079 -46.4079 -44.7297 -44.7297 -44.7297 -44.7297 -44.6112 -44.6112 -44.6112 -44.6112 -20.4343 -20.4343 -4.4818 -4.4818 -4.4478 -4.4478 -4.4450 -4.4450 -4.4032 -4.4032 -4.3931 -4.3931 -4.3806 -4.3806 -4.3747 -4.3747 -4.3707 -4.3707 -4.3562 -4.3562 -4.3382 -4.3382 -4.3316 -4.3316 -4.3221 -4.3221 -4.3126 -4.3126 -4.3013 -4.3013 -4.2831 -4.2831 -4.2813 -4.2813 -4.2743 -4.2743 -4.2526 -4.2526 -4.1147 -4.1147 -3.8665 -3.8665 -3.8269 -3.8269 -3.6092 -3.6092 -3.6047 -3.6047 -3.5960 -3.5960 -3.5726 -3.5726 -3.5573 -3.5573 -3.5520 -3.5520 -3.5325 -3.5325 -3.5233 -3.5233 -3.5057 -3.5057 -3.4825 -3.4825 -3.4616 -3.4616 -3.4551 -3.4551 -3.4427 -3.4427 -3.4419 -3.4419 -3.4417 -3.4417 -3.4149 -3.4149 -3.4113 -3.4113 -3.3765 -3.3765 -3.3357 -3.3357 -3.3331 -3.3331 -3.3044 -3.3044 -3.2962 -3.2962 -3.2847 -3.2847 -3.2602 -3.2602 -3.2531 -3.2531 -3.2140 -3.2140 -3.2052 -3.2052 1.6249 1.6249 1.6255 1.6255 2.8283 2.8283 5.0895 5.0895 5.1010 5.1010 5.4365 5.4365 7.0965 7.0965 7.1201 7.1201 7.1714 7.1714 8.9613 8.9613 8.9691 8.9691 9.0303 9.0303 9.0690 9.0690 9.1551 9.1551 9.1887 9.1887 9.4507 9.4507 9.4813 9.4813 9.5083 9.5083 9.5833 9.5833 9.9407 9.9407 10.0578 10.0578 10.6671 10.6671 10.6787 10.6787 11.1167 11.1167 12.6085 12.6085 12.8598 12.8598 12.8741 12.8741 13.0461 13.0461 13.3260 13.3260 13.9106 13.9106 13.9818 13.9818 14.4042 14.4042 14.4222 14.4222 14.5366 14.5366 14.5646 14.5646 14.7183 14.7183 15.2420 15.2420 15.6507 15.6507 15.6818 15.6818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0527 0.0527 0.0232 0.0232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4150 ( 23109 PWs) bands (ev): -80.7100 -80.7100 -80.7100 -80.7100 -46.4079 -46.4079 -46.4079 -46.4079 -44.7297 -44.7297 -44.7297 -44.7297 -44.6113 -44.6113 -44.6113 -44.6113 -20.4324 -20.4324 -4.4607 -4.4607 -4.4517 -4.4517 -4.4245 -4.4245 -4.3989 -4.3989 -4.3881 -4.3881 -4.3819 -4.3819 -4.3679 -4.3679 -4.3586 -4.3586 -4.3529 -4.3529 -4.3323 -4.3323 -4.3235 -4.3235 -4.3137 -4.3137 -4.3012 -4.3012 -4.2961 -4.2961 -4.2817 -4.2817 -4.2748 -4.2748 -4.2687 -4.2687 -4.2654 -4.2654 -4.1206 -4.1206 -3.8605 -3.8605 -3.8479 -3.8479 -3.6165 -3.6165 -3.5854 -3.5854 -3.5849 -3.5849 -3.5700 -3.5700 -3.5647 -3.5647 -3.5633 -3.5633 -3.5465 -3.5465 -3.5395 -3.5395 -3.5229 -3.5229 -3.4737 -3.4737 -3.4710 -3.4710 -3.4608 -3.4608 -3.4522 -3.4522 -3.4408 -3.4408 -3.4137 -3.4137 -3.4054 -3.4054 -3.3832 -3.3832 -3.3796 -3.3796 -3.3562 -3.3562 -3.3503 -3.3503 -3.3221 -3.3221 -3.2965 -3.2965 -3.2863 -3.2863 -3.2830 -3.2830 -3.2610 -3.2610 -3.2447 -3.2447 -3.2100 -3.2100 1.9922 1.9922 1.9930 1.9930 3.1765 3.1765 5.4206 5.4206 5.4306 5.4306 5.7706 5.7706 6.9615 6.9615 6.9745 6.9745 7.3825 7.3825 7.9607 7.9607 7.9637 7.9637 8.2895 8.2895 9.0732 9.0732 9.1410 9.1410 9.1661 9.1661 9.3013 9.3013 9.3395 9.3395 9.4560 9.4560 9.5143 9.5143 9.8999 9.8999 10.0042 10.0042 10.3336 10.3336 10.4868 10.4868 10.4907 10.4907 11.8503 11.8503 11.9801 11.9801 12.0158 12.0158 12.4837 12.4837 12.9379 12.9379 13.9772 13.9772 13.9835 13.9835 14.0705 14.0705 14.1161 14.1161 14.6757 14.6757 14.7868 14.7868 14.8746 14.8746 15.5734 15.5734 15.6705 15.6705 15.6757 15.6757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.8301 ( 23076 PWs) bands (ev): -80.7099 -80.7099 -80.7099 -80.7099 -46.4079 -46.4079 -46.4079 -46.4079 -44.7297 -44.7297 -44.7297 -44.7297 -44.6113 -44.6113 -44.6113 -44.6113 -20.4293 -20.4293 -4.4360 -4.4360 -4.4207 -4.4207 -4.4125 -4.4125 -4.3842 -4.3842 -4.3832 -4.3832 -4.3681 -4.3681 -4.3576 -4.3576 -4.3514 -4.3514 -4.3462 -4.3462 -4.3291 -4.3291 -4.3021 -4.3021 -4.2956 -4.2956 -4.2927 -4.2927 -4.2897 -4.2897 -4.2886 -4.2886 -4.2870 -4.2870 -4.2650 -4.2650 -4.2609 -4.2609 -4.1396 -4.1396 -3.8774 -3.8774 -3.8505 -3.8505 -3.6225 -3.6225 -3.6154 -3.6154 -3.5861 -3.5861 -3.5798 -3.5798 -3.5715 -3.5715 -3.5487 -3.5487 -3.5313 -3.5313 -3.5213 -3.5213 -3.5107 -3.5107 -3.4907 -3.4907 -3.4872 -3.4872 -3.4809 -3.4809 -3.4384 -3.4384 -3.4286 -3.4286 -3.4050 -3.4050 -3.4024 -3.4024 -3.3944 -3.3944 -3.3773 -3.3773 -3.3580 -3.3580 -3.3472 -3.3472 -3.3424 -3.3424 -3.3411 -3.3411 -3.3321 -3.3321 -3.2922 -3.2922 -3.2672 -3.2672 -3.2560 -3.2560 -3.2331 -3.2331 3.0644 3.0644 3.0658 3.0658 4.1702 4.1702 4.9690 4.9690 4.9708 4.9708 5.8675 5.8675 6.2708 6.2708 6.2772 6.2772 7.2984 7.2984 7.7890 7.7890 8.3858 8.3858 8.4205 8.4205 8.5505 8.5505 8.6126 8.6126 8.6134 8.6134 9.1531 9.1531 9.4025 9.4025 9.4069 9.4069 9.5679 9.5679 9.6292 9.6292 9.8040 9.8040 9.8765 9.8765 10.1576 10.1576 10.1925 10.1925 11.0722 11.0722 11.3021 11.3021 11.3310 11.3310 11.3477 11.3477 12.1327 12.1327 12.1561 12.1561 12.7623 12.7623 14.2206 14.2206 14.2261 14.2261 15.0476 15.0476 15.0588 15.0588 15.0846 15.0846 15.1848 15.1848 15.6305 15.6305 15.7667 15.7667 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6278 ev ! total energy = -1882.49081627 Ry Harris-Foulkes estimate = -1882.49081627 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1021.18129964 Ry hartree contribution = 629.36360836 Ry xc contribution = -485.30424854 Ry ewald contribution = -1005.36839419 Ry smearing contrib. (-TS) = -0.00048226 Ry convergence has been achieved in 12 iterations Writing output data file KIn9Co2.save init_run : 4.78s CPU 4.91s WALL ( 1 calls) electrons : 183.70s CPU 184.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 4.27s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 161.02s CPU 162.05s WALL ( 12 calls) sum_band : 20.51s CPU 20.70s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 2.09s CPU 2.15s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.28s WALL ( 225 calls) cegterg : 156.62s CPU 157.60s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 108 calls) addusdens : 0.88s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 98.61s CPU 99.44s WALL ( 527 calls) s_psi : 8.49s CPU 8.52s WALL ( 527 calls) g_psi : 0.14s CPU 0.13s WALL ( 410 calls) cdiaghg : 34.41s CPU 34.54s WALL ( 518 calls) cegterg:over : 7.14s CPU 7.17s WALL ( 410 calls) cegterg:upda : 5.37s CPU 5.38s WALL ( 410 calls) cegterg:last : 2.15s CPU 2.16s WALL ( 108 calls) cdiaghg:chol : 1.60s CPU 1.59s WALL ( 518 calls) cdiaghg:inve : 1.28s CPU 1.29s WALL ( 518 calls) cdiaghg:para : 2.61s CPU 2.66s WALL ( 1036 calls) Called by h_psi: h_psi:vloc : 83.34s CPU 84.11s WALL ( 527 calls) h_psi:vnl : 14.83s CPU 14.90s WALL ( 527 calls) add_vuspsi : 7.68s CPU 7.71s WALL ( 527 calls) General routines calbec : 9.72s CPU 9.79s WALL ( 635 calls) fft : 0.18s CPU 0.19s WALL ( 243 calls) fftw : 94.82s CPU 95.58s WALL ( 262324 calls) Parallel routines fft_scatter : 52.51s CPU 52.88s WALL ( 262567 calls) PWSCF : 3m18.90s CPU 3m22.39s WALL This run was terminated on: 10:29:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=