Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:58:42 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 39 11 2274 995 155 Max 70 40 12 2277 1010 159 Sum 2491 1429 421 81931 36085 5673 bravais-lattice index = 14 lattice parameter (alat) = 10.5609 a.u. unit-cell volume = 832.8849 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.560877 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ga 13.00 69.72300 Ga( 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: 81931 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 36085 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 266, 88) NL pseudopotentials 0.45 Mb ( 133, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2276) G-vector shells 0.00 Mb ( 545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 266, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.59 Mb ( 220, 2, 88) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.98150, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 65.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 15.5 secs total energy = -524.73765100 Ry Harris-Foulkes estimate = -527.00773495 Ry estimated scf accuracy < 2.99364064 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 4.8 total cpu time spent up to now is 26.6 secs total energy = -525.44403697 Ry Harris-Foulkes estimate = -527.78762007 Ry estimated scf accuracy < 5.34082550 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 4.3 total cpu time spent up to now is 35.4 secs total energy = -526.39522106 Ry Harris-Foulkes estimate = -526.40914929 Ry estimated scf accuracy < 0.03163677 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 7.1 total cpu time spent up to now is 51.1 secs total energy = -526.45897770 Ry Harris-Foulkes estimate = -526.46390777 Ry estimated scf accuracy < 0.01336276 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.4 total cpu time spent up to now is 58.3 secs total energy = -526.46004306 Ry Harris-Foulkes estimate = -526.46069294 Ry estimated scf accuracy < 0.00168860 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 5.6 total cpu time spent up to now is 69.7 secs total energy = -526.46045627 Ry Harris-Foulkes estimate = -526.46046640 Ry estimated scf accuracy < 0.00001788 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 78.9 secs total energy = -526.46046759 Ry Harris-Foulkes estimate = -526.46046793 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.1 total cpu time spent up to now is 87.1 secs total energy = -526.46046796 Ry Harris-Foulkes estimate = -526.46046796 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 3.4 total cpu time spent up to now is 96.9 secs total energy = -526.46046805 Ry Harris-Foulkes estimate = -526.46046800 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 2.5 total cpu time spent up to now is 104.4 secs total energy = -526.46046766 Ry Harris-Foulkes estimate = -526.46046808 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 113.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -23.5255 -23.5255 -23.4716 -23.4716 -9.4590 -9.4590 -7.7977 -7.7977 -7.7585 -7.7585 -7.7585 -7.7585 -7.3794 -7.3794 -7.3794 -7.3794 -6.5017 -6.5017 -6.3106 -6.3106 -5.4189 -5.4189 -5.4189 -5.4189 -5.1791 -5.1791 -5.1791 -5.1791 -3.5790 -3.5790 -3.5790 -3.5790 -3.2436 -3.2436 -2.9716 -2.9716 -2.9716 -2.9716 -1.0163 -1.0163 3.5162 3.5162 3.7640 3.7640 3.7640 3.7640 6.4241 6.4241 6.5117 6.5117 6.5117 6.5117 8.0583 8.0583 8.0583 8.0583 8.0744 8.0744 8.1978 8.1978 8.1978 8.1978 8.3908 8.3908 8.4669 8.4669 8.4669 8.4669 9.2066 9.2066 9.2255 9.2255 9.2255 9.2255 9.5101 9.5101 14.3853 14.3853 14.6124 14.6124 14.6124 14.6124 14.6990 14.6990 14.6990 14.6990 15.6074 15.6074 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 0.0001 0.0001 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 ( 4534 PWs) bands (ev): -23.5214 -23.5214 -23.4748 -23.4748 -9.4121 -9.4121 -8.0134 -8.0134 -7.8163 -7.8163 -7.7833 -7.7833 -7.4003 -7.4003 -7.3842 -7.3842 -6.4066 -6.4066 -6.2615 -6.2615 -5.3679 -5.3679 -5.3064 -5.3064 -5.1622 -5.1622 -5.1282 -5.1282 -3.5890 -3.5890 -3.5877 -3.5877 -3.2449 -3.2449 -3.0131 -3.0131 -3.0066 -3.0066 -0.7346 -0.7346 3.2800 3.2800 3.8737 3.8737 4.0109 4.0109 6.3468 6.3468 6.4944 6.4944 6.5411 6.5411 7.7417 7.7417 7.8330 7.8330 7.8445 7.8445 7.8596 7.8596 7.8614 7.8614 8.1325 8.1325 8.4111 8.4111 8.4583 8.4583 9.0074 9.0074 9.0247 9.0247 9.1341 9.1341 10.3232 10.3232 14.6306 14.6306 14.9254 14.9254 14.9258 14.9258 15.0537 15.0537 15.1720 15.1720 16.0089 16.0089 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 0.0000 0.0000 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 ( 4564 PWs) bands (ev): -23.5106 -23.5106 -23.4837 -23.4837 -9.2520 -9.2520 -8.4920 -8.4920 -7.8705 -7.8705 -7.8274 -7.8274 -7.4446 -7.4446 -7.3986 -7.3986 -6.2558 -6.2558 -6.1687 -6.1687 -5.2582 -5.2582 -5.1319 -5.1319 -5.1008 -5.1008 -5.0256 -5.0256 -3.6133 -3.6133 -3.6098 -3.6098 -3.2480 -3.2480 -3.0956 -3.0956 -3.0759 -3.0759 -0.0318 -0.0318 2.4574 2.4574 4.5681 4.5681 4.6996 4.6996 6.1620 6.1620 6.5092 6.5092 6.5696 6.5696 6.8420 6.8420 6.9593 6.9593 6.9986 6.9986 7.4031 7.4031 7.4038 7.4038 8.3229 8.3229 8.4304 8.4304 8.4690 8.4690 8.7366 8.7366 8.7575 8.7575 8.9096 8.9096 11.4714 11.4714 14.7555 14.7555 15.6188 15.6188 15.6189 15.6189 15.9831 15.9831 16.0773 16.0773 16.6090 16.6090 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 0.0000 0.0000 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 ( 4512 PWs) bands (ev): -23.4968 -23.4968 -23.4967 -23.4967 -8.9893 -8.9893 -8.8926 -8.8926 -7.8940 -7.8940 -7.8472 -7.8472 -7.4673 -7.4673 -7.4076 -7.4076 -6.1922 -6.1922 -6.1214 -6.1214 -5.1967 -5.1967 -5.1207 -5.1207 -4.9991 -4.9991 -4.9786 -4.9786 -3.6272 -3.6272 -3.6236 -3.6236 -3.2494 -3.2494 -3.1365 -3.1365 -3.1095 -3.1095 0.5246 0.5246 1.8609 1.8609 5.5516 5.5516 5.6297 5.6297 5.6667 5.6667 5.7241 5.7241 6.2482 6.2482 6.2844 6.2844 6.9372 6.9372 6.9514 6.9514 7.0337 7.0337 7.0468 7.0468 8.4739 8.4739 8.5027 8.5027 8.5421 8.5421 8.6022 8.6022 8.6311 8.6311 8.6739 8.6739 12.0662 12.0662 14.6473 14.6473 16.0858 16.0858 16.1133 16.1133 16.4989 16.4989 16.5398 16.5398 16.9448 16.9448 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 0.0000 0.0000 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 ( 4534 PWs) bands (ev): -23.5214 -23.5214 -23.4748 -23.4748 -9.4121 -9.4121 -8.0134 -8.0134 -7.8163 -7.8163 -7.7833 -7.7833 -7.4003 -7.4003 -7.3842 -7.3842 -6.4066 -6.4066 -6.2615 -6.2615 -5.3679 -5.3679 -5.3064 -5.3064 -5.1622 -5.1622 -5.1282 -5.1282 -3.5890 -3.5890 -3.5877 -3.5877 -3.2449 -3.2449 -3.0131 -3.0131 -3.0066 -3.0066 -0.7346 -0.7346 3.2800 3.2800 3.8737 3.8737 4.0109 4.0109 6.3468 6.3468 6.4944 6.4944 6.5411 6.5411 7.7417 7.7417 7.8330 7.8330 7.8445 7.8445 7.8596 7.8596 7.8614 7.8614 8.1325 8.1325 8.4111 8.4111 8.4583 8.4583 9.0074 9.0074 9.0247 9.0247 9.1341 9.1341 10.3232 10.3232 14.6305 14.6305 14.9254 14.9254 14.9258 14.9258 15.0537 15.0537 15.1720 15.1720 16.0088 16.0088 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 0.0000 0.0000 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 ( 4564 PWs) bands (ev): -23.5204 -23.5204 -23.4755 -23.4755 -9.4042 -9.4042 -7.9457 -7.9457 -7.8737 -7.8737 -7.8616 -7.8616 -7.4453 -7.4453 -7.3719 -7.3719 -6.3693 -6.3693 -6.2522 -6.2522 -5.3211 -5.3211 -5.2970 -5.2970 -5.1637 -5.1637 -5.1041 -5.1041 -3.6037 -3.6037 -3.5833 -3.5833 -3.2454 -3.2454 -3.0831 -3.0831 -2.9710 -2.9710 -0.6177 -0.6177 3.5733 3.5733 3.7916 3.7916 3.8013 3.8013 6.2422 6.2422 6.5394 6.5394 6.5848 6.5848 7.3614 7.3614 7.6880 7.6880 7.8505 7.8505 7.9460 7.9460 7.9606 7.9606 8.1936 8.1936 8.3202 8.3202 8.3687 8.3687 8.8491 8.8491 8.8651 8.8651 9.1986 9.1986 10.5873 10.5873 14.8612 14.8612 15.0172 15.0172 15.0593 15.0593 15.1831 15.1831 15.1853 15.1853 16.2068 16.2068 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 0.0000 0.0000 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 ( 4549 PWs) bands (ev): -23.5127 -23.5127 -23.4816 -23.4816 -9.3023 -9.3023 -8.3207 -8.3207 -7.9378 -7.9378 -7.8530 -7.8530 -7.4975 -7.4975 -7.3799 -7.3799 -6.2416 -6.2416 -6.1861 -6.1861 -5.2304 -5.2304 -5.1361 -5.1361 -5.1230 -5.1230 -5.0240 -5.0240 -3.6372 -3.6372 -3.5960 -3.5960 -3.2479 -3.2479 -3.1781 -3.1781 -3.0108 -3.0108 -0.0082 -0.0082 2.9689 2.9689 3.9888 3.9888 4.5375 4.5375 6.0416 6.0416 6.3466 6.3466 6.6630 6.6630 6.7105 6.7105 6.9911 6.9911 7.4263 7.4263 7.7313 7.7313 7.7665 7.7665 8.0897 8.0897 8.2755 8.2755 8.3193 8.3193 8.5201 8.5201 8.6022 8.6022 9.0681 9.0681 11.5673 11.5673 15.1595 15.1595 15.5852 15.5852 15.6437 15.6437 15.8391 15.8391 15.9949 15.9949 16.8213 16.8213 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 0.0000 0.0000 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 ( 4514 PWs) bands (ev): -23.5010 -23.5010 -23.4921 -23.4921 -9.0786 -9.0786 -8.7660 -8.7660 -7.9457 -7.9457 -7.8843 -7.8843 -7.4857 -7.4857 -7.3997 -7.3997 -6.1645 -6.1645 -6.1249 -6.1249 -5.1520 -5.1520 -5.1059 -5.1059 -4.9968 -4.9968 -4.9730 -4.9730 -3.6531 -3.6531 -3.6174 -3.6174 -3.2499 -3.2499 -3.2072 -3.2072 -3.0884 -3.0884 0.7174 0.7174 2.1681 2.1681 4.7262 4.7262 5.2227 5.2227 5.5630 5.5630 6.0480 6.0480 6.3568 6.3568 6.4991 6.4991 6.8737 6.8737 6.9763 6.9763 7.2049 7.2049 7.3954 7.3954 8.2012 8.2012 8.2791 8.2791 8.3692 8.3692 8.3770 8.3770 8.4918 8.4918 8.8335 8.8335 12.3487 12.3487 15.1027 15.1027 16.1973 16.1973 16.2294 16.2294 16.6262 16.6262 16.6775 16.6775 17.1873 17.1873 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 0.0000 0.0000 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 ( 4531 PWs) bands (ev): -23.5045 -23.5045 -23.4889 -23.4889 -9.1384 -9.1384 -8.6808 -8.6808 -7.9355 -7.9355 -7.8816 -7.8816 -7.4435 -7.4435 -7.4086 -7.4086 -6.1921 -6.1921 -6.1342 -6.1342 -5.1818 -5.1818 -5.1016 -5.1016 -5.0244 -5.0244 -4.9935 -4.9935 -3.6316 -3.6316 -3.6236 -3.6236 -3.2494 -3.2494 -3.1510 -3.1510 -3.1203 -3.1203 0.4803 0.4803 2.3713 2.3713 4.2514 4.2514 5.5245 5.5245 5.7829 5.7829 6.1008 6.1008 6.4466 6.4466 6.4580 6.4580 6.6907 6.6907 7.1807 7.1807 7.3128 7.3128 7.4779 7.4779 8.1164 8.1164 8.2109 8.2109 8.4420 8.4420 8.4619 8.4619 8.6619 8.6619 8.7601 8.7601 12.1218 12.1218 15.1110 15.1110 15.9351 15.9351 16.2370 16.2370 16.3057 16.3057 16.5978 16.5978 17.0401 17.0401 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 0.0000 0.0000 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 ( 4551 PWs) bands (ev): -23.5154 -23.5154 -23.4795 -23.4795 -9.3332 -9.3332 -8.2629 -8.2629 -7.9129 -7.9129 -7.8090 -7.8090 -7.4159 -7.4159 -7.3989 -7.3989 -6.3026 -6.3026 -6.2040 -6.2040 -5.2868 -5.2868 -5.1768 -5.1768 -5.1349 -5.1349 -5.0658 -5.0658 -3.6087 -3.6087 -3.5992 -3.5992 -3.2469 -3.2469 -3.0844 -3.0844 -3.0473 -3.0473 -0.2875 -0.2875 3.0564 3.0564 3.7609 3.7609 4.5921 4.5921 6.1870 6.1870 6.5375 6.5375 6.6057 6.6057 6.9321 6.9321 7.1488 7.1488 7.5534 7.5534 7.7734 7.7734 7.8375 7.8375 8.0675 8.0675 8.2312 8.2312 8.5079 8.5079 8.7095 8.7095 8.7764 8.7764 9.0250 9.0250 11.1426 11.1426 14.9703 14.9703 15.3546 15.3546 15.4404 15.4404 15.4577 15.4577 15.8032 15.8032 16.5175 16.5175 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 0.0000 0.0000 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 ( 4564 PWs) bands (ev): -23.5106 -23.5106 -23.4837 -23.4837 -9.2520 -9.2520 -8.4920 -8.4920 -7.8705 -7.8705 -7.8274 -7.8274 -7.4446 -7.4446 -7.3986 -7.3986 -6.2558 -6.2558 -6.1687 -6.1687 -5.2582 -5.2582 -5.1319 -5.1319 -5.1008 -5.1008 -5.0256 -5.0256 -3.6133 -3.6133 -3.6098 -3.6098 -3.2480 -3.2480 -3.0956 -3.0956 -3.0759 -3.0759 -0.0318 -0.0318 2.4574 2.4574 4.5681 4.5681 4.6996 4.6996 6.1620 6.1620 6.5092 6.5092 6.5696 6.5696 6.8420 6.8420 6.9593 6.9593 6.9986 6.9986 7.4031 7.4031 7.4038 7.4038 8.3229 8.3229 8.4304 8.4304 8.4690 8.4690 8.7366 8.7366 8.7575 8.7575 8.9096 8.9096 11.4714 11.4714 14.7555 14.7555 15.6188 15.6188 15.6189 15.6189 15.9831 15.9831 16.0773 16.0773 16.6090 16.6090 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 0.0000 0.0000 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 ( 4549 PWs) bands (ev): -23.5127 -23.5127 -23.4816 -23.4816 -9.3023 -9.3023 -8.3207 -8.3207 -7.9378 -7.9378 -7.8530 -7.8530 -7.4975 -7.4975 -7.3799 -7.3799 -6.2416 -6.2416 -6.1861 -6.1861 -5.2304 -5.2304 -5.1361 -5.1361 -5.1230 -5.1230 -5.0240 -5.0240 -3.6372 -3.6372 -3.5960 -3.5960 -3.2479 -3.2479 -3.1781 -3.1781 -3.0108 -3.0108 -0.0082 -0.0082 2.9689 2.9689 3.9888 3.9888 4.5375 4.5375 6.0416 6.0416 6.3466 6.3466 6.6630 6.6630 6.7105 6.7105 6.9911 6.9911 7.4263 7.4263 7.7313 7.7313 7.7665 7.7665 8.0897 8.0897 8.2755 8.2755 8.3193 8.3193 8.5201 8.5201 8.6022 8.6022 9.0681 9.0681 11.5673 11.5673 15.1595 15.1595 15.5852 15.5852 15.6437 15.6437 15.8391 15.8391 15.9949 15.9949 16.8213 16.8213 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.5101 -23.5101 -23.4832 -23.4832 -9.2968 -9.2968 -8.1428 -8.1428 -8.0578 -8.0578 -8.0055 -8.0055 -7.6604 -7.6604 -7.3568 -7.3568 -6.1750 -6.1750 -6.1443 -6.1443 -5.1363 -5.1363 -5.1194 -5.1194 -5.0688 -5.0688 -4.9627 -4.9627 -3.7025 -3.7025 -3.5940 -3.5940 -3.2932 -3.2932 -3.2495 -3.2495 -2.9695 -2.9695 0.4940 0.4940 3.6777 3.6777 3.8427 3.8427 3.9440 3.9440 5.5760 5.5760 5.7834 5.7834 6.8116 6.8116 6.8181 6.8181 6.8376 6.8376 7.4774 7.4774 7.7688 7.7688 7.7966 7.7966 8.0535 8.0535 8.0789 8.0789 8.1489 8.1489 8.1770 8.1770 8.1848 8.1848 9.1577 9.1577 12.2367 12.2367 15.7915 15.7915 15.9408 15.9408 15.9563 15.9563 16.2255 16.2255 16.2515 16.2515 16.9659 16.9659 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.5040 -23.5040 -23.4885 -23.4885 -9.1965 -9.1965 -8.5021 -8.5021 -8.0552 -8.0552 -7.8826 -7.8826 -7.7095 -7.7095 -7.3614 -7.3614 -6.1434 -6.1434 -6.0806 -6.0806 -5.1105 -5.1105 -5.0587 -5.0587 -4.9825 -4.9825 -4.9297 -4.9297 -3.7343 -3.7343 -3.6053 -3.6053 -3.3261 -3.3261 -3.2510 -3.2510 -3.0122 -3.0122 1.1552 1.1552 2.9467 2.9467 4.0463 4.0463 4.6216 4.6216 4.9367 4.9367 5.7107 5.7107 6.4259 6.4259 6.9929 6.9929 7.0646 7.0646 7.1450 7.1450 7.4846 7.4846 7.6748 7.6748 7.7772 7.7772 8.0053 8.0053 8.0135 8.0135 8.1013 8.1013 8.2026 8.2026 9.0337 9.0337 12.8564 12.8564 16.0219 16.0219 16.3782 16.3782 16.3955 16.3955 16.7267 16.7267 16.8561 16.8561 17.2246 17.2246 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.4962 -23.4962 -23.4962 -23.4962 -9.0208 -9.0208 -8.8240 -8.8240 -7.9916 -7.9916 -7.9242 -7.9242 -7.5442 -7.5442 -7.3812 -7.3812 -6.1400 -6.1400 -6.0888 -6.0888 -5.1082 -5.1082 -5.0509 -5.0509 -4.9766 -4.9766 -4.9580 -4.9580 -3.6874 -3.6874 -3.6204 -3.6204 -3.2723 -3.2723 -3.2507 -3.2507 -3.0907 -3.0907 1.1941 1.1941 2.4736 2.4736 4.0532 4.0532 4.7855 4.7855 5.8882 5.8882 5.9668 5.9668 6.1590 6.1590 6.4686 6.4686 6.8295 6.8295 7.2330 7.2330 7.4401 7.4401 7.6114 7.6114 7.6492 7.6492 8.0259 8.0259 8.0968 8.0968 8.2117 8.2117 8.4251 8.4251 8.8319 8.8319 12.8213 12.8213 15.6958 15.6958 16.4564 16.4564 16.6129 16.6129 16.8486 16.8486 16.9140 16.9141 17.3522 17.3522 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 0.0000 0.0000 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 ( 4531 PWs) bands (ev): -23.5045 -23.5045 -23.4889 -23.4889 -9.1384 -9.1384 -8.6808 -8.6808 -7.9355 -7.9355 -7.8816 -7.8816 -7.4435 -7.4435 -7.4086 -7.4086 -6.1921 -6.1921 -6.1342 -6.1342 -5.1818 -5.1818 -5.1016 -5.1016 -5.0244 -5.0244 -4.9935 -4.9935 -3.6316 -3.6316 -3.6236 -3.6236 -3.2494 -3.2494 -3.1510 -3.1510 -3.1203 -3.1203 0.4803 0.4803 2.3713 2.3713 4.2514 4.2514 5.5245 5.5245 5.7829 5.7829 6.1008 6.1008 6.4466 6.4466 6.4580 6.4580 6.6907 6.6907 7.1807 7.1807 7.3128 7.3128 7.4779 7.4779 8.1164 8.1164 8.2109 8.2109 8.4420 8.4420 8.4619 8.4619 8.6619 8.6619 8.7601 8.7601 12.1218 12.1218 15.1110 15.1110 15.9351 15.9351 16.2370 16.2370 16.3057 16.3057 16.5978 16.5978 17.0401 17.0401 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 0.0000 0.0000 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 ( 4512 PWs) bands (ev): -23.4968 -23.4968 -23.4967 -23.4967 -8.9893 -8.9893 -8.8926 -8.8926 -7.8940 -7.8940 -7.8472 -7.8472 -7.4673 -7.4673 -7.4076 -7.4076 -6.1922 -6.1922 -6.1214 -6.1214 -5.1967 -5.1967 -5.1207 -5.1207 -4.9991 -4.9991 -4.9786 -4.9786 -3.6272 -3.6272 -3.6236 -3.6236 -3.2494 -3.2494 -3.1365 -3.1365 -3.1095 -3.1095 0.5246 0.5246 1.8609 1.8609 5.5516 5.5516 5.6297 5.6297 5.6667 5.6667 5.7241 5.7241 6.2482 6.2482 6.2844 6.2844 6.9372 6.9372 6.9514 6.9514 7.0337 7.0337 7.0468 7.0468 8.4739 8.4739 8.5027 8.5027 8.5421 8.5421 8.6022 8.6022 8.6311 8.6311 8.6739 8.6739 12.0662 12.0662 14.6473 14.6473 16.0858 16.0858 16.1133 16.1133 16.4989 16.4989 16.5398 16.5398 16.9448 16.9448 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 0.0000 0.0000 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 ( 4514 PWs) bands (ev): -23.5010 -23.5010 -23.4921 -23.4921 -9.0786 -9.0786 -8.7660 -8.7660 -7.9457 -7.9457 -7.8843 -7.8843 -7.4857 -7.4857 -7.3997 -7.3997 -6.1645 -6.1645 -6.1249 -6.1249 -5.1520 -5.1520 -5.1059 -5.1059 -4.9968 -4.9968 -4.9730 -4.9730 -3.6531 -3.6531 -3.6174 -3.6174 -3.2499 -3.2499 -3.2072 -3.2072 -3.0884 -3.0884 0.7174 0.7174 2.1681 2.1681 4.7262 4.7262 5.2227 5.2227 5.5630 5.5630 6.0480 6.0480 6.3568 6.3568 6.4991 6.4991 6.8737 6.8737 6.9763 6.9763 7.2049 7.2049 7.3954 7.3954 8.2012 8.2012 8.2791 8.2791 8.3692 8.3692 8.3770 8.3770 8.4918 8.4918 8.8335 8.8335 12.3487 12.3487 15.1027 15.1027 16.1973 16.1973 16.2294 16.2294 16.6262 16.6262 16.6775 16.6775 17.1873 17.1873 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.5040 -23.5040 -23.4885 -23.4885 -9.1965 -9.1965 -8.5021 -8.5021 -8.0552 -8.0552 -7.8826 -7.8826 -7.7095 -7.7095 -7.3614 -7.3614 -6.1434 -6.1434 -6.0806 -6.0806 -5.1105 -5.1105 -5.0587 -5.0587 -4.9825 -4.9825 -4.9297 -4.9297 -3.7343 -3.7343 -3.6053 -3.6053 -3.3261 -3.3261 -3.2510 -3.2510 -3.0122 -3.0122 1.1552 1.1552 2.9467 2.9467 4.0463 4.0463 4.6216 4.6216 4.9367 4.9367 5.7107 5.7107 6.4259 6.4259 6.9929 6.9929 7.0646 7.0646 7.1450 7.1450 7.4846 7.4846 7.6748 7.6748 7.7772 7.7772 8.0053 8.0053 8.0135 8.0135 8.1013 8.1013 8.2026 8.2026 9.0337 9.0337 12.8564 12.8564 16.0219 16.0219 16.3782 16.3782 16.3955 16.3955 16.7267 16.7267 16.8561 16.8561 17.2246 17.2246 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 0.0000 0.0000 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 ( 4488 PWs) bands (ev): -23.5050 -23.5050 -23.4871 -23.4871 -9.2498 -9.2498 -8.1646 -8.1646 -8.1356 -8.1356 -8.0704 -8.0704 -7.8155 -7.8155 -7.3493 -7.3493 -6.1494 -6.1494 -6.0424 -6.0424 -5.1182 -5.1182 -5.0213 -5.0213 -4.9599 -4.9599 -4.9003 -4.9003 -3.7878 -3.7878 -3.6007 -3.6007 -3.3651 -3.3651 -3.2515 -3.2515 -2.9689 -2.9689 1.4220 1.4220 3.7146 3.7146 3.8658 3.8658 4.1162 4.1162 4.3250 4.3250 5.5571 5.5571 6.4357 6.4357 7.2319 7.2319 7.2383 7.2383 7.3102 7.3102 7.4313 7.4313 7.4388 7.4388 7.7618 7.7618 7.8065 7.8065 7.9681 7.9681 7.9944 7.9944 8.1793 8.1793 9.1376 9.1376 13.0952 13.0952 16.3540 16.3540 16.4206 16.4206 16.4735 16.4735 16.8678 16.8678 16.9725 16.9725 17.1338 17.1338 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 0.0000 0.0000 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 ( 4549 PWs) bands (ev): -23.5127 -23.5127 -23.4816 -23.4816 -9.3023 -9.3023 -8.3207 -8.3207 -7.9378 -7.9378 -7.8530 -7.8530 -7.4975 -7.4975 -7.3799 -7.3799 -6.2416 -6.2416 -6.1861 -6.1861 -5.2304 -5.2304 -5.1361 -5.1361 -5.1230 -5.1230 -5.0240 -5.0240 -3.6372 -3.6372 -3.5960 -3.5960 -3.2479 -3.2479 -3.1781 -3.1781 -3.0108 -3.0108 -0.0082 -0.0082 2.9689 2.9689 3.9888 3.9888 4.5375 4.5375 6.0416 6.0416 6.3466 6.3466 6.6630 6.6630 6.7105 6.7105 6.9911 6.9911 7.4263 7.4263 7.7313 7.7313 7.7665 7.7665 8.0897 8.0897 8.2755 8.2755 8.3193 8.3193 8.5201 8.5201 8.6022 8.6022 9.0681 9.0681 11.5673 11.5673 15.1595 15.1595 15.5852 15.5852 15.6437 15.6437 15.8391 15.8391 15.9949 15.9949 16.8213 16.8213 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 0.0000 0.0000 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 ( 4551 PWs) bands (ev): -23.5154 -23.5154 -23.4795 -23.4795 -9.3332 -9.3332 -8.2629 -8.2629 -7.9129 -7.9129 -7.8090 -7.8090 -7.4159 -7.4159 -7.3989 -7.3989 -6.3026 -6.3026 -6.2040 -6.2040 -5.2868 -5.2868 -5.1768 -5.1768 -5.1349 -5.1349 -5.0658 -5.0658 -3.6087 -3.6087 -3.5992 -3.5992 -3.2469 -3.2469 -3.0844 -3.0844 -3.0473 -3.0473 -0.2875 -0.2875 3.0564 3.0564 3.7609 3.7609 4.5921 4.5921 6.1870 6.1870 6.5375 6.5375 6.6057 6.6057 6.9321 6.9321 7.1488 7.1488 7.5534 7.5534 7.7734 7.7734 7.8375 7.8375 8.0675 8.0675 8.2312 8.2312 8.5079 8.5079 8.7095 8.7095 8.7764 8.7764 9.0250 9.0250 11.1426 11.1426 14.9703 14.9703 15.3546 15.3546 15.4404 15.4404 15.4577 15.4577 15.8032 15.8032 16.5175 16.5175 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 0.0000 0.0000 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 ( 4536 PWs) bands (ev): -23.5055 -23.5055 -23.4876 -23.4876 -9.1860 -9.1860 -8.5690 -8.5690 -7.9956 -7.9956 -7.8887 -7.8887 -7.5447 -7.5447 -7.3800 -7.3800 -6.1523 -6.1523 -6.1398 -6.1398 -5.1362 -5.1362 -5.1021 -5.1021 -5.0182 -5.0182 -4.9723 -4.9723 -3.6748 -3.6748 -3.6089 -3.6089 -3.2530 -3.2530 -3.2492 -3.2492 -3.0515 -3.0515 0.6762 0.6762 2.8066 2.8066 3.8582 3.8582 5.2434 5.2434 5.3837 5.3837 5.9119 5.9119 6.4877 6.4877 6.7488 6.7488 6.7968 6.7968 7.2574 7.2574 7.5729 7.5729 7.6575 7.6575 7.9574 7.9574 8.0224 8.0224 8.1125 8.1125 8.3224 8.3224 8.4714 8.4714 8.9198 8.9198 12.3917 12.3917 15.5981 15.5981 16.1313 16.1313 16.2342 16.2342 16.3486 16.3486 16.6660 16.6660 17.2742 17.2742 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 0.0000 0.0000 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 ( 4524 PWs) bands (ev): -23.4962 -23.4962 -23.4962 -23.4962 -9.0167 -9.0167 -8.8310 -8.8310 -7.9659 -7.9659 -7.9447 -7.9447 -7.5411 -7.5411 -7.3883 -7.3883 -6.1204 -6.1204 -6.1063 -6.1063 -5.0900 -5.0900 -5.0780 -5.0780 -4.9656 -4.9656 -4.9609 -4.9609 -3.6865 -3.6865 -3.6207 -3.6207 -3.2712 -3.2712 -3.2506 -3.2506 -3.0922 -3.0922 1.2047 1.2047 2.4328 2.4328 4.3410 4.3410 4.4445 4.4445 6.0409 6.0409 6.0499 6.0499 6.1742 6.1742 6.2608 6.2608 7.0077 7.0077 7.0496 7.0496 7.4925 7.4925 7.5058 7.5058 7.7866 7.7866 7.9224 7.9224 8.1521 8.1521 8.1664 8.1664 8.6523 8.6523 8.6555 8.6555 12.8282 12.8282 15.7037 15.7037 16.4637 16.4637 16.6747 16.6747 16.8027 16.8027 16.9490 16.9490 17.3678 17.3678 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 0.0000 0.0000 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 ( 4514 PWs) bands (ev): -23.5010 -23.5010 -23.4921 -23.4921 -9.0786 -9.0786 -8.7660 -8.7660 -7.9457 -7.9457 -7.8843 -7.8843 -7.4857 -7.4857 -7.3997 -7.3997 -6.1645 -6.1645 -6.1249 -6.1249 -5.1520 -5.1520 -5.1059 -5.1059 -4.9968 -4.9968 -4.9730 -4.9730 -3.6531 -3.6531 -3.6174 -3.6174 -3.2499 -3.2499 -3.2072 -3.2072 -3.0884 -3.0884 0.7174 0.7174 2.1681 2.1681 4.7262 4.7262 5.2227 5.2227 5.5630 5.5630 6.0480 6.0480 6.3568 6.3568 6.4991 6.4991 6.8737 6.8737 6.9763 6.9763 7.2049 7.2049 7.3954 7.3954 8.2012 8.2012 8.2791 8.2791 8.3692 8.3692 8.3770 8.3770 8.4918 8.4918 8.8335 8.8335 12.3487 12.3487 15.1027 15.1027 16.1973 16.1973 16.2294 16.2294 16.6262 16.6262 16.6775 16.6775 17.1873 17.1873 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 0.0000 0.0000 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 ( 4531 PWs) bands (ev): -23.5045 -23.5045 -23.4889 -23.4889 -9.1384 -9.1384 -8.6808 -8.6808 -7.9355 -7.9355 -7.8816 -7.8816 -7.4435 -7.4435 -7.4086 -7.4086 -6.1921 -6.1921 -6.1342 -6.1342 -5.1818 -5.1818 -5.1016 -5.1016 -5.0244 -5.0244 -4.9935 -4.9935 -3.6316 -3.6316 -3.6236 -3.6236 -3.2494 -3.2494 -3.1510 -3.1510 -3.1203 -3.1203 0.4803 0.4803 2.3713 2.3713 4.2514 4.2514 5.5245 5.5245 5.7829 5.7829 6.1008 6.1008 6.4466 6.4466 6.4580 6.4580 6.6907 6.6907 7.1807 7.1807 7.3128 7.3128 7.4779 7.4779 8.1164 8.1164 8.2109 8.2109 8.4420 8.4420 8.4619 8.4619 8.6619 8.6619 8.7601 8.7601 12.1218 12.1218 15.1110 15.1110 15.9351 15.9351 16.2370 16.2370 16.3057 16.3057 16.5978 16.5978 17.0401 17.0401 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 0.0000 0.0000 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 ( 4536 PWs) bands (ev): -23.5055 -23.5055 -23.4876 -23.4876 -9.1860 -9.1860 -8.5690 -8.5690 -7.9956 -7.9956 -7.8887 -7.8887 -7.5447 -7.5447 -7.3800 -7.3800 -6.1523 -6.1523 -6.1398 -6.1398 -5.1362 -5.1362 -5.1021 -5.1021 -5.0182 -5.0182 -4.9723 -4.9723 -3.6748 -3.6748 -3.6089 -3.6089 -3.2530 -3.2530 -3.2492 -3.2492 -3.0515 -3.0515 0.6762 0.6762 2.8066 2.8066 3.8582 3.8582 5.2434 5.2434 5.3837 5.3837 5.9119 5.9119 6.4877 6.4877 6.7488 6.7488 6.7968 6.7968 7.2574 7.2574 7.5729 7.5729 7.6575 7.6575 7.9574 7.9574 8.0224 8.0224 8.1125 8.1125 8.3224 8.3224 8.4714 8.4714 8.9198 8.9198 12.3917 12.3917 15.5981 15.5981 16.1313 16.1313 16.2342 16.2342 16.3486 16.3486 16.6660 16.6660 17.2742 17.2742 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.5040 -23.5040 -23.4885 -23.4885 -9.1965 -9.1965 -8.5021 -8.5021 -8.0552 -8.0552 -7.8826 -7.8826 -7.7095 -7.7095 -7.3614 -7.3614 -6.1434 -6.1434 -6.0806 -6.0806 -5.1105 -5.1105 -5.0587 -5.0587 -4.9825 -4.9825 -4.9297 -4.9297 -3.7343 -3.7343 -3.6053 -3.6053 -3.3261 -3.3261 -3.2510 -3.2510 -3.0122 -3.0122 1.1552 1.1552 2.9467 2.9467 4.0463 4.0463 4.6216 4.6216 4.9367 4.9367 5.7107 5.7107 6.4259 6.4259 6.9929 6.9929 7.0646 7.0646 7.1450 7.1450 7.4846 7.4846 7.6748 7.6748 7.7772 7.7772 8.0053 8.0053 8.0135 8.0135 8.1013 8.1013 8.2026 8.2026 9.0337 9.0337 12.8564 12.8564 16.0219 16.0219 16.3782 16.3782 16.3955 16.3955 16.7267 16.7267 16.8561 16.8561 17.2246 17.2246 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 0.0000 0.0000 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 ( 4538 PWs) bands (ev): -23.5005 -23.5005 -23.4916 -23.4916 -9.1196 -9.1196 -8.6646 -8.6646 -8.0353 -8.0353 -7.8922 -7.8922 -7.6821 -7.6821 -7.3687 -7.3687 -6.1225 -6.1225 -6.0693 -6.0693 -5.0908 -5.0908 -5.0396 -5.0396 -4.9629 -4.9629 -4.9281 -4.9281 -3.7339 -3.7339 -3.6129 -3.6129 -3.3270 -3.3270 -3.2515 -3.2515 -3.0473 -3.0473 1.4687 1.4687 2.8923 2.8923 3.8984 3.8984 4.1761 4.1761 5.5182 5.5182 5.7524 5.7524 6.2056 6.2056 6.8985 6.8985 7.1498 7.1498 7.3147 7.3147 7.3338 7.3338 7.4590 7.4590 7.6748 7.6748 7.8162 7.8162 8.0210 8.0210 8.1211 8.1211 8.2982 8.2982 8.8946 8.8946 13.0754 13.0754 16.2399 16.2399 16.5579 16.5579 16.7296 16.7296 16.7866 16.7866 17.1240 17.1240 17.2541 17.2541 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 0.0000 0.0000 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 ( 4524 PWs) bands (ev): -23.4962 -23.4962 -23.4962 -23.4962 -9.0167 -9.0167 -8.8310 -8.8310 -7.9659 -7.9659 -7.9447 -7.9447 -7.5411 -7.5411 -7.3883 -7.3883 -6.1204 -6.1204 -6.1063 -6.1063 -5.0900 -5.0900 -5.0780 -5.0780 -4.9656 -4.9656 -4.9609 -4.9609 -3.6865 -3.6865 -3.6207 -3.6207 -3.2712 -3.2712 -3.2506 -3.2506 -3.0922 -3.0922 1.2047 1.2047 2.4328 2.4328 4.3410 4.3410 4.4445 4.4445 6.0409 6.0409 6.0499 6.0499 6.1742 6.1742 6.2608 6.2608 7.0077 7.0077 7.0496 7.0496 7.4925 7.4925 7.5058 7.5058 7.7866 7.7866 7.9224 7.9224 8.1521 8.1521 8.1664 8.1664 8.6523 8.6523 8.6555 8.6555 12.8282 12.8282 15.7037 15.7037 16.4637 16.4637 16.6747 16.6747 16.8027 16.8027 16.9490 16.9490 17.3678 17.3678 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 0.0000 0.0000 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 ( 4528 PWs) bands (ev): -23.4962 -23.4962 -23.4962 -23.4962 -9.0208 -9.0208 -8.8240 -8.8240 -7.9916 -7.9916 -7.9242 -7.9242 -7.5442 -7.5442 -7.3812 -7.3812 -6.1400 -6.1400 -6.0888 -6.0888 -5.1082 -5.1082 -5.0509 -5.0509 -4.9766 -4.9766 -4.9580 -4.9580 -3.6874 -3.6874 -3.6204 -3.6204 -3.2723 -3.2723 -3.2507 -3.2507 -3.0907 -3.0907 1.1941 1.1941 2.4736 2.4736 4.0532 4.0532 4.7855 4.7855 5.8882 5.8882 5.9668 5.9668 6.1590 6.1590 6.4686 6.4686 6.8295 6.8295 7.2330 7.2330 7.4401 7.4401 7.6114 7.6114 7.6492 7.6492 8.0259 8.0259 8.0968 8.0968 8.2117 8.2117 8.4251 8.4251 8.8319 8.8319 12.8213 12.8213 15.6958 15.6958 16.4564 16.4564 16.6129 16.6129 16.8486 16.8486 16.9141 16.9141 17.3522 17.3522 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 0.0000 0.0000 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 ( 4524 PWs) bands (ev): -23.4962 -23.4962 -23.4962 -23.4962 -9.0167 -9.0167 -8.8310 -8.8310 -7.9659 -7.9659 -7.9447 -7.9447 -7.5411 -7.5411 -7.3883 -7.3883 -6.1204 -6.1204 -6.1063 -6.1063 -5.0900 -5.0900 -5.0780 -5.0780 -4.9656 -4.9656 -4.9609 -4.9609 -3.6865 -3.6865 -3.6207 -3.6207 -3.2712 -3.2712 -3.2506 -3.2506 -3.0922 -3.0922 1.2047 1.2047 2.4328 2.4328 4.3410 4.3410 4.4445 4.4445 6.0409 6.0409 6.0499 6.0499 6.1742 6.1742 6.2608 6.2608 7.0077 7.0077 7.0496 7.0496 7.4925 7.4925 7.5058 7.5058 7.7866 7.7866 7.9224 7.9224 8.1521 8.1521 8.1664 8.1664 8.6523 8.6523 8.6555 8.6555 12.8282 12.8282 15.7037 15.7037 16.4637 16.4637 16.6747 16.6747 16.8027 16.8027 16.9490 16.9490 17.3678 17.3678 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 0.0000 0.0000 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 9.3756 ev ! total energy = -526.46046794 Ry Harris-Foulkes estimate = -526.46046793 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -174.24513178 Ry hartree contribution = 143.84461728 Ry xc contribution = -138.28137664 Ry ewald contribution = -357.77857679 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Writing output data file Sr2GaSbO6.save init_run : 2.77s CPU 2.87s WALL ( 1 calls) electrons : 105.80s CPU 107.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.40s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.72s CPU 93.86s WALL ( 11 calls) sum_band : 11.77s CPU 11.89s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.25s CPU 1.28s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.26s WALL ( 736 calls) cegterg : 90.24s CPU 91.27s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.88s WALL ( 352 calls) addusdens : 0.96s CPU 0.98s WALL ( 11 calls) Called by *egterg: h_psi : 51.62s CPU 52.34s WALL ( 1888 calls) s_psi : 3.77s CPU 3.68s WALL ( 1888 calls) g_psi : 0.09s CPU 0.10s WALL ( 1504 calls) cdiaghg : 28.09s CPU 28.45s WALL ( 1856 calls) cegterg:over : 3.10s CPU 3.23s WALL ( 1504 calls) cegterg:upda : 2.83s CPU 2.75s WALL ( 1504 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 352 calls) cdiaghg:chol : 1.71s CPU 1.70s WALL ( 1856 calls) cdiaghg:inve : 1.13s CPU 1.21s WALL ( 1856 calls) cdiaghg:para : 2.34s CPU 2.26s WALL ( 3712 calls) Called by h_psi: h_psi:vloc : 43.34s CPU 43.98s WALL ( 1888 calls) h_psi:vnl : 8.12s CPU 8.21s WALL ( 1888 calls) add_vuspsi : 4.33s CPU 4.33s WALL ( 1888 calls) General routines calbec : 5.05s CPU 5.14s WALL ( 2240 calls) fft : 0.14s CPU 0.13s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 46.70s CPU 47.50s WALL ( 437236 calls) interpolate : 0.07s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 16.82s CPU 17.66s WALL ( 437684 calls) PWSCF : 1m53.90s CPU 1m57.42s WALL This run was terminated on: 19: 0:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=