Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 7:53 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 64 35 9 2474 973 141 Max 65 36 10 2479 1000 148 Sum 4675 2527 691 178383 70969 10349 bravais-lattice index = 14 lattice parameter (alat) = 14.4186 a.u. unit-cell volume = 1801.1926 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 14.418609 celldm(2)= 1.000000 celldm(3)= 0.693840 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 0.693840 ) 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 1.441254 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ta 13.00 180.94790 Ta( 1.00) B 3.00 10.81100 B( 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 ) ( 0.3469201 ) 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 0.2882509), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5765017), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2882509), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5765017), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2882509), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5765017), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2882509), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5765017), 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: 178383 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 70969 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 274, 192) NL pseudopotentials 0.94 Mb ( 137, 452) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2479) G-vector shells 0.01 Mb ( 1186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 274, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.65 Mb ( 452, 2, 192) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 159.98696, renormalised to 160.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 66.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.1 secs total energy = -1489.33357630 Ry Harris-Foulkes estimate = -1490.11471051 Ry estimated scf accuracy < 1.08696383 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 5.1 total cpu time spent up to now is 40.8 secs total energy = -1489.33793025 Ry Harris-Foulkes estimate = -1490.36809510 Ry estimated scf accuracy < 2.44697231 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 3.3 total cpu time spent up to now is 52.9 secs total energy = -1489.78685488 Ry Harris-Foulkes estimate = -1489.83748303 Ry estimated scf accuracy < 0.10188297 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 5.4 total cpu time spent up to now is 69.1 secs total energy = -1489.78549848 Ry Harris-Foulkes estimate = -1489.85333328 Ry estimated scf accuracy < 0.28360974 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 4.2 total cpu time spent up to now is 82.4 secs total energy = -1489.81870883 Ry Harris-Foulkes estimate = -1489.82090793 Ry estimated scf accuracy < 0.00624729 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 3.2 total cpu time spent up to now is 94.0 secs total energy = -1489.81980356 Ry Harris-Foulkes estimate = -1489.81988871 Ry estimated scf accuracy < 0.00019788 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.7 total cpu time spent up to now is 105.9 secs total energy = -1489.81986114 Ry Harris-Foulkes estimate = -1489.81986382 Ry estimated scf accuracy < 0.00000734 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.3 total cpu time spent up to now is 117.4 secs total energy = -1489.81986309 Ry Harris-Foulkes estimate = -1489.81986317 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.4 total cpu time spent up to now is 128.7 secs total energy = -1489.81986318 Ry Harris-Foulkes estimate = -1489.81986319 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.6 total cpu time spent up to now is 140.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -50.6122 -50.6122 -50.6054 -50.6054 -50.6054 -50.6054 -50.5991 -50.5991 -50.5991 -50.5991 -50.5978 -50.5978 -50.2958 -50.2958 -50.2945 -50.2945 -50.1663 -50.1663 -50.1661 -50.1661 -23.5412 -23.5412 -23.5382 -23.5382 -23.5376 -23.5376 -23.5149 -23.5149 -23.5129 -23.5129 -23.4990 -23.4990 -23.3330 -23.3330 -23.3314 -23.3314 -23.0747 -23.0747 -23.0578 -23.0578 -15.1512 -15.1512 -15.1375 -15.1375 -14.9946 -14.9946 -14.9893 -14.9893 -14.9726 -14.9726 -14.9348 -14.9348 -14.9064 -14.9064 -14.8923 -14.8923 -14.8640 -14.8640 -14.8515 -14.8515 -14.8384 -14.8384 -14.8371 -14.8371 -14.7952 -14.7952 -14.7689 -14.7689 -14.6242 -14.6242 -14.5434 -14.5434 -14.4334 -14.4334 -14.4188 -14.4188 -13.9366 -13.9366 -13.9285 -13.9285 4.7551 4.7551 7.1706 7.1706 7.1789 7.1789 7.6200 7.6200 7.6702 7.6702 8.1325 8.1325 9.0692 9.0692 10.3130 10.3130 11.0759 11.0759 11.3604 11.3604 11.3797 11.3797 11.5323 11.5323 12.1302 12.1302 12.2203 12.2203 12.9349 12.9349 13.0072 13.0072 13.0439 13.0439 13.0662 13.0662 13.0804 13.0804 13.1598 13.1598 13.7002 13.7002 13.7812 13.7812 14.0070 14.0070 14.0206 14.0206 14.0266 14.0266 14.3016 14.3016 14.5739 14.5739 14.7269 14.7269 15.0201 15.0201 15.0368 15.0368 15.1199 15.1199 15.1439 15.1439 15.2001 15.2001 15.3647 15.3647 15.6172 15.6172 16.0286 16.0286 16.2339 16.2339 16.7619 16.7619 17.2505 17.2505 17.5367 17.5367 18.1401 18.1401 18.8208 18.8208 18.8285 18.8285 18.9514 18.9514 19.0353 19.0353 19.1393 19.1393 19.1620 19.1620 19.2150 19.2150 19.2387 19.2387 19.7241 19.7241 19.8551 19.8551 19.8981 19.8981 19.9025 19.9025 20.0612 20.0612 20.0847 20.0847 20.2882 20.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4284 0.4284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 ( 8889 PWs) bands (ev): -50.6107 -50.6107 -50.6048 -50.6048 -50.6047 -50.6047 -50.5996 -50.5996 -50.5996 -50.5996 -50.5991 -50.5991 -50.2836 -50.2836 -50.2824 -50.2824 -50.1787 -50.1787 -50.1786 -50.1786 -23.5382 -23.5382 -23.5359 -23.5359 -23.5351 -23.5351 -23.5170 -23.5170 -23.5151 -23.5151 -23.5035 -23.5035 -23.3052 -23.3052 -23.3015 -23.3015 -23.0963 -23.0963 -23.0804 -23.0804 -15.0812 -15.0812 -15.0688 -15.0688 -14.9888 -14.9888 -14.9768 -14.9768 -14.9716 -14.9716 -14.9316 -14.9316 -14.9103 -14.9103 -14.8873 -14.8873 -14.8622 -14.8622 -14.8478 -14.8478 -14.8334 -14.8334 -14.8155 -14.8155 -14.7795 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20.3175 20.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5765 ( 8835 PWs) bands (ev): -50.6070 -50.6070 -50.6031 -50.6031 -50.6031 -50.6031 -50.6026 -50.6026 -50.6012 -50.6012 -50.6012 -50.6012 -50.2514 -50.2514 -50.2506 -50.2506 -50.2112 -50.2112 -50.2109 -50.2109 -23.5302 -23.5302 -23.5290 -23.5290 -23.5282 -23.5282 -23.5229 -23.5229 -23.5212 -23.5212 -23.5147 -23.5147 -23.2357 -23.2357 -23.2269 -23.2269 -23.1561 -23.1561 -23.1430 -23.1430 -14.9938 -14.9938 -14.9866 -14.9866 -14.9845 -14.9845 -14.9824 -14.9824 -14.9463 -14.9462 -14.9319 -14.9319 -14.8752 -14.8752 -14.8527 -14.8527 -14.8464 -14.8464 -14.8330 -14.8330 -14.8035 -14.8035 -14.7896 -14.7896 -14.7072 -14.7072 -14.6603 -14.6603 -14.5683 -14.5683 -14.5283 -14.5283 -14.4978 -14.4978 -14.4816 -14.4816 -14.3745 -14.3745 -14.3546 -14.3546 5.7322 5.7322 6.7372 6.7372 7.6283 7.6283 7.6312 7.6312 7.8446 7.8446 7.8694 7.8694 9.4592 9.4592 9.9372 9.9372 10.7307 10.7307 10.8592 10.8592 11.2104 11.2104 11.3863 11.3863 11.5331 11.5331 12.5152 12.5152 12.6646 12.6646 13.0381 13.0381 13.0482 13.0482 13.1705 13.1705 13.2284 13.2284 13.7091 13.7091 13.9394 13.9394 13.9697 13.9697 14.0116 14.0116 14.0190 14.0190 14.1726 14.1726 14.3808 14.3808 14.7736 14.7736 14.9172 14.9172 15.0412 15.0412 15.1631 15.1631 15.5657 15.5657 15.6703 15.6703 15.7882 15.7882 15.8554 15.8554 15.8730 15.8730 16.0500 16.0500 16.2561 16.2561 16.3746 16.3746 17.6968 17.6968 17.9885 17.9885 18.2700 18.2700 18.5278 18.5278 18.5981 18.5981 18.6131 18.6131 18.6648 18.6648 18.7305 18.7305 18.7746 18.7746 18.8815 18.8815 19.0240 19.0240 19.1221 19.1221 19.1327 19.1327 19.1856 19.1856 19.3330 19.3330 19.3762 19.3762 19.6273 19.6273 19.7082 19.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8864 PWs) bands (ev): -50.6115 -50.6115 -50.6058 -50.6058 -50.6054 -50.6054 -50.5992 -50.5992 -50.5990 -50.5990 -50.5978 -50.5978 -50.2957 -50.2957 -50.2946 -50.2946 -50.1662 -50.1662 -50.1661 -50.1661 -23.5412 -23.5412 -23.5395 -23.5395 -23.5384 -23.5384 -23.5169 -23.5169 -23.5128 -23.5128 -23.4938 -23.4938 -23.3326 -23.3326 -23.3314 -23.3314 -23.0727 -23.0727 -23.0600 -23.0600 -15.1507 -15.1507 -15.1391 -15.1391 -15.0337 -15.0337 -15.0016 -15.0016 -14.9501 -14.9501 -14.9159 -14.9159 -14.9009 -14.9009 -14.8816 -14.8816 -14.8666 -14.8666 -14.8502 -14.8502 -14.8383 -14.8383 -14.8193 -14.8193 -14.7998 -14.7998 -14.7692 -14.7692 -14.6154 -14.6154 -14.5623 -14.5623 -14.4334 -14.4334 -14.4229 -14.4229 -13.9362 -13.9362 -13.9299 -13.9299 5.0225 5.0225 6.7097 6.7097 7.0118 7.0118 7.4759 7.4759 7.7191 7.7191 8.2526 8.2526 9.0879 9.0879 10.4589 10.4589 11.0979 11.0979 11.4237 11.4237 11.5919 11.5919 11.7425 11.7425 12.3049 12.3049 12.3886 12.3886 12.5147 12.5147 12.5704 12.5704 12.6336 12.6336 13.0684 13.0684 13.3614 13.3614 13.6494 13.6494 13.8166 13.8166 13.9632 13.9632 14.0538 14.0538 14.2063 14.2063 14.5130 14.5130 14.5374 14.5374 14.6408 14.6408 14.6867 14.6867 14.7088 14.7088 14.8490 14.8490 14.8837 14.8837 15.0340 15.0340 15.1658 15.1658 15.3150 15.3150 15.3510 15.3510 15.8267 15.8267 16.2715 16.2715 16.9690 16.9690 17.3621 17.3621 17.4351 17.4351 18.0706 18.0706 18.4276 18.4276 18.4885 18.4885 18.5557 18.5557 18.6385 18.6385 18.8287 18.8287 19.0400 19.0400 19.1806 19.1806 19.4278 19.4278 19.6952 19.6952 19.7300 19.7300 19.7951 19.7951 20.0519 20.0519 20.1424 20.1424 20.1759 20.1759 20.5125 20.5125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 ( 8877 PWs) bands (ev): -50.6102 -50.6102 -50.6052 -50.6052 -50.6048 -50.6048 -50.5998 -50.5998 -50.5997 -50.5997 -50.5991 -50.5991 -50.2834 -50.2834 -50.2826 -50.2826 -50.1786 -50.1786 -50.1786 -50.1786 -23.5380 -23.5380 -23.5372 -23.5372 -23.5361 -23.5361 -23.5193 -23.5193 -23.5155 -23.5155 -23.4985 -23.4985 -23.3047 -23.3047 -23.3017 -23.3017 -23.0945 -23.0945 -23.0827 -23.0827 -15.0803 -15.0803 -15.0691 -15.0691 -15.0194 -15.0194 -14.9841 -14.9841 -14.9427 -14.9427 -14.9224 -14.9224 -14.9065 -14.9065 -14.8864 -14.8864 -14.8670 -14.8670 -14.8455 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19.7417 19.8979 19.8979 19.9937 19.9937 20.0639 20.0639 20.2298 20.2298 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 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-14.8458 -14.8421 -14.8421 -14.8124 -14.8124 -14.8025 -14.8025 -14.6994 -14.6994 -14.6619 -14.6619 -14.5591 -14.5591 -14.5318 -14.5318 -14.4989 -14.4989 -14.4810 -14.4810 -14.3700 -14.3700 -14.3554 -14.3554 5.9668 5.9668 6.9080 6.9080 7.3365 7.3365 7.5266 7.5266 7.7474 7.7474 7.7754 7.7754 9.1513 9.1513 9.6415 9.6415 10.6803 10.6803 10.8724 10.8724 11.4374 11.4374 11.6353 11.6353 12.3306 12.3306 12.5043 12.5043 12.7777 12.7777 12.9034 12.9034 13.1317 13.1317 13.3363 13.3363 13.4147 13.4147 13.6236 13.6236 13.8192 13.8192 13.8908 13.8908 13.9800 13.9800 14.0329 14.0329 14.1831 14.1831 14.3430 14.3430 14.8156 14.8156 14.9294 14.9294 15.1919 15.1919 15.3080 15.3080 15.4129 15.4129 15.5989 15.5989 15.6305 15.6305 15.7689 15.7689 15.9532 15.9532 16.2620 16.2620 16.4827 16.4827 16.5203 16.5203 17.3427 17.3427 17.4460 17.4460 17.9028 17.9028 18.0640 18.0640 18.1472 18.1472 18.2062 18.2062 18.3434 18.3434 18.5043 18.5043 18.7599 18.7599 18.8446 18.8446 19.0105 19.0105 19.1410 19.1410 19.2350 19.2350 19.3397 19.3397 19.4147 19.4147 19.7576 19.7576 19.8237 19.8237 19.8647 19.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8874 PWs) bands (ev): -50.6107 -50.6107 -50.6065 -50.6065 -50.6054 -50.6054 -50.5993 -50.5993 -50.5990 -50.5990 -50.5979 -50.5979 -50.2954 -50.2954 -50.2949 -50.2949 -50.1662 -50.1662 -50.1661 -50.1661 -23.5416 -23.5416 -23.5412 -23.5412 -23.5391 -23.5391 -23.5187 -23.5187 -23.5122 -23.5122 -23.4899 -23.4899 -23.3323 -23.3323 -23.3317 -23.3317 -23.0695 -23.0695 -23.0637 -23.0637 -15.1493 -15.1493 -15.1419 -15.1419 -15.0500 -15.0500 -15.0174 -15.0174 -14.9334 -14.9334 -14.9238 -14.9238 -14.8799 -14.8799 -14.8785 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19.6435 19.6435 19.8715 19.8715 19.9408 19.9408 19.9775 19.9775 20.1314 20.1314 20.1583 20.1583 20.1945 20.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1262 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2883 ( 8878 PWs) bands (ev): -50.6095 -50.6095 -50.6057 -50.6057 -50.6048 -50.6048 -50.5999 -50.5999 -50.5997 -50.5997 -50.5991 -50.5991 -50.2832 -50.2832 -50.2828 -50.2828 -50.1786 -50.1786 -50.1786 -50.1786 -23.5386 -23.5386 -23.5378 -23.5378 -23.5367 -23.5367 -23.5210 -23.5210 -23.5153 -23.5153 -23.4949 -23.4949 -23.3038 -23.3038 -23.3025 -23.3025 -23.0915 -23.0915 -23.0861 -23.0861 -15.0786 -15.0786 -15.0692 -15.0692 -15.0351 -15.0351 -14.9907 -14.9907 -14.9353 -14.9353 -14.9100 -14.9100 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19.0597 19.3269 19.3269 19.3777 19.3777 19.5529 19.5529 19.7172 19.7172 19.8073 19.8073 19.8601 19.8601 20.2590 20.2590 20.3276 20.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5765 ( 8896 PWs) bands (ev): -50.6063 -50.6063 -50.6038 -50.6038 -50.6033 -50.6033 -50.6023 -50.6023 -50.6015 -50.6015 -50.6014 -50.6014 -50.2511 -50.2511 -50.2509 -50.2509 -50.2112 -50.2112 -50.2111 -50.2111 -23.5335 -23.5335 -23.5317 -23.5317 -23.5269 -23.5269 -23.5246 -23.5246 -23.5222 -23.5222 -23.5079 -23.5079 -23.2330 -23.2330 -23.2303 -23.2303 -23.1520 -23.1520 -23.1478 -23.1478 -15.0172 -15.0172 -14.9863 -14.9863 -14.9458 -14.9458 -14.9390 -14.9390 -14.9287 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18.5385 18.5385 18.7983 18.7983 19.0338 19.0338 19.1810 19.1810 19.2261 19.2261 19.3712 19.3712 19.4514 19.4514 19.9407 19.9407 20.0782 20.0782 20.1320 20.1320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.4819 0.4819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8903 PWs) bands (ev): -50.6108 -50.6108 -50.6062 -50.6062 -50.6057 -50.6057 -50.5993 -50.5993 -50.5991 -50.5991 -50.5979 -50.5979 -50.2955 -50.2955 -50.2950 -50.2950 -50.1661 -50.1661 -50.1661 -50.1661 -23.5416 -23.5416 -23.5408 -23.5408 -23.5397 -23.5397 -23.5173 -23.5173 -23.5139 -23.5139 -23.4897 -23.4897 -23.3323 -23.3323 -23.3316 -23.3316 -23.0697 -23.0697 -23.0639 -23.0639 -15.1494 -15.1494 -15.1416 -15.1416 -15.0467 -15.0467 -15.0233 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18.6956 18.7792 18.7792 18.9432 18.9432 19.0728 19.0728 19.1711 19.1711 19.5083 19.5083 19.5481 19.5481 19.5890 19.5890 19.7861 19.7861 20.0396 20.0396 20.2420 20.2420 20.3123 20.3123 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 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-15.0344 -14.9949 -14.9949 -14.9346 -14.9346 -14.9071 -14.9071 -14.8982 -14.8982 -14.8858 -14.8858 -14.8726 -14.8726 -14.8514 -14.8514 -14.8277 -14.8277 -14.8079 -14.8079 -14.7930 -14.7930 -14.7586 -14.7586 -14.5945 -14.5945 -14.5675 -14.5675 -14.4542 -14.4542 -14.4417 -14.4417 -14.0606 -14.0606 -14.0565 -14.0565 5.7549 5.7549 6.5107 6.5107 6.6706 6.6706 7.3785 7.3785 7.9708 7.9708 8.0717 8.0717 9.0554 9.0554 10.2492 10.2492 10.7845 10.7845 11.2895 11.2895 11.3486 11.3486 11.9186 11.9186 12.1098 12.1098 12.7349 12.7349 12.8514 12.8514 12.9595 12.9595 13.1510 13.1510 13.2919 13.2919 13.3856 13.3856 13.5854 13.5854 13.7438 13.7438 13.8675 13.8675 14.0934 14.0934 14.1776 14.1776 14.3935 14.3935 14.4858 14.4858 14.5477 14.5477 14.6474 14.6474 14.9421 14.9421 14.9839 14.9839 15.1228 15.1228 15.2281 15.2281 15.3567 15.3567 15.5494 15.5494 15.6811 15.6811 15.8525 15.8525 16.4298 16.4298 16.7555 16.7555 17.1945 17.1945 17.3895 17.3895 17.6079 17.6079 17.8287 17.8287 17.9949 17.9949 18.3433 18.3433 18.4713 18.4713 18.5067 18.5067 18.8168 18.8168 19.0002 19.0002 19.2366 19.2366 19.4164 19.4164 19.5702 19.5702 19.5917 19.5917 19.7232 19.7232 19.8244 19.8244 19.9898 19.9898 20.1000 20.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5765 ( 8876 PWs) bands (ev): -50.6063 -50.6063 -50.6036 -50.6036 -50.6034 -50.6034 -50.6023 -50.6023 -50.6015 -50.6015 -50.6014 -50.6014 -50.2511 -50.2511 -50.2509 -50.2509 -50.2112 -50.2112 -50.2111 -50.2111 -23.5332 -23.5332 -23.5320 -23.5320 -23.5261 -23.5261 -23.5238 -23.5238 -23.5235 -23.5235 -23.5077 -23.5077 -23.2330 -23.2330 -23.2302 -23.2302 -23.1520 -23.1520 -23.1477 -23.1477 -15.0177 -15.0177 -14.9845 -14.9845 -14.9499 -14.9499 -14.9399 -14.9399 -14.9262 -14.9262 -14.9226 -14.9226 -14.9096 -14.9096 -14.8672 -14.8672 -14.8537 -14.8537 -14.8424 -14.8424 -14.8281 -14.8281 -14.8165 -14.8165 -14.6944 -14.6944 -14.6597 -14.6597 -14.5554 -14.5554 -14.5297 -14.5297 -14.5014 -14.5014 -14.4801 -14.4801 -14.3641 -14.3641 -14.3576 -14.3576 6.3978 6.3978 7.0458 7.0458 7.1115 7.1115 7.2372 7.2372 7.5654 7.5654 7.6714 7.6714 8.9782 8.9782 9.4136 9.4136 10.7359 10.7359 11.1145 11.1145 11.3383 11.3383 11.7878 11.7878 12.5083 12.5083 12.8988 12.8988 12.9846 12.9846 13.1947 13.1947 13.2589 13.2589 13.3448 13.3448 13.4343 13.4343 13.6624 13.6624 13.7502 13.7502 13.8304 13.8304 13.8808 13.8808 13.9486 13.9486 14.1870 14.1870 14.3604 14.3604 14.7632 14.7632 14.9092 14.9092 15.2379 15.2379 15.4469 15.4469 15.4983 15.4983 15.5678 15.5678 15.6042 15.6042 15.7522 15.7522 15.9848 15.9848 16.1111 16.1111 16.4759 16.4759 16.7312 16.7312 17.1961 17.1961 17.4008 17.4008 17.4852 17.4852 17.6754 17.6754 18.0021 18.0021 18.0310 18.0310 18.1625 18.1625 18.3935 18.3935 18.4843 18.4843 18.5227 18.5227 18.7881 18.7881 19.0714 19.0714 19.1812 19.1812 19.2615 19.2615 19.3423 19.3423 19.6143 19.6143 20.1599 20.1599 20.3651 20.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9705 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.5328 ev ! total energy = -1489.81986319 Ry Harris-Foulkes estimate = -1489.81986319 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.26960836 Ry hartree contribution = 180.62992400 Ry xc contribution = -455.70563346 Ry ewald contribution = -1015.47427797 Ry smearing contrib. (-TS) = -0.00026739 Ry convergence has been achieved in 10 iterations Writing output data file Ta5Ge3B.save init_run : 4.63s CPU 4.77s WALL ( 1 calls) electrons : 132.36s CPU 133.65s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 4.11s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 115.56s CPU 116.57s WALL ( 11 calls) sum_band : 15.32s CPU 15.53s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.38s CPU 1.43s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 276 calls) cegterg : 113.39s CPU 114.27s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.92s WALL ( 132 calls) addusdens : 0.50s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 65.26s CPU 66.04s WALL ( 602 calls) s_psi : 8.44s CPU 8.49s WALL ( 602 calls) g_psi : 0.05s CPU 0.07s WALL ( 458 calls) cdiaghg : 32.41s CPU 32.50s WALL ( 578 calls) cegterg:over : 4.46s CPU 4.49s WALL ( 458 calls) cegterg:upda : 2.81s CPU 2.77s WALL ( 458 calls) cegterg:last : 1.22s CPU 1.19s WALL ( 132 calls) cdiaghg:chol : 1.75s CPU 1.72s WALL ( 578 calls) cdiaghg:inve : 1.34s CPU 1.34s WALL ( 578 calls) cdiaghg:para : 2.51s CPU 2.65s WALL ( 1156 calls) Called by h_psi: h_psi:vloc : 51.58s CPU 52.40s WALL ( 602 calls) h_psi:vnl : 13.55s CPU 13.53s WALL ( 602 calls) add_vuspsi : 6.99s CPU 7.01s WALL ( 602 calls) General routines calbec : 8.94s CPU 8.92s WALL ( 734 calls) fft : 0.19s CPU 0.19s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 58.96s CPU 60.02s WALL ( 325708 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 36.21s CPU 36.92s WALL ( 326131 calls) PWSCF : 2m23.07s CPU 2m26.96s WALL This run was terminated on: 23:10:20 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=