Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:29:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 43 11 4076 1463 207 Max 87 44 12 4080 1488 212 Sum 6205 3145 859 293591 106143 15165 bravais-lattice index = 14 lattice parameter (alat) = 14.9685 a.u. unit-cell volume = 2156.4448 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 14.968520 celldm(2)= 1.000000 celldm(3)= 0.742457 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.742457 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.346880 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3712284 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3712284 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2693760), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5387519), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2693760), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5387519), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2693760), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5387519), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2693760), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5387519), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 293591 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 106143 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 380, 160) NL pseudopotentials 1.23 Mb ( 190, 424) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 4080) G-vector shells 0.01 Mb ( 1879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 380, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.07 Mb ( 424, 2, 160) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 133.97016, renormalised to 134.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 5.0 total cpu time spent up to now is 28.5 secs total energy = -1050.27763415 Ry Harris-Foulkes estimate = -1050.70271554 Ry estimated scf accuracy < 0.59084593 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 6.3 total cpu time spent up to now is 46.7 secs total energy = -1049.57070755 Ry Harris-Foulkes estimate = -1051.48856480 Ry estimated scf accuracy < 7.98736251 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 7.8 total cpu time spent up to now is 66.4 secs total energy = -1050.54849942 Ry Harris-Foulkes estimate = -1050.61767498 Ry estimated scf accuracy < 0.28298941 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.6 total cpu time spent up to now is 74.5 secs total energy = -1050.58061462 Ry Harris-Foulkes estimate = -1050.58644298 Ry estimated scf accuracy < 0.01607316 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 10.1 total cpu time spent up to now is 98.7 secs total energy = -1050.58806402 Ry Harris-Foulkes estimate = -1050.59604939 Ry estimated scf accuracy < 0.03026139 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.6 total cpu time spent up to now is 109.6 secs total energy = -1050.58889802 Ry Harris-Foulkes estimate = -1050.59037175 Ry estimated scf accuracy < 0.00391249 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 9.0 total cpu time spent up to now is 131.8 secs total energy = -1050.59097147 Ry Harris-Foulkes estimate = -1050.59341458 Ry estimated scf accuracy < 0.01469439 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.8 total cpu time spent up to now is 140.2 secs total energy = -1050.59035293 Ry Harris-Foulkes estimate = -1050.59138104 Ry estimated scf accuracy < 0.00403451 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 6.5 total cpu time spent up to now is 156.0 secs total energy = -1050.59150499 Ry Harris-Foulkes estimate = -1050.59164457 Ry estimated scf accuracy < 0.00047961 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 5.1 total cpu time spent up to now is 166.8 secs total energy = -1050.59150309 Ry Harris-Foulkes estimate = -1050.59155108 Ry estimated scf accuracy < 0.00020619 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 5.8 total cpu time spent up to now is 179.2 secs total energy = -1050.59154558 Ry Harris-Foulkes estimate = -1050.59154623 Ry estimated scf accuracy < 0.00000577 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 6.6 total cpu time spent up to now is 196.0 secs total energy = -1050.59154988 Ry Harris-Foulkes estimate = -1050.59155024 Ry estimated scf accuracy < 0.00000191 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 1.9 total cpu time spent up to now is 204.6 secs total energy = -1050.59154969 Ry Harris-Foulkes estimate = -1050.59154996 Ry estimated scf accuracy < 0.00000093 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 5.0 total cpu time spent up to now is 219.1 secs total energy = -1050.59154997 Ry Harris-Foulkes estimate = -1050.59155051 Ry estimated scf accuracy < 0.00000216 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 1.2 total cpu time spent up to now is 227.0 secs total energy = -1050.59154965 Ry Harris-Foulkes estimate = -1050.59155001 Ry estimated scf accuracy < 0.00000105 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 4.4 total cpu time spent up to now is 239.5 secs total energy = -1050.59154997 Ry Harris-Foulkes estimate = -1050.59154999 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-11, avg # of iterations = 6.8 total cpu time spent up to now is 254.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13273 PWs) bands (ev): -39.5057 -39.5057 -39.4911 -39.4911 -39.4910 -39.4910 -39.4886 -39.4886 -39.4842 -39.4842 -39.4842 -39.4842 -39.4007 -39.4007 -39.3980 -39.3980 -39.3322 -39.3322 -39.3319 -39.3319 -18.5063 -18.5063 -18.5048 -18.5048 -18.4863 -18.4863 -18.4784 -18.4784 -18.4778 -18.4778 -18.4768 -18.4768 -18.4589 -18.4589 -18.4502 -18.4502 -18.3598 -18.3598 -18.3094 -18.3094 -18.0213 -18.0213 -18.0087 -18.0087 -18.0081 -18.0081 -18.0046 -18.0046 -17.9941 -17.9941 -17.9832 -17.9832 -17.9718 -17.9718 -17.9660 -17.9660 -17.9493 -17.9493 -17.9473 -17.9473 -17.9406 -17.9406 -17.9240 -17.9240 -17.9171 -17.9171 -17.9138 -17.9138 -17.8637 -17.8637 -17.8331 -17.8331 -17.8153 -17.8153 -17.8121 -17.8121 -17.6658 -17.6658 -17.6656 -17.6656 0.1384 0.1384 1.5349 1.5349 1.5363 1.5363 2.3403 2.3403 2.3423 2.3423 2.4223 2.4223 5.5179 5.5179 6.1065 6.1065 6.7264 6.7264 6.7720 6.7720 7.0039 7.0039 7.2605 7.2605 7.3344 7.3344 7.4086 7.4086 7.4326 7.4326 8.1964 8.1964 8.2717 8.2717 8.5774 8.5774 8.7212 8.7212 8.7337 8.7337 8.8574 8.8574 9.0466 9.0466 9.1137 9.1137 9.3159 9.3159 9.6626 9.6626 9.6776 9.6776 9.6936 9.6936 9.7332 9.7332 9.7389 9.7389 10.3027 10.3027 10.3065 10.3065 10.4642 10.4642 10.9366 10.9366 11.0827 11.0827 11.0949 11.0949 11.2987 11.2987 11.3401 11.3401 11.3506 11.3506 11.6220 11.6220 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2694 ( 13225 PWs) bands (ev): -39.5039 -39.5039 -39.4904 -39.4904 -39.4904 -39.4904 -39.4902 -39.4902 -39.4848 -39.4848 -39.4848 -39.4848 -39.3942 -39.3942 -39.3919 -39.3919 -39.3387 -39.3387 -39.3385 -39.3385 -18.4910 -18.4910 -18.4866 -18.4866 -18.4801 -18.4801 -18.4800 -18.4800 -18.4791 -18.4791 -18.4584 -18.4584 -18.4535 -18.4535 -18.4513 -18.4513 -18.3607 -18.3607 -18.3154 -18.3154 -18.0214 -18.0214 -18.0138 -18.0138 -18.0036 -18.0036 -17.9947 -17.9947 -17.9876 -17.9876 -17.9818 -17.9818 -17.9689 -17.9689 -17.9578 -17.9578 -17.9469 -17.9469 -17.9420 -17.9420 -17.9395 -17.9395 -17.9244 -17.9244 -17.9197 -17.9197 -17.9146 -17.9146 -17.8604 -17.8604 -17.8331 -17.8331 -17.8209 -17.8209 -17.8163 -17.8163 -17.7095 -17.7095 -17.7080 -17.7080 0.2948 0.2948 1.6217 1.6217 1.6228 1.6228 2.0827 2.0827 2.2893 2.2893 2.2910 2.2910 5.7088 5.7088 6.3721 6.3721 6.3981 6.3981 6.5195 6.5195 7.0517 7.0517 7.1021 7.1021 7.1679 7.1679 7.9383 7.9383 7.9596 7.9596 7.9910 7.9910 8.1923 8.1923 8.2643 8.2643 8.7878 8.7878 8.8344 8.8344 8.8540 8.8540 8.9820 8.9820 9.0547 9.0547 9.1909 9.1909 9.4690 9.4690 9.7613 9.7613 9.7814 9.7814 9.7875 9.7875 10.1783 10.1783 10.2291 10.2291 10.2300 10.2300 10.6022 10.6022 10.7174 10.7174 11.0643 11.0643 11.1523 11.1523 11.1528 11.1528 11.3004 11.3004 11.3104 11.3104 11.7478 11.7478 11.7499 11.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5388 ( 13226 PWs) bands (ev): -39.4995 -39.4995 -39.4943 -39.4943 -39.4887 -39.4887 -39.4887 -39.4887 -39.4866 -39.4866 -39.4865 -39.4865 -39.3770 -39.3770 -39.3757 -39.3757 -39.3558 -39.3558 -39.3554 -39.3554 -18.4858 -18.4858 -18.4826 -18.4826 -18.4795 -18.4795 -18.4730 -18.4730 -18.4717 -18.4717 -18.4600 -18.4600 -18.4111 -18.4111 -18.3916 -18.3916 -18.3717 -18.3717 -18.3392 -18.3392 -18.0106 -18.0106 -18.0002 -18.0002 -17.9998 -17.9998 -17.9966 -17.9966 -17.9939 -17.9939 -17.9775 -17.9775 -17.9542 -17.9542 -17.9447 -17.9447 -17.9413 -17.9413 -17.9374 -17.9374 -17.9304 -17.9304 -17.9287 -17.9287 -17.9064 -17.9064 -17.8872 -17.8872 -17.8505 -17.8505 -17.8361 -17.8361 -17.8304 -17.8304 -17.8249 -17.8249 -17.8119 -17.8119 -17.8053 -17.8053 0.7397 0.7397 1.3941 1.3941 1.8487 1.8487 1.8492 1.8492 2.1137 2.1137 2.1144 2.1144 6.2461 6.2461 6.2481 6.2481 6.2716 6.2716 6.5683 6.5683 6.6006 6.6006 7.0397 7.0397 7.4128 7.4128 7.6029 7.6029 8.2814 8.2814 8.3419 8.3419 8.3539 8.3539 8.3796 8.3796 8.3929 8.3929 8.5472 8.5472 9.0164 9.0164 9.0262 9.0262 9.0291 9.0291 9.0527 9.0527 9.4859 9.4859 9.6441 9.6441 9.8941 9.8941 9.9008 9.9008 10.0476 10.0476 10.0515 10.0515 10.7515 10.7515 10.8517 10.8517 10.8598 10.8598 11.1539 11.1539 11.1640 11.1640 11.1730 11.1731 11.2061 11.2061 11.2154 11.2154 12.0459 12.0459 12.0471 12.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9990 0.9990 0.0204 0.0204 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 13277 PWs) bands (ev): -39.5044 -39.5044 -39.4921 -39.4921 -39.4911 -39.4911 -39.4886 -39.4886 -39.4846 -39.4846 -39.4841 -39.4841 -39.4003 -39.4003 -39.3983 -39.3983 -39.3322 -39.3322 -39.3319 -39.3319 -18.5081 -18.5081 -18.5056 -18.5056 -18.4840 -18.4840 -18.4835 -18.4835 -18.4788 -18.4788 -18.4750 -18.4750 -18.4638 -18.4638 -18.4393 -18.4393 -18.3542 -18.3542 -18.3161 -18.3161 -18.0282 -18.0282 -18.0179 -18.0179 -18.0074 -18.0074 -17.9982 -17.9982 -17.9918 -17.9918 -17.9785 -17.9785 -17.9733 -17.9733 -17.9630 -17.9630 -17.9518 -17.9518 -17.9480 -17.9480 -17.9323 -17.9323 -17.9233 -17.9233 -17.9191 -17.9191 -17.9100 -17.9100 -17.8598 -17.8598 -17.8423 -17.8423 -17.8158 -17.8158 -17.8135 -17.8135 -17.6660 -17.6660 -17.6656 -17.6656 0.3006 0.3006 1.3027 1.3027 1.4628 1.4628 2.2717 2.2717 2.3636 2.3636 2.5033 2.5033 5.7186 5.7186 6.2026 6.2026 6.4837 6.4837 6.8391 6.8391 7.1158 7.1158 7.4087 7.4087 7.4668 7.4668 7.4846 7.4846 7.6436 7.6436 7.9880 7.9880 8.1702 8.1702 8.3262 8.3262 8.4409 8.4409 8.7163 8.7163 8.7585 8.7585 8.8487 8.8487 8.9509 8.9509 9.3051 9.3051 9.7043 9.7043 9.8067 9.8067 9.8141 9.8141 9.9413 9.9413 10.0134 10.0134 10.1265 10.1265 10.3845 10.3845 10.4039 10.4039 10.9836 10.9836 11.0951 11.0951 11.1990 11.1990 11.2295 11.2295 11.4078 11.4078 11.4323 11.4323 11.6478 11.6479 11.6909 11.6910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.2038 0.2038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2694 ( 13252 PWs) bands (ev): -39.5029 -39.5029 -39.4913 -39.4913 -39.4904 -39.4904 -39.4901 -39.4901 -39.4852 -39.4852 -39.4849 -39.4849 -39.3938 -39.3938 -39.3921 -39.3921 -39.3386 -39.3386 -39.3385 -39.3385 -18.4932 -18.4932 -18.4902 -18.4902 -18.4824 -18.4824 -18.4782 -18.4782 -18.4734 -18.4734 -18.4621 -18.4621 -18.4565 -18.4565 -18.4424 -18.4424 -18.3558 -18.3558 -18.3216 -18.3216 -18.0255 -18.0255 -18.0177 -18.0177 -17.9989 -17.9989 -17.9965 -17.9965 -17.9860 -17.9860 -17.9782 -17.9782 -17.9693 -17.9693 -17.9594 -17.9594 -17.9491 -17.9491 -17.9472 -17.9472 -17.9342 -17.9342 -17.9260 -17.9260 -17.9164 -17.9164 -17.9084 -17.9084 -17.8564 -17.8564 -17.8409 -17.8409 -17.8212 -17.8212 -17.8170 -17.8170 -17.7094 -17.7094 -17.7080 -17.7080 0.4523 0.4523 1.4071 1.4071 1.5474 1.5474 2.1576 2.1576 2.2233 2.2233 2.3134 2.3134 5.8285 5.8285 6.2710 6.2710 6.3502 6.3502 6.4827 6.4827 7.1768 7.1768 7.4167 7.4167 7.5575 7.5575 7.7967 7.7967 7.8710 7.8710 8.0423 8.0423 8.1464 8.1464 8.2106 8.2106 8.3566 8.3566 8.6463 8.6463 8.8669 8.8669 8.9108 8.9108 8.9995 8.9995 9.1287 9.1287 9.6572 9.6572 9.6882 9.6882 9.8379 9.8379 9.9864 9.9864 10.2688 10.2688 10.3075 10.3075 10.4043 10.4043 10.5766 10.5766 10.9604 10.9604 10.9736 10.9736 11.0960 11.0960 11.2663 11.2663 11.2774 11.2774 11.4890 11.4890 11.5200 11.5200 11.7654 11.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6520 0.6520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5388 ( 13249 PWs) bands (ev): -39.4988 -39.4988 -39.4939 -39.4939 -39.4892 -39.4892 -39.4888 -39.4888 -39.4868 -39.4868 -39.4868 -39.4868 -39.3769 -39.3769 -39.3759 -39.3759 -39.3557 -39.3557 -39.3554 -39.3554 -18.4867 -18.4867 -18.4836 -18.4836 -18.4805 -18.4805 -18.4748 -18.4748 -18.4685 -18.4685 -18.4542 -18.4542 -18.4096 -18.4096 -18.3951 -18.3951 -18.3686 -18.3686 -18.3440 -18.3440 -18.0147 -18.0147 -18.0096 -18.0096 -17.9951 -17.9951 -17.9901 -17.9901 -17.9824 -17.9824 -17.9755 -17.9755 -17.9614 -17.9614 -17.9540 -17.9540 -17.9443 -17.9443 -17.9399 -17.9399 -17.9343 -17.9343 -17.9259 -17.9259 -17.9008 -17.9008 -17.8837 -17.8837 -17.8470 -17.8470 -17.8392 -17.8392 -17.8322 -17.8322 -17.8258 -17.8258 -17.8090 -17.8090 -17.8044 -17.8044 0.8821 0.8821 1.4984 1.4984 1.6867 1.6867 1.7973 1.7973 2.0390 2.0390 2.0524 2.0524 6.0209 6.0209 6.1660 6.1660 6.2748 6.2748 6.4908 6.4908 7.1506 7.1506 7.2342 7.2342 7.4606 7.4606 7.7985 7.7985 7.9065 7.9065 8.1190 8.1190 8.2957 8.2957 8.3387 8.3387 8.5469 8.5469 8.6555 8.6555 8.9006 8.9006 8.9380 8.9380 9.1075 9.1075 9.1257 9.1257 9.6093 9.6093 9.6940 9.6940 9.9871 9.9871 10.0493 10.0493 10.1737 10.1738 10.2027 10.2027 10.8746 10.8746 10.9145 10.9145 10.9294 10.9294 10.9557 10.9557 11.1071 11.1071 11.1789 11.1789 11.2666 11.2666 11.2849 11.2849 11.7196 11.7196 11.9185 11.9185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6386 0.6386 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 13264 PWs) bands (ev): -39.5030 -39.5030 -39.4934 -39.4934 -39.4911 -39.4911 -39.4886 -39.4886 -39.4850 -39.4850 -39.4841 -39.4841 -39.3996 -39.3996 -39.3987 -39.3987 -39.3321 -39.3321 -39.3320 -39.3320 -18.5107 -18.5107 -18.5042 -18.5042 -18.4880 -18.4880 -18.4807 -18.4807 -18.4803 -18.4803 -18.4770 -18.4770 -18.4638 -18.4638 -18.4319 -18.4319 -18.3439 -18.3439 -18.3274 -18.3274 -18.0353 -18.0353 -18.0208 -18.0208 -18.0031 -18.0031 -17.9998 -17.9998 -17.9854 -17.9854 -17.9843 -17.9843 -17.9682 -17.9682 -17.9576 -17.9576 -17.9555 -17.9555 -17.9520 -17.9520 -17.9290 -17.9290 -17.9260 -17.9260 -17.9082 -17.9082 -17.9060 -17.9060 -17.8592 -17.8592 -17.8523 -17.8523 -17.8162 -17.8162 -17.8152 -17.8152 -17.6662 -17.6662 -17.6655 -17.6655 0.6228 0.6228 0.9098 0.9098 1.4021 1.4021 2.2101 2.2101 2.3635 2.3635 2.5961 2.5961 5.8409 5.8409 6.3750 6.3750 6.7879 6.7879 6.8636 6.8636 6.9510 6.9510 7.1828 7.1828 7.4441 7.4441 7.6488 7.6488 7.7206 7.7206 7.7862 7.7862 8.1674 8.1674 8.1778 8.1778 8.3545 8.3545 8.5889 8.5889 8.7420 8.7420 8.8732 8.8732 9.1498 9.1498 9.2676 9.2676 9.2838 9.2838 9.6142 9.6142 9.9601 9.9601 10.2309 10.2309 10.2664 10.2664 10.3172 10.3172 10.3958 10.3958 10.5631 10.5631 10.7254 10.7254 10.9602 10.9603 11.2221 11.2221 11.2451 11.2451 11.3753 11.3753 11.5526 11.5526 11.6754 11.6754 11.9998 11.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2694 ( 13268 PWs) bands (ev): -39.5016 -39.5016 -39.4924 -39.4924 -39.4905 -39.4905 -39.4900 -39.4900 -39.4855 -39.4855 -39.4849 -39.4849 -39.3933 -39.3933 -39.3925 -39.3925 -39.3386 -39.3386 -39.3385 -39.3385 -18.4962 -18.4962 -18.4895 -18.4895 -18.4837 -18.4837 -18.4796 -18.4796 -18.4676 -18.4676 -18.4640 -18.4640 -18.4602 -18.4602 -18.4360 -18.4360 -18.3469 -18.3469 -18.3319 -18.3319 -18.0316 -18.0316 -18.0168 -18.0168 -17.9996 -17.9996 -17.9911 -17.9911 -17.9853 -17.9853 -17.9777 -17.9777 -17.9694 -17.9694 -17.9596 -17.9596 -17.9550 -17.9550 -17.9499 -17.9499 -17.9338 -17.9338 -17.9253 -17.9253 -17.9116 -17.9116 -17.8990 -17.8990 -17.8561 -17.8561 -17.8482 -17.8482 -17.8217 -17.8217 -17.8177 -17.8177 -17.7093 -17.7093 -17.7080 -17.7080 0.7664 0.7664 1.0330 1.0330 1.4880 1.4880 2.1644 2.1644 2.2203 2.2203 2.3333 2.3333 5.8103 5.8103 6.3175 6.3175 6.4882 6.4882 6.6566 6.6566 7.1342 7.1342 7.2347 7.2347 7.7222 7.7222 7.9177 7.9177 7.9558 7.9558 7.9901 7.9901 8.1538 8.1538 8.1830 8.1830 8.2033 8.2033 8.3974 8.3974 8.8239 8.8239 8.9735 8.9735 8.9872 8.9872 9.0415 9.0415 9.5570 9.5570 9.7684 9.7684 9.9111 9.9111 10.3350 10.3350 10.3402 10.3402 10.5003 10.5003 10.5052 10.5052 10.5460 10.5460 10.7944 10.7944 10.9690 10.9690 11.0277 11.0277 11.2884 11.2884 11.3363 11.3363 11.4100 11.4100 11.7598 11.7598 11.8319 11.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5388 ( 13250 PWs) bands (ev): -39.4980 -39.4980 -39.4936 -39.4936 -39.4899 -39.4899 -39.4889 -39.4889 -39.4871 -39.4871 -39.4869 -39.4869 -39.3766 -39.3766 -39.3761 -39.3761 -39.3556 -39.3556 -39.3555 -39.3555 -18.4875 -18.4875 -18.4834 -18.4834 -18.4826 -18.4826 -18.4750 -18.4750 -18.4656 -18.4656 -18.4494 -18.4494 -18.4063 -18.4063 -18.4003 -18.4003 -18.3627 -18.3627 -18.3518 -18.3518 -18.0199 -18.0199 -18.0107 -18.0107 -17.9901 -17.9901 -17.9814 -17.9814 -17.9782 -17.9782 -17.9731 -17.9731 -17.9682 -17.9682 -17.9579 -17.9579 -17.9512 -17.9512 -17.9431 -17.9431 -17.9410 -17.9410 -17.9226 -17.9226 -17.8982 -17.8982 -17.8769 -17.8769 -17.8481 -17.8481 -17.8396 -17.8396 -17.8329 -17.8329 -17.8261 -17.8261 -17.8069 -17.8069 -17.8040 -17.8040 1.1717 1.1717 1.3683 1.3683 1.6836 1.6836 1.7544 1.7544 1.8711 1.8711 1.9995 1.9995 5.8863 5.8863 6.1453 6.1453 6.5602 6.5602 6.5798 6.5798 6.8164 6.8164 7.1682 7.1682 7.8164 7.8164 7.9475 7.9475 7.9864 7.9864 8.1008 8.1008 8.1879 8.1879 8.2101 8.2101 8.6977 8.6977 8.7281 8.7281 8.7729 8.7729 8.8030 8.8030 9.1641 9.1641 9.1982 9.1982 9.7468 9.7468 9.8131 9.8131 10.0261 10.0261 10.3069 10.3069 10.3596 10.3596 10.4531 10.4531 10.5403 10.5403 10.6772 10.6772 10.9864 10.9864 11.0308 11.0308 11.2091 11.2091 11.3083 11.3083 11.3560 11.3560 11.3727 11.3727 11.4275 11.4275 11.6070 11.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0914 0.0914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 13273 PWs) bands (ev): -39.5030 -39.5030 -39.4928 -39.4928 -39.4917 -39.4917 -39.4886 -39.4886 -39.4847 -39.4847 -39.4843 -39.4843 -39.3996 -39.3996 -39.3987 -39.3987 -39.3321 -39.3321 -39.3320 -39.3320 -18.5097 -18.5097 -18.5053 -18.5053 -18.4886 -18.4886 -18.4816 -18.4816 -18.4787 -18.4787 -18.4747 -18.4747 -18.4672 -18.4672 -18.4306 -18.4306 -18.3444 -18.3444 -18.3272 -18.3272 -18.0360 -18.0360 -18.0158 -18.0158 -18.0093 -18.0093 -18.0003 -18.0003 -17.9860 -17.9860 -17.9830 -17.9830 -17.9642 -17.9642 -17.9595 -17.9595 -17.9542 -17.9542 -17.9521 -17.9521 -17.9293 -17.9293 -17.9258 -17.9258 -17.9133 -17.9133 -17.9029 -17.9029 -17.8584 -17.8584 -17.8526 -17.8526 -17.8163 -17.8163 -17.8152 -17.8152 -17.6662 -17.6662 -17.6656 -17.6656 0.5833 0.5833 1.0208 1.0208 1.3218 1.3218 2.1466 2.1466 2.4778 2.4778 2.5528 2.5528 6.0938 6.0938 6.3308 6.3308 6.3826 6.3826 6.7727 6.7727 7.0636 7.0636 7.2141 7.2141 7.4603 7.4603 7.5983 7.5983 7.7472 7.7472 7.9463 7.9463 8.1943 8.1943 8.2847 8.2847 8.3936 8.3936 8.5171 8.5171 8.7205 8.7205 8.8126 8.8126 8.9820 8.9820 9.3539 9.3539 9.3979 9.3979 9.7542 9.7542 9.9018 9.9018 9.9979 9.9979 10.2322 10.2322 10.3857 10.3857 10.3991 10.3991 10.6688 10.6688 10.6736 10.6736 11.0271 11.0271 11.2334 11.2334 11.2624 11.2624 11.3094 11.3094 11.5640 11.5640 11.6379 11.6379 11.8801 11.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.4445 0.4445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2694 ( 13284 PWs) bands (ev): -39.5016 -39.5016 -39.4919 -39.4919 -39.4910 -39.4910 -39.4900 -39.4900 -39.4853 -39.4853 -39.4850 -39.4850 -39.3933 -39.3933 -39.3925 -39.3925 -39.3386 -39.3386 -39.3385 -39.3385 -18.4959 -18.4959 -18.4901 -18.4901 -18.4837 -18.4837 -18.4770 -18.4770 -18.4715 -18.4715 -18.4632 -18.4632 -18.4602 -18.4602 -18.4351 -18.4351 -18.3472 -18.3472 -18.3318 -18.3318 -18.0322 -18.0322 -18.0136 -18.0136 -18.0004 -18.0004 -17.9984 -17.9984 -17.9820 -17.9820 -17.9752 -17.9752 -17.9676 -17.9676 -17.9597 -17.9597 -17.9551 -17.9551 -17.9520 -17.9520 -17.9333 -17.9333 -17.9242 -17.9242 -17.9141 -17.9141 -17.8985 -17.8985 -17.8556 -17.8556 -17.8481 -17.8481 -17.8218 -17.8218 -17.8178 -17.8178 -17.7092 -17.7092 -17.7081 -17.7081 0.7263 0.7263 1.1440 1.1440 1.4125 1.4125 2.0870 2.0870 2.3049 2.3049 2.3285 2.3285 6.0969 6.0969 6.1195 6.1195 6.4283 6.4283 6.5026 6.5026 7.1476 7.1476 7.2657 7.2657 7.7480 7.7480 7.8222 7.8222 7.9064 7.9064 8.0303 8.0303 8.1369 8.1369 8.2583 8.2583 8.3719 8.3719 8.6011 8.6011 8.6315 8.6315 8.9043 8.9043 8.9226 8.9226 9.1513 9.1513 9.5675 9.5675 9.8074 9.8074 9.9847 9.9847 10.0227 10.0227 10.3572 10.3572 10.5193 10.5193 10.5293 10.5293 10.6817 10.6817 10.7370 10.7370 10.9171 10.9171 11.1232 11.1232 11.2340 11.2340 11.2547 11.2547 11.5014 11.5014 11.7257 11.7257 11.8096 11.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6786 0.6786 0.1150 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5388 ( 13256 PWs) bands (ev): -39.4980 -39.4980 -39.4936 -39.4936 -39.4896 -39.4896 -39.4891 -39.4891 -39.4870 -39.4870 -39.4870 -39.4870 -39.3766 -39.3766 -39.3761 -39.3761 -39.3556 -39.3556 -39.3555 -39.3555 -18.4876 -18.4876 -18.4837 -18.4837 -18.4815 -18.4815 -18.4763 -18.4763 -18.4656 -18.4656 -18.4489 -18.4489 -18.4065 -18.4065 -18.4001 -18.4001 -18.3629 -18.3629 -18.3517 -18.3517 -18.0202 -18.0202 -18.0106 -18.0106 -17.9884 -17.9884 -17.9832 -17.9832 -17.9775 -17.9775 -17.9749 -17.9749 -17.9653 -17.9653 -17.9593 -17.9593 -17.9486 -17.9486 -17.9443 -17.9443 -17.9427 -17.9427 -17.9227 -17.9227 -17.8980 -17.8980 -17.8771 -17.8771 -17.8473 -17.8473 -17.8392 -17.8392 -17.8333 -17.8333 -17.8265 -17.8265 -17.8067 -17.8067 -17.8041 -17.8041 1.1283 1.1283 1.4833 1.4833 1.6266 1.6266 1.7280 1.7280 1.9377 1.9377 1.9385 1.9385 6.0861 6.0861 6.1790 6.1790 6.3939 6.3939 6.4728 6.4728 6.7856 6.7856 7.1000 7.1000 7.7396 7.7396 7.9224 7.9224 8.0915 8.0915 8.2101 8.2101 8.2238 8.2238 8.3615 8.3615 8.5614 8.5614 8.7436 8.7436 8.7939 8.7939 8.9368 8.9368 8.9830 8.9830 9.2943 9.2943 9.7311 9.7311 9.7845 9.7845 10.0346 10.0346 10.1616 10.1616 10.3778 10.3778 10.3833 10.3833 10.6648 10.6648 10.7785 10.7785 10.9545 10.9545 11.0014 11.0014 11.0532 11.0532 11.1588 11.1588 11.2933 11.2933 11.3430 11.3430 11.5535 11.5535 11.8597 11.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0513 0.0513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9949 ev ! total energy = -1050.59154999 Ry Harris-Foulkes estimate = -1050.59154999 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -370.36119215 Ry hartree contribution = 223.14616659 Ry xc contribution = -215.48897469 Ry ewald contribution = -687.88650481 Ry smearing contrib. (-TS) = -0.00104493 Ry convergence has been achieved in 17 iterations Writing output data file Sc5Ge3.save init_run : 4.75s CPU 4.90s WALL ( 1 calls) electrons : 244.53s CPU 247.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.33s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 218.66s CPU 220.35s WALL ( 18 calls) sum_band : 22.94s CPU 23.76s WALL ( 18 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.16s CPU 0.16s WALL ( 18 calls) newd : 2.53s CPU 3.24s WALL ( 18 calls) mix_rho : 0.15s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.29s WALL ( 444 calls) cegterg : 212.17s CPU 213.76s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.93s CPU 2.89s WALL ( 216 calls) addusdens : 0.90s CPU 1.52s WALL ( 18 calls) Called by *egterg: h_psi : 108.18s CPU 109.63s WALL ( 1350 calls) s_psi : 13.13s CPU 13.03s WALL ( 1350 calls) g_psi : 0.15s CPU 0.16s WALL ( 1122 calls) cdiaghg : 71.33s CPU 71.46s WALL ( 1326 calls) cegterg:over : 9.30s CPU 9.32s WALL ( 1122 calls) cegterg:upda : 6.68s CPU 6.62s WALL ( 1122 calls) cegterg:last : 2.93s CPU 2.95s WALL ( 243 calls) cdiaghg:chol : 3.50s CPU 3.43s WALL ( 1326 calls) cdiaghg:inve : 2.78s CPU 2.82s WALL ( 1326 calls) cdiaghg:para : 5.62s CPU 5.64s WALL ( 2652 calls) Called by h_psi: h_psi:vloc : 86.63s CPU 87.98s WALL ( 1350 calls) h_psi:vnl : 21.38s CPU 21.43s WALL ( 1350 calls) add_vuspsi : 11.21s CPU 11.17s WALL ( 1350 calls) General routines calbec : 13.61s CPU 13.71s WALL ( 1566 calls) fft : 0.47s CPU 0.47s WALL ( 552 calls) ffts : 0.06s CPU 0.06s WALL ( 144 calls) fftw : 96.54s CPU 98.29s WALL ( 476060 calls) interpolate : 0.17s CPU 0.17s WALL ( 144 calls) Parallel routines fft_scatter : 58.44s CPU 59.86s WALL ( 476756 calls) PWSCF : 4m15.82s CPU 4m20.69s WALL This run was terminated on: 22:34:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=