Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 46 13 2722 1255 190 Max 78 47 14 2726 1271 193 Sum 2803 1675 475 98069 45527 6879 bravais-lattice index = 14 lattice parameter (alat) = 10.4333 a.u. unit-cell volume = 803.0747 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 10.433347 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 4 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) W 14.00 183.84000 W( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 98069 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45527 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 328, 94) NL pseudopotentials 0.55 Mb ( 164, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2725) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 328, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.63 Mb ( 220, 2, 94) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.98918, renormalised to 78.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 72.2 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -562.59674455 Ry Harris-Foulkes estimate = -565.42079613 Ry estimated scf accuracy < 3.68760634 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 5.9 total cpu time spent up to now is 33.6 secs total energy = -560.97377419 Ry Harris-Foulkes estimate = -568.13610959 Ry estimated scf accuracy < 22.28090204 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 5.1 total cpu time spent up to now is 46.5 secs total energy = -563.69068547 Ry Harris-Foulkes estimate = -566.38090518 Ry estimated scf accuracy < 14.35023568 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 2.1 total cpu time spent up to now is 54.2 secs total energy = -564.83310603 Ry Harris-Foulkes estimate = -564.91784620 Ry estimated scf accuracy < 0.43215395 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 4.6 total cpu time spent up to now is 65.9 secs total energy = -564.93091807 Ry Harris-Foulkes estimate = -564.95602073 Ry estimated scf accuracy < 0.11621645 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.3 total cpu time spent up to now is 74.3 secs total energy = -564.92676831 Ry Harris-Foulkes estimate = -564.93755703 Ry estimated scf accuracy < 0.03314449 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 9.9 total cpu time spent up to now is 90.8 secs total energy = -564.93545589 Ry Harris-Foulkes estimate = -564.93710037 Ry estimated scf accuracy < 0.00513047 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.58E-06, avg # of iterations = 4.7 total cpu time spent up to now is 100.5 secs total energy = -564.93565059 Ry Harris-Foulkes estimate = -564.93605010 Ry estimated scf accuracy < 0.00100409 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 8.2 total cpu time spent up to now is 118.3 secs total energy = -564.93616042 Ry Harris-Foulkes estimate = -564.93619531 Ry estimated scf accuracy < 0.00016126 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 1.4 total cpu time spent up to now is 125.5 secs total energy = -564.93614637 Ry Harris-Foulkes estimate = -564.93616738 Ry estimated scf accuracy < 0.00006222 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 3.9 total cpu time spent up to now is 136.0 secs total energy = -564.93616488 Ry Harris-Foulkes estimate = -564.93616566 Ry estimated scf accuracy < 0.00000314 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 4.5 total cpu time spent up to now is 147.3 secs total energy = -564.93616536 Ry Harris-Foulkes estimate = -564.93616580 Ry estimated scf accuracy < 0.00000108 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.3 total cpu time spent up to now is 156.0 secs total energy = -564.93616556 Ry Harris-Foulkes estimate = -564.93616555 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 4.4 total cpu time spent up to now is 168.0 secs total energy = -564.93616556 Ry Harris-Foulkes estimate = -564.93616565 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.2 total cpu time spent up to now is 175.7 secs total energy = -564.93616557 Ry Harris-Foulkes estimate = -564.93616558 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 4.9 total cpu time spent up to now is 190.5 secs total energy = -564.93616560 Ry Harris-Foulkes estimate = -564.93616561 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 197.4 secs total energy = -564.93616559 Ry Harris-Foulkes estimate = -564.93616560 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 total cpu time spent up to now is 209.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2263 -30.2263 -30.2104 -30.2104 -26.6174 -26.6174 -26.6174 -26.6174 -11.4959 -11.4959 -11.4306 -11.4306 -11.1196 -11.1196 -11.1196 -11.1196 -11.0490 -11.0490 -11.0490 -11.0490 -8.8213 -8.8213 -7.7027 -7.7027 -7.7027 -7.7027 -7.3905 -7.3905 -7.1152 -7.1152 -7.1152 -7.1152 3.3284 3.3284 4.2016 4.2016 4.2016 4.2016 4.3863 4.3863 4.3863 4.3863 4.4242 4.4242 5.4910 5.4910 5.9244 5.9244 5.9244 5.9244 7.8891 7.8891 7.8891 7.8891 7.9055 7.9055 8.3121 8.3121 8.4280 8.4280 8.4280 8.4280 9.0445 9.0445 9.0634 9.0634 9.0634 9.0634 10.0439 10.0439 10.0439 10.0439 10.2346 10.2346 12.0779 12.0779 12.0779 12.0779 12.8519 12.8519 12.8519 12.8519 13.1813 13.1813 13.9075 13.9075 13.9075 13.9075 14.1791 14.1791 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 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5732 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2252 -30.2252 -30.2114 -30.2114 -26.6174 -26.6174 -26.6174 -26.6174 -11.4961 -11.4961 -11.4436 -11.4436 -11.1246 -11.1246 -11.1176 -11.1176 -11.0718 -11.0718 -11.0572 -11.0572 -8.7040 -8.7040 -7.7218 -7.7218 -7.7188 -7.7188 -7.4043 -7.4043 -7.1534 -7.1534 -7.0803 -7.0803 3.5399 3.5399 4.2181 4.2181 4.2506 4.2506 4.4165 4.4165 4.4706 4.4706 4.5277 4.5277 5.4401 5.4401 5.8404 5.8404 5.9638 5.9638 7.4763 7.4763 7.4907 7.4907 7.8571 7.8571 7.9627 7.9627 8.1555 8.1555 8.1960 8.1960 8.8600 8.8600 8.8793 8.8793 8.9736 8.9736 10.3251 10.3251 10.3869 10.3869 10.5256 10.5256 12.3480 12.3480 12.3728 12.3728 12.7551 12.7551 12.7897 12.7897 13.1125 13.1125 14.1517 14.1517 14.1553 14.1553 14.5838 14.5839 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 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5678 PWs) bands (ev): -64.9018 -64.9018 -36.3152 -36.3152 -30.2223 -30.2223 -30.2143 -30.2143 -26.6174 -26.6174 -26.6172 -26.6172 -11.4963 -11.4963 -11.4700 -11.4700 -11.1353 -11.1353 -11.1117 -11.1117 -11.1108 -11.1108 -11.0765 -11.0765 -8.4228 -8.4228 -7.7514 -7.7514 -7.7460 -7.7460 -7.5590 -7.5590 -7.1612 -7.1612 -7.0157 -7.0157 3.9564 3.9564 4.2721 4.2721 4.3189 4.3189 4.6395 4.6395 4.7575 4.7575 4.8500 4.8500 5.1831 5.1831 5.8100 5.8100 6.0193 6.0193 6.7050 6.7050 6.7138 6.7138 6.8193 6.8193 7.9226 7.9226 7.9412 7.9412 8.1491 8.1491 8.4416 8.4416 8.4641 8.4641 8.7539 8.7539 10.7832 10.7832 10.8877 10.8877 10.9765 10.9765 12.4729 12.4729 12.5879 12.5879 12.8952 12.8952 12.9563 12.9563 12.9737 12.9737 14.7248 14.7248 14.7386 14.7386 15.0992 15.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-0.6124 ( 5696 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6174 -26.6174 -26.6172 -26.6172 -11.4956 -11.4956 -11.4839 -11.4839 -11.1417 -11.1417 -11.1287 -11.1287 -11.1002 -11.1002 -11.0934 -11.0934 -8.2115 -8.2115 -7.7631 -7.7631 -7.7576 -7.7576 -7.7311 -7.7311 -7.1456 -7.1456 -6.9853 -6.9853 4.1036 4.1036 4.3125 4.3125 4.3484 4.3484 4.8719 4.8719 5.0119 5.0119 5.1284 5.1284 5.3167 5.3167 5.7949 5.7949 5.9731 5.9731 5.9748 5.9748 6.2709 6.2709 6.3373 6.3373 7.9183 7.9183 7.9385 7.9385 8.1563 8.1563 8.1727 8.1727 8.3428 8.3428 8.5441 8.5441 11.0331 11.0331 11.1172 11.1172 11.1825 11.1825 12.3067 12.3067 12.4675 12.4675 12.8234 12.8234 13.1834 13.1834 13.2653 13.2653 15.1528 15.1528 15.1656 15.1656 15.2389 15.2389 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0680 ( 5732 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2252 -30.2252 -30.2114 -30.2114 -26.6174 -26.6174 -26.6174 -26.6174 -11.4961 -11.4961 -11.4436 -11.4436 -11.1246 -11.1246 -11.1176 -11.1176 -11.0718 -11.0718 -11.0572 -11.0572 -8.7040 -8.7040 -7.7218 -7.7218 -7.7188 -7.7188 -7.4043 -7.4043 -7.1534 -7.1534 -7.0803 -7.0803 3.5399 3.5399 4.2181 4.2181 4.2506 4.2506 4.4165 4.4165 4.4706 4.4706 4.5277 4.5277 5.4401 5.4401 5.8404 5.8404 5.9638 5.9638 7.4763 7.4763 7.4907 7.4907 7.8571 7.8571 7.9627 7.9627 8.1555 8.1555 8.1960 8.1960 8.8600 8.8600 8.8793 8.8793 8.9736 8.9736 10.3251 10.3251 10.3869 10.3869 10.5256 10.5256 12.3480 12.3480 12.3728 12.3728 12.7551 12.7551 12.7897 12.7897 13.1125 13.1125 14.1517 14.1517 14.1553 14.1553 14.5838 14.5839 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1361 ( 5709 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2250 -30.2250 -30.2117 -30.2117 -26.6174 -26.6174 -26.6172 -26.6172 -11.4969 -11.4969 -11.4499 -11.4499 -11.1346 -11.1346 -11.1080 -11.1080 -11.0899 -11.0899 -11.0465 -11.0465 -8.6686 -8.6686 -7.7772 -7.7772 -7.6944 -7.6944 -7.3846 -7.3846 -7.1364 -7.1364 -7.0952 -7.0952 3.5108 3.5108 4.1841 4.1841 4.3069 4.3069 4.3306 4.3306 4.5658 4.5658 4.6008 4.6008 5.4767 5.4767 5.8719 5.8719 5.9605 5.9605 7.4658 7.4658 7.4946 7.4946 7.6294 7.6294 7.6945 7.6945 8.2060 8.2060 8.2803 8.2803 8.7395 8.7395 8.7662 8.7662 9.0353 9.0353 10.1234 10.1234 10.6152 10.6152 10.7191 10.7191 12.0792 12.0792 12.6134 12.6134 12.7830 12.7830 12.7971 12.7971 13.1334 13.1334 14.1906 14.1906 14.2490 14.2490 14.7458 14.7458 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.3402 ( 5681 PWs) bands (ev): -64.9018 -64.9018 -36.3152 -36.3152 -30.2229 -30.2229 -30.2136 -30.2136 -26.6175 -26.6175 -26.6171 -26.6171 -11.4987 -11.4987 -11.4750 -11.4750 -11.1481 -11.1481 -11.1254 -11.1254 -11.0972 -11.0972 -11.0546 -11.0546 -8.4534 -8.4534 -7.8567 -7.8567 -7.7068 -7.7068 -7.4222 -7.4222 -7.1569 -7.1569 -7.0458 -7.0458 3.6715 3.6715 4.1931 4.1931 4.3030 4.3030 4.3962 4.3962 4.8292 4.8292 4.9033 4.9033 5.4597 5.4597 5.8922 5.8922 6.0650 6.0650 6.6855 6.6855 6.8148 6.8148 7.4128 7.4128 7.7898 7.7898 7.8223 7.8223 8.0454 8.0454 8.3362 8.3362 8.3935 8.3935 8.9053 8.9053 10.4357 10.4357 11.0034 11.0034 11.0816 11.0816 12.3473 12.3473 12.6587 12.6587 12.7206 12.7206 12.9802 12.9802 13.0827 13.0827 14.6438 14.6438 14.6945 14.6945 15.1303 15.1303 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.6804 ( 5680 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2196 -30.2196 -30.2169 -30.2169 -26.6174 -26.6174 -26.6172 -26.6172 -11.5015 -11.5015 -11.4912 -11.4912 -11.1567 -11.1567 -11.1474 -11.1474 -11.0853 -11.0853 -11.0732 -11.0732 -8.2052 -8.2052 -7.9345 -7.9345 -7.7390 -7.7390 -7.5167 -7.5167 -7.1527 -7.1527 -7.0073 -7.0073 3.8546 3.8546 4.1948 4.1948 4.3129 4.3129 4.6775 4.6775 5.0724 5.0724 5.1420 5.1420 5.3453 5.3453 5.9302 5.9302 6.0647 6.0647 6.2855 6.2855 6.3686 6.3686 6.8186 6.8186 7.6510 7.6510 7.8138 7.8138 7.9694 7.9694 7.9898 7.9898 8.1935 8.1935 8.6244 8.6244 10.9012 10.9012 11.1709 11.1709 11.2468 11.2468 12.4610 12.4610 12.6086 12.6086 12.9106 12.9106 12.9740 12.9740 13.0926 13.0926 15.1733 15.1733 15.1995 15.1995 15.3335 15.3335 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.4763 ( 5685 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2159 -30.2159 -26.6174 -26.6174 -26.6172 -26.6172 -11.5008 -11.5008 -11.4849 -11.4849 -11.1525 -11.1525 -11.1410 -11.1410 -11.0917 -11.0917 -11.0710 -11.0710 -8.2746 -8.2746 -7.8746 -7.8746 -7.7606 -7.7606 -7.4945 -7.4945 -7.1642 -7.1642 -7.0120 -7.0120 3.8653 3.8653 4.2256 4.2256 4.3639 4.3639 4.6560 4.6560 4.8754 4.8754 5.1762 5.1762 5.2603 5.2603 5.8800 5.8800 6.0770 6.0770 6.1670 6.1670 6.6474 6.6474 6.9618 6.9618 7.6396 7.6396 7.6684 7.6684 8.0651 8.0651 8.2284 8.2284 8.3223 8.3223 8.5547 8.5547 10.9741 10.9741 11.0771 11.0771 11.1460 11.1460 12.4301 12.4301 12.5793 12.5793 12.7497 12.7497 12.9995 12.9995 13.2248 13.2248 15.0100 15.0100 15.0979 15.0979 15.3726 15.3726 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2722 ( 5695 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2236 -30.2236 -30.2130 -30.2130 -26.6174 -26.6174 -26.6172 -26.6172 -11.4974 -11.4974 -11.4623 -11.4623 -11.1383 -11.1383 -11.1074 -11.1074 -11.1063 -11.1063 -11.0592 -11.0592 -8.5367 -8.5367 -7.7602 -7.7602 -7.7522 -7.7522 -7.4237 -7.4237 -7.1699 -7.1699 -7.0504 -7.0504 3.7250 3.7250 4.2370 4.2370 4.3342 4.3342 4.4068 4.4068 4.5871 4.5871 4.8348 4.8348 5.3547 5.3547 5.8292 5.8292 6.0139 6.0139 6.7300 6.7300 7.2681 7.2681 7.5639 7.5639 7.7396 7.7396 7.9265 7.9265 8.0443 8.0443 8.5373 8.5373 8.6436 8.6436 8.8505 8.8505 10.5929 10.5929 10.7253 10.7253 10.8901 10.8901 12.3420 12.3420 12.6009 12.6009 12.7358 12.7358 12.9449 12.9449 13.0604 13.0604 14.4896 14.4896 14.5163 14.5163 15.0493 15.0493 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1361 ( 5678 PWs) bands (ev): -64.9018 -64.9018 -36.3152 -36.3152 -30.2223 -30.2223 -30.2143 -30.2143 -26.6174 -26.6174 -26.6172 -26.6172 -11.4963 -11.4963 -11.4700 -11.4700 -11.1353 -11.1353 -11.1117 -11.1117 -11.1108 -11.1108 -11.0765 -11.0765 -8.4228 -8.4228 -7.7514 -7.7514 -7.7460 -7.7460 -7.5590 -7.5590 -7.1612 -7.1612 -7.0157 -7.0157 3.9564 3.9564 4.2721 4.2721 4.3189 4.3189 4.6395 4.6395 4.7575 4.7575 4.8500 4.8500 5.1831 5.1831 5.8100 5.8100 6.0193 6.0193 6.7050 6.7050 6.7138 6.7138 6.8193 6.8193 7.9226 7.9226 7.9412 7.9412 8.1491 8.1491 8.4416 8.4416 8.4641 8.4641 8.7539 8.7539 10.7832 10.7832 10.8877 10.8877 10.9765 10.9765 12.4729 12.4729 12.5879 12.5879 12.8952 12.8952 12.9563 12.9563 12.9737 12.9737 14.7248 14.7248 14.7386 14.7386 15.0991 15.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849 0.0680 ( 5681 PWs) bands (ev): -64.9018 -64.9018 -36.3152 -36.3152 -30.2229 -30.2229 -30.2136 -30.2136 -26.6175 -26.6175 -26.6171 -26.6171 -11.4987 -11.4987 -11.4750 -11.4750 -11.1481 -11.1481 -11.1254 -11.1254 -11.0972 -11.0972 -11.0546 -11.0546 -8.4534 -8.4534 -7.8567 -7.8567 -7.7068 -7.7068 -7.4222 -7.4222 -7.1569 -7.1569 -7.0458 -7.0458 3.6715 3.6715 4.1931 4.1931 4.3030 4.3030 4.3962 4.3962 4.8292 4.8292 4.9033 4.9033 5.4597 5.4597 5.8922 5.8922 6.0650 6.0650 6.6855 6.6855 6.8148 6.8148 7.4128 7.4128 7.7898 7.7898 7.8223 7.8223 8.0454 8.0454 8.3362 8.3362 8.3935 8.3935 8.9053 8.9053 10.4357 10.4357 11.0034 11.0034 11.0816 11.0816 12.3473 12.3473 12.6587 12.6587 12.7206 12.7206 12.9802 12.9802 13.0827 13.0827 14.6438 14.6438 14.6945 14.6945 15.1303 15.1303 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 0.0000 0.0000 0.0000 0.0000 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 0.2722 ( 5714 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2223 -30.2223 -30.2142 -30.2142 -26.6176 -26.6176 -26.6170 -26.6170 -11.5022 -11.5022 -11.5003 -11.5003 -11.1643 -11.1643 -11.1496 -11.1496 -11.0806 -11.0806 -11.0415 -11.0415 -8.3475 -8.3475 -7.9747 -7.9747 -7.6777 -7.6777 -7.3692 -7.3692 -7.1267 -7.1267 -7.0557 -7.0557 3.3887 3.3887 4.0397 4.0397 4.2344 4.2344 4.4377 4.4377 5.0151 5.0151 5.0806 5.0806 5.7736 5.7736 6.1031 6.1031 6.3071 6.3071 6.6786 6.6786 6.8242 6.8242 6.8557 6.8557 7.3397 7.3397 7.8528 7.8528 7.8700 7.8700 8.1655 8.1655 8.2660 8.2660 8.9917 8.9917 10.1846 10.1846 11.2476 11.2476 11.3105 11.3105 12.0794 12.0794 12.7706 12.7706 12.8446 12.8446 12.8766 12.8766 13.2545 13.2545 14.8206 14.8206 14.8995 14.8995 15.1520 15.1520 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7485 ( 5682 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2158 -30.2158 -26.6176 -26.6176 -26.6170 -26.6170 -11.5182 -11.5182 -11.5034 -11.5034 -11.1735 -11.1735 -11.1646 -11.1646 -11.0707 -11.0707 -11.0483 -11.0483 -8.1926 -8.1926 -8.0376 -8.0376 -7.6937 -7.6937 -7.3773 -7.3773 -7.1338 -7.1338 -7.0420 -7.0420 3.3642 3.3642 4.0849 4.0849 4.2637 4.2637 4.4183 4.4183 5.1409 5.1409 5.2631 5.2631 5.7916 5.7916 6.1305 6.1305 6.2339 6.2339 6.5164 6.5164 6.6972 6.6972 7.1194 7.1194 7.3881 7.3881 7.4542 7.4542 7.6347 7.6347 7.7560 7.7560 8.0379 8.0379 8.8696 8.8696 10.4786 10.4786 11.3283 11.3283 11.3904 11.3904 12.3435 12.3435 12.6411 12.6411 12.7109 12.7109 12.9490 12.9490 13.3095 13.3095 15.1900 15.1900 15.2161 15.2161 15.3270 15.3270 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5443 ( 5700 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6175 -26.6175 -26.6172 -26.6172 -11.5138 -11.5138 -11.4985 -11.4985 -11.1701 -11.1701 -11.1634 -11.1634 -11.0675 -11.0675 -11.0673 -11.0673 -8.1273 -8.1273 -8.0347 -8.0347 -7.7346 -7.7346 -7.3949 -7.3949 -7.1740 -7.1740 -7.0265 -7.0265 3.5585 3.5585 4.2464 4.2464 4.3455 4.3455 4.6952 4.6952 4.7880 4.7880 5.1045 5.1045 5.5680 5.5680 6.0527 6.0527 6.2050 6.2050 6.6055 6.6055 6.7802 6.7802 7.0994 7.0994 7.1412 7.1412 7.2511 7.2511 7.8074 7.8074 7.8978 7.8978 8.1027 8.1027 8.5972 8.5972 10.9233 10.9233 11.2236 11.2236 11.3117 11.3117 12.5050 12.5050 12.5269 12.5269 12.8471 12.8471 12.9312 12.9312 13.1960 13.1960 15.2959 15.2959 15.3638 15.3638 15.5007 15.5007 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3402 ( 5685 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2159 -30.2159 -26.6174 -26.6174 -26.6172 -26.6172 -11.5008 -11.5008 -11.4849 -11.4849 -11.1525 -11.1525 -11.1410 -11.1410 -11.0917 -11.0917 -11.0710 -11.0710 -8.2746 -8.2746 -7.8746 -7.8746 -7.7606 -7.7606 -7.4945 -7.4945 -7.1642 -7.1642 -7.0120 -7.0120 3.8653 3.8653 4.2256 4.2256 4.3639 4.3639 4.6560 4.6560 4.8754 4.8754 5.1762 5.1762 5.2603 5.2603 5.8800 5.8800 6.0770 6.0770 6.1670 6.1670 6.6474 6.6474 6.9618 6.9618 7.6396 7.6396 7.6684 7.6684 8.0651 8.0651 8.2284 8.2284 8.3223 8.3223 8.5547 8.5547 10.9741 10.9741 11.0771 11.0771 11.1460 11.1460 12.4301 12.4301 12.5793 12.5793 12.7497 12.7497 12.9995 12.9995 13.2248 13.2248 15.0100 15.0100 15.0979 15.0979 15.3725 15.3725 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 5696 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6174 -26.6174 -26.6172 -26.6172 -11.4956 -11.4956 -11.4839 -11.4839 -11.1417 -11.1417 -11.1287 -11.1287 -11.1002 -11.1002 -11.0934 -11.0934 -8.2115 -8.2115 -7.7631 -7.7631 -7.7576 -7.7576 -7.7311 -7.7311 -7.1456 -7.1456 -6.9853 -6.9853 4.1036 4.1036 4.3125 4.3125 4.3484 4.3484 4.8719 4.8719 5.0119 5.0119 5.1284 5.1284 5.3167 5.3167 5.7949 5.7949 5.9731 5.9731 5.9748 5.9748 6.2709 6.2709 6.3373 6.3373 7.9183 7.9183 7.9385 7.9385 8.1563 8.1563 8.1727 8.1727 8.3428 8.3428 8.5441 8.5441 11.0331 11.0331 11.1172 11.1172 11.1825 11.1825 12.3067 12.3067 12.4675 12.4675 12.8234 12.8234 13.1834 13.1834 13.2653 13.2653 15.1528 15.1528 15.1656 15.1656 15.2389 15.2389 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 5680 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2196 -30.2196 -30.2169 -30.2169 -26.6174 -26.6174 -26.6172 -26.6172 -11.5015 -11.5015 -11.4912 -11.4912 -11.1567 -11.1567 -11.1474 -11.1474 -11.0853 -11.0853 -11.0732 -11.0732 -8.2052 -8.2052 -7.9345 -7.9345 -7.7390 -7.7390 -7.5167 -7.5167 -7.1527 -7.1527 -7.0073 -7.0073 3.8546 3.8546 4.1948 4.1948 4.3129 4.3129 4.6775 4.6775 5.0724 5.0724 5.1420 5.1420 5.3453 5.3453 5.9302 5.9302 6.0647 6.0647 6.2855 6.2855 6.3686 6.3686 6.8186 6.8186 7.6510 7.6510 7.8138 7.8138 7.9694 7.9694 7.9898 7.9898 8.1935 8.1935 8.6244 8.6244 10.9012 10.9012 11.1709 11.1709 11.2468 11.2468 12.4610 12.4610 12.6086 12.6086 12.9106 12.9106 12.9740 12.9740 13.0926 13.0926 15.1733 15.1733 15.1995 15.1995 15.3335 15.3335 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.6124 ( 5682 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2158 -30.2158 -26.6176 -26.6176 -26.6170 -26.6170 -11.5182 -11.5182 -11.5034 -11.5034 -11.1735 -11.1735 -11.1646 -11.1646 -11.0707 -11.0707 -11.0483 -11.0483 -8.1926 -8.1926 -8.0376 -8.0376 -7.6937 -7.6937 -7.3773 -7.3773 -7.1338 -7.1338 -7.0420 -7.0420 3.3642 3.3642 4.0849 4.0849 4.2637 4.2637 4.4183 4.4183 5.1409 5.1409 5.2631 5.2631 5.7916 5.7916 6.1305 6.1305 6.2339 6.2339 6.5164 6.5164 6.6972 6.6972 7.1194 7.1194 7.3881 7.3881 7.4542 7.4542 7.6347 7.6347 7.7560 7.7560 8.0379 8.0379 8.8696 8.8696 10.4786 10.4786 11.3283 11.3283 11.3904 11.3904 12.3435 12.3435 12.6411 12.6411 12.7109 12.7109 12.9490 12.9490 13.3095 13.3095 15.1900 15.1900 15.2161 15.2161 15.3270 15.3270 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 5658 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2210 -30.2210 -30.2154 -30.2154 -26.6177 -26.6177 -26.6169 -26.6169 -11.5307 -11.5307 -11.5063 -11.5063 -11.1787 -11.1787 -11.1701 -11.1701 -11.0652 -11.0652 -11.0390 -11.0390 -8.1973 -8.1973 -8.0525 -8.0525 -7.6692 -7.6692 -7.3696 -7.3696 -7.1124 -7.1124 -7.0361 -7.0361 3.1733 3.1733 3.9419 3.9419 4.2253 4.2253 4.3951 4.3951 5.3368 5.3368 5.4207 5.4207 5.8864 5.8864 6.1679 6.1679 6.2967 6.2967 6.8269 6.8269 6.8459 6.8459 6.9993 6.9993 7.1330 7.1330 7.1474 7.1474 7.1802 7.1802 8.1021 8.1021 8.1977 8.1977 8.9706 8.9706 10.2136 10.2136 11.3938 11.3938 11.4530 11.4530 12.0798 12.0798 12.4768 12.4768 12.7610 12.7610 13.0897 13.0897 13.4582 13.4582 15.1795 15.1798 15.2138 15.2140 15.2907 15.2912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 5681 PWs) bands (ev): -64.9018 -64.9018 -36.3152 -36.3152 -30.2229 -30.2229 -30.2136 -30.2136 -26.6175 -26.6175 -26.6171 -26.6171 -11.4987 -11.4987 -11.4750 -11.4750 -11.1481 -11.1481 -11.1254 -11.1254 -11.0972 -11.0972 -11.0546 -11.0546 -8.4534 -8.4534 -7.8567 -7.8567 -7.7068 -7.7068 -7.4222 -7.4222 -7.1569 -7.1569 -7.0458 -7.0458 3.6715 3.6715 4.1931 4.1931 4.3030 4.3030 4.3962 4.3962 4.8292 4.8292 4.9033 4.9033 5.4597 5.4597 5.8922 5.8922 6.0650 6.0650 6.6855 6.6855 6.8148 6.8148 7.4128 7.4128 7.7898 7.7898 7.8223 7.8223 8.0454 8.0454 8.3362 8.3362 8.3935 8.3935 8.9053 8.9053 10.4357 10.4357 11.0034 11.0034 11.0816 11.0816 12.3473 12.3473 12.6587 12.6587 12.7206 12.7206 12.9802 12.9802 13.0827 13.0827 14.6438 14.6438 14.6945 14.6945 15.1303 15.1303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 5695 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2236 -30.2236 -30.2130 -30.2130 -26.6174 -26.6174 -26.6172 -26.6172 -11.4974 -11.4974 -11.4623 -11.4623 -11.1383 -11.1383 -11.1074 -11.1074 -11.1063 -11.1063 -11.0592 -11.0592 -8.5367 -8.5367 -7.7602 -7.7602 -7.7522 -7.7522 -7.4237 -7.4237 -7.1699 -7.1699 -7.0504 -7.0504 3.7250 3.7250 4.2370 4.2370 4.3342 4.3342 4.4068 4.4068 4.5871 4.5871 4.8348 4.8348 5.3547 5.3547 5.8292 5.8292 6.0139 6.0139 6.7300 6.7300 7.2681 7.2681 7.5639 7.5639 7.7396 7.7396 7.9265 7.9265 8.0443 8.0443 8.5373 8.5373 8.6436 8.6436 8.8505 8.8505 10.5929 10.5929 10.7253 10.7253 10.8901 10.8901 12.3420 12.3420 12.6009 12.6009 12.7358 12.7358 12.9449 12.9449 13.0604 13.0604 14.4896 14.4896 14.5163 14.5163 15.0493 15.0493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 5673 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2209 -30.2209 -30.2155 -30.2155 -26.6175 -26.6175 -26.6171 -26.6171 -11.5046 -11.5046 -11.4954 -11.4954 -11.1630 -11.1630 -11.1523 -11.1523 -11.0818 -11.0818 -11.0566 -11.0566 -8.2640 -8.2640 -7.9590 -7.9590 -7.7218 -7.7218 -7.4038 -7.4038 -7.1563 -7.1563 -7.0365 -7.0365 3.5962 3.5962 4.2283 4.2283 4.3373 4.3373 4.3777 4.3777 5.0217 5.0217 5.1187 5.1187 5.5749 5.5749 5.9977 5.9977 6.1534 6.1534 6.3607 6.3607 6.7665 6.7665 7.0351 7.0351 7.6257 7.6257 7.6527 7.6527 7.8314 7.8314 7.9877 7.9877 8.0936 8.0936 8.7530 8.7530 10.6858 10.6858 11.1930 11.1930 11.2888 11.2888 12.3922 12.3922 12.6141 12.6141 12.7519 12.7519 13.0227 13.0227 13.1699 13.1699 15.0600 15.0600 15.1038 15.1038 15.3654 15.3654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 5678 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6175 -26.6175 -26.6171 -26.6171 -11.5117 -11.5117 -11.5007 -11.5007 -11.1700 -11.1700 -11.1635 -11.1635 -11.0676 -11.0676 -11.0671 -11.0671 -8.1240 -8.1240 -8.0379 -8.0379 -7.7343 -7.7343 -7.4031 -7.4031 -7.1552 -7.1552 -7.0375 -7.0375 3.5616 3.5616 4.2669 4.2669 4.3449 4.3449 4.6179 4.6179 4.7618 4.7618 5.2304 5.2304 5.5733 5.5733 6.0529 6.0529 6.1803 6.1803 6.4571 6.4571 6.8381 6.8381 7.0383 7.0383 7.2149 7.2149 7.4956 7.4956 7.6718 7.6718 7.7031 7.7031 8.4029 8.4029 8.4268 8.4268 11.0313 11.0313 11.0665 11.0665 11.3657 11.3657 12.5057 12.5057 12.6388 12.6388 12.7322 12.7322 12.9057 12.9057 13.2220 13.2220 15.3749 15.3749 15.4335 15.4335 15.5176 15.5177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 5680 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2196 -30.2196 -30.2169 -30.2169 -26.6174 -26.6174 -26.6172 -26.6172 -11.5015 -11.5015 -11.4912 -11.4912 -11.1567 -11.1567 -11.1474 -11.1474 -11.0853 -11.0853 -11.0732 -11.0732 -8.2052 -8.2052 -7.9345 -7.9345 -7.7390 -7.7390 -7.5167 -7.5167 -7.1527 -7.1527 -7.0073 -7.0073 3.8546 3.8546 4.1948 4.1948 4.3129 4.3129 4.6775 4.6775 5.0724 5.0724 5.1420 5.1420 5.3453 5.3453 5.9302 5.9302 6.0647 6.0647 6.2855 6.2855 6.3686 6.3686 6.8186 6.8186 7.6510 7.6510 7.8138 7.8138 7.9694 7.9694 7.9898 7.9898 8.1935 8.1935 8.6244 8.6244 10.9012 10.9012 11.1709 11.1709 11.2468 11.2468 12.4610 12.4610 12.6086 12.6086 12.9106 12.9106 12.9740 12.9740 13.0926 13.0926 15.1733 15.1733 15.1995 15.1995 15.3335 15.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 5685 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2159 -30.2159 -26.6174 -26.6174 -26.6172 -26.6172 -11.5008 -11.5008 -11.4849 -11.4849 -11.1525 -11.1525 -11.1410 -11.1410 -11.0917 -11.0917 -11.0710 -11.0710 -8.2746 -8.2746 -7.8746 -7.8746 -7.7606 -7.7606 -7.4945 -7.4945 -7.1642 -7.1642 -7.0120 -7.0120 3.8653 3.8653 4.2256 4.2256 4.3639 4.3639 4.6560 4.6560 4.8754 4.8754 5.1762 5.1762 5.2603 5.2603 5.8800 5.8800 6.0770 6.0770 6.1670 6.1670 6.6474 6.6474 6.9618 6.9618 7.6396 7.6396 7.6684 7.6684 8.0651 8.0651 8.2284 8.2284 8.3223 8.3223 8.5547 8.5547 10.9741 10.9741 11.0771 11.0771 11.1460 11.1460 12.4301 12.4301 12.5793 12.5793 12.7497 12.7497 12.9995 12.9995 13.2248 13.2248 15.0100 15.0100 15.0979 15.0979 15.3725 15.3725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 5673 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2209 -30.2209 -30.2155 -30.2155 -26.6175 -26.6175 -26.6171 -26.6171 -11.5046 -11.5046 -11.4954 -11.4954 -11.1630 -11.1630 -11.1523 -11.1523 -11.0818 -11.0818 -11.0566 -11.0566 -8.2640 -8.2640 -7.9590 -7.9590 -7.7218 -7.7218 -7.4038 -7.4038 -7.1563 -7.1563 -7.0365 -7.0365 3.5962 3.5962 4.2283 4.2283 4.3373 4.3373 4.3777 4.3777 5.0217 5.0217 5.1187 5.1187 5.5749 5.5749 5.9977 5.9977 6.1534 6.1534 6.3607 6.3607 6.7665 6.7665 7.0351 7.0351 7.6257 7.6257 7.6527 7.6527 7.8314 7.8314 7.9877 7.9877 8.0936 8.0936 8.7530 8.7530 10.6858 10.6858 11.1930 11.1930 11.2888 11.2888 12.3922 12.3922 12.6141 12.6141 12.7519 12.7519 13.0227 13.0227 13.1699 13.1699 15.0600 15.0600 15.1038 15.1038 15.3654 15.3654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 5682 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2206 -30.2206 -30.2158 -30.2158 -26.6176 -26.6176 -26.6170 -26.6170 -11.5182 -11.5182 -11.5034 -11.5034 -11.1735 -11.1735 -11.1646 -11.1646 -11.0707 -11.0707 -11.0483 -11.0483 -8.1926 -8.1926 -8.0376 -8.0376 -7.6937 -7.6937 -7.3773 -7.3773 -7.1338 -7.1338 -7.0420 -7.0420 3.3642 3.3642 4.0849 4.0849 4.2637 4.2637 4.4183 4.4183 5.1409 5.1409 5.2631 5.2631 5.7916 5.7916 6.1305 6.1305 6.2339 6.2339 6.5164 6.5164 6.6972 6.6972 7.1194 7.1194 7.3881 7.3881 7.4542 7.4542 7.6347 7.6347 7.7560 7.7560 8.0379 8.0379 8.8696 8.8696 10.4786 10.4786 11.3283 11.3283 11.3904 11.3904 12.3435 12.3435 12.6411 12.6411 12.7109 12.7109 12.9490 12.9490 13.3095 13.3095 15.1900 15.1900 15.2161 15.2161 15.3270 15.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5672 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2196 -30.2196 -30.2168 -30.2168 -26.6176 -26.6176 -26.6170 -26.6170 -11.5217 -11.5217 -11.5053 -11.5053 -11.1770 -11.1770 -11.1697 -11.1697 -11.0655 -11.0655 -11.0527 -11.0527 -8.1328 -8.1328 -8.0607 -8.0607 -7.7090 -7.7090 -7.3604 -7.3604 -7.1164 -7.1164 -7.0734 -7.0734 3.3531 3.3531 4.1803 4.1803 4.2966 4.2966 4.4481 4.4481 4.8847 4.8847 5.3867 5.3867 5.7555 5.7555 6.1286 6.1286 6.2749 6.2749 6.7197 6.7197 6.8264 6.8264 7.0088 7.0088 7.2102 7.2102 7.2393 7.2393 7.6440 7.6440 7.7417 7.7417 7.9714 7.9714 8.7341 8.7341 10.7030 10.7030 11.2589 11.2589 11.4282 11.4282 12.3414 12.3414 12.6058 12.6058 12.6979 12.6979 12.9259 12.9259 13.3663 13.3663 15.3673 15.3673 15.4483 15.4483 15.4531 15.4531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 5678 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6175 -26.6175 -26.6171 -26.6171 -11.5117 -11.5117 -11.5007 -11.5007 -11.1700 -11.1700 -11.1635 -11.1635 -11.0676 -11.0676 -11.0671 -11.0671 -8.1240 -8.1240 -8.0379 -8.0379 -7.7343 -7.7343 -7.4031 -7.4031 -7.1552 -7.1552 -7.0375 -7.0375 3.5616 3.5616 4.2669 4.2669 4.3449 4.3449 4.6179 4.6179 4.7618 4.7618 5.2304 5.2304 5.5733 5.5733 6.0529 6.0529 6.1803 6.1803 6.4571 6.4571 6.8381 6.8381 7.0383 7.0383 7.2149 7.2149 7.4956 7.4956 7.6718 7.6718 7.7031 7.7031 8.4029 8.4029 8.4268 8.4268 11.0313 11.0313 11.0665 11.0665 11.3657 11.3657 12.5057 12.5057 12.6388 12.6388 12.7322 12.7322 12.9057 12.9057 13.2220 13.2220 15.3749 15.3749 15.4335 15.4335 15.5176 15.5177 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 0.0000 0.0000 0.0000 0.0000 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 ( 5700 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6175 -26.6175 -26.6172 -26.6172 -11.5138 -11.5138 -11.4985 -11.4985 -11.1701 -11.1701 -11.1634 -11.1634 -11.0675 -11.0675 -11.0673 -11.0673 -8.1273 -8.1273 -8.0347 -8.0347 -7.7346 -7.7346 -7.3949 -7.3949 -7.1740 -7.1740 -7.0265 -7.0265 3.5585 3.5585 4.2464 4.2464 4.3455 4.3455 4.6952 4.6952 4.7880 4.7880 5.1045 5.1045 5.5680 5.5680 6.0527 6.0527 6.2050 6.2050 6.6055 6.6055 6.7802 6.7802 7.0994 7.0994 7.1412 7.1412 7.2511 7.2511 7.8074 7.8074 7.8978 7.8978 8.1027 8.1027 8.5972 8.5972 10.9233 10.9233 11.2236 11.2236 11.3117 11.3117 12.5050 12.5050 12.5269 12.5269 12.8471 12.8471 12.9312 12.9312 13.1960 13.1960 15.2959 15.2959 15.3638 15.3638 15.5007 15.5008 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 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5678 PWs) bands (ev): -64.9018 -64.9018 -36.3153 -36.3153 -30.2184 -30.2184 -30.2181 -30.2181 -26.6175 -26.6175 -26.6171 -26.6171 -11.5117 -11.5117 -11.5007 -11.5007 -11.1700 -11.1700 -11.1635 -11.1635 -11.0676 -11.0676 -11.0671 -11.0671 -8.1240 -8.1240 -8.0379 -8.0379 -7.7343 -7.7343 -7.4031 -7.4031 -7.1552 -7.1552 -7.0375 -7.0375 3.5616 3.5616 4.2669 4.2669 4.3449 4.3449 4.6179 4.6179 4.7618 4.7618 5.2304 5.2304 5.5733 5.5733 6.0529 6.0529 6.1803 6.1803 6.4571 6.4571 6.8381 6.8381 7.0383 7.0383 7.2149 7.2149 7.4956 7.4956 7.6718 7.6718 7.7031 7.7031 8.4029 8.4029 8.4268 8.4268 11.0313 11.0313 11.0665 11.0665 11.3657 11.3657 12.5057 12.5057 12.6388 12.6388 12.7322 12.7322 12.9057 12.9057 13.2220 13.2220 15.3749 15.3749 15.4335 15.4335 15.5176 15.5177 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 0.0000 0.0000 0.0000 0.0000 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 11.7727 ev ! total energy = -564.93616560 Ry Harris-Foulkes estimate = -564.93616560 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.71422164 Ry hartree contribution = 113.50229047 Ry xc contribution = -140.08877374 Ry ewald contribution = -405.63546070 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Ca2FeWO6.save init_run : 3.78s CPU 4.11s WALL ( 1 calls) electrons : 197.47s CPU 202.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.37s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 171.62s CPU 175.67s WALL ( 18 calls) sum_band : 23.51s CPU 23.73s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.11s CPU 0.11s WALL ( 19 calls) newd : 2.15s CPU 2.20s WALL ( 19 calls) mix_rho : 0.08s CPU 0.08s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.46s WALL ( 1184 calls) cegterg : 166.87s CPU 168.60s WALL ( 576 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.14s WALL ( 576 calls) addusdens : 1.82s CPU 1.84s WALL ( 18 calls) Called by *egterg: h_psi : 95.34s CPU 96.51s WALL ( 3054 calls) s_psi : 6.57s CPU 6.51s WALL ( 3054 calls) g_psi : 0.18s CPU 0.19s WALL ( 2446 calls) cdiaghg : 50.40s CPU 50.97s WALL ( 3022 calls) cegterg:over : 6.26s CPU 6.33s WALL ( 2446 calls) cegterg:upda : 5.27s CPU 5.31s WALL ( 2446 calls) cegterg:last : 1.62s CPU 1.58s WALL ( 576 calls) cdiaghg:chol : 3.10s CPU 3.03s WALL ( 3022 calls) cdiaghg:inve : 2.11s CPU 2.22s WALL ( 3022 calls) cdiaghg:para : 4.09s CPU 4.03s WALL ( 6044 calls) Called by h_psi: h_psi:vloc : 81.21s CPU 82.27s WALL ( 3054 calls) h_psi:vnl : 13.82s CPU 13.91s WALL ( 3054 calls) add_vuspsi : 7.15s CPU 7.13s WALL ( 3054 calls) General routines calbec : 8.90s CPU 9.06s WALL ( 3630 calls) fft : 0.24s CPU 0.23s WALL ( 573 calls) ffts : 0.04s CPU 0.04s WALL ( 148 calls) fftw : 89.49s CPU 90.49s WALL ( 705796 calls) interpolate : 0.11s CPU 0.10s WALL ( 148 calls) Parallel routines fft_scatter : 27.10s CPU 27.96s WALL ( 706517 calls) PWSCF : 3m27.24s CPU 3m37.36s WALL This run was terminated on: 16:35:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=