Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 7:30 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 65 38 10 2541 1145 166 Max 66 39 11 2544 1167 171 Sum 4687 2773 769 183077 83157 12059 bravais-lattice index = 14 lattice parameter (alat) = 14.4866 a.u. unit-cell volume = 1850.1705 (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 = 48.0000 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)= 14.486639 celldm(2)= 1.000000 celldm(3)= 0.702713 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 0.702713 ) 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 1.423056 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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) Nb 13.00 92.90640 Nb( 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 ) ( 0.3513566 ) 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 0.2846111), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5692222), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2846111), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5692222), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2846111), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5692222), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2846111), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5692222), 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: 183077 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 83157 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 304, 192) NL pseudopotentials 1.05 Mb ( 152, 452) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2543) G-vector shells 0.01 Mb ( 1234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 304, 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 159.98197, renormalised to 160.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 71.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 4.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -1264.14624768 Ry Harris-Foulkes estimate = -1264.71945358 Ry estimated scf accuracy < 0.79673010 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 4.8 total cpu time spent up to now is 54.3 secs total energy = -1263.77067393 Ry Harris-Foulkes estimate = -1265.11326397 Ry estimated scf accuracy < 4.10119148 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 5.3 total cpu time spent up to now is 76.3 secs total energy = -1264.28029827 Ry Harris-Foulkes estimate = -1264.69389442 Ry estimated scf accuracy < 1.92771584 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 91.9 secs total energy = -1264.49280114 Ry Harris-Foulkes estimate = -1264.52725797 Ry estimated scf accuracy < 0.12104695 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-05, avg # of iterations = 3.2 total cpu time spent up to now is 106.8 secs total energy = -1264.50906563 Ry Harris-Foulkes estimate = -1264.51004947 Ry estimated scf accuracy < 0.00210689 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 7.1 total cpu time spent up to now is 132.1 secs total energy = -1264.50976095 Ry Harris-Foulkes estimate = -1264.50994727 Ry estimated scf accuracy < 0.00035878 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 146.2 secs total energy = -1264.50984633 Ry Harris-Foulkes estimate = -1264.50985253 Ry estimated scf accuracy < 0.00001523 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 160.5 secs total energy = -1264.50985007 Ry Harris-Foulkes estimate = -1264.50985012 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.4 total cpu time spent up to now is 181.2 secs total energy = -1264.50985022 Ry Harris-Foulkes estimate = -1264.50985023 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.6 total cpu time spent up to now is 194.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10415 PWs) bands (ev): -38.7711 -38.7711 -38.7452 -38.7452 -38.7452 -38.7452 -38.7317 -38.7317 -38.7317 -38.7317 -38.7300 -38.7300 -38.5973 -38.5973 -38.5852 -38.5852 -38.3934 -38.3934 -38.3927 -38.3927 -16.3825 -16.3825 -16.3822 -16.3822 -16.3683 -16.3683 -16.3658 -16.3658 -16.3505 -16.3505 -16.3396 -16.3396 -16.3222 -16.3222 -16.3176 -16.3176 -16.0449 -16.0449 -15.9644 -15.9644 -14.4771 -14.4771 -14.4629 -14.4629 -14.3710 -14.3710 -14.3527 -14.3527 -14.3506 -14.3506 -14.2906 -14.2906 -14.2898 -14.2898 -14.2653 -14.2653 -14.2226 -14.2226 -14.2215 -14.2215 -14.2189 -14.2189 -14.2185 -14.2185 -14.1707 -14.1707 -14.1496 -14.1496 -14.0484 -14.0484 -13.9717 -13.9717 -13.9048 -13.9048 -13.8836 -13.8836 -13.4457 -13.4457 -13.4424 -13.4424 4.8182 4.8182 6.6645 6.6645 6.6663 6.6663 7.1849 7.1849 7.2019 7.2019 7.5481 7.5481 8.6483 8.6483 10.2974 10.2974 10.7215 10.7215 11.1334 11.1334 11.1517 11.1517 11.2578 11.2578 11.7347 11.7347 11.7366 11.7366 12.4039 12.4039 12.4265 12.4265 12.4362 12.4362 12.4437 12.4437 12.4950 12.4950 12.4954 12.4954 13.0433 13.0433 13.0740 13.0740 13.2800 13.2800 13.2884 13.2884 13.5417 13.5417 13.5710 13.5710 13.8769 13.8769 13.9139 13.9139 14.1265 14.1265 14.1332 14.1332 14.2414 14.2414 14.2485 14.2485 14.2812 14.2812 14.6280 14.6280 14.9777 14.9777 15.2507 15.2507 15.3143 15.3143 15.7709 15.7709 16.3195 16.3195 16.4194 16.4194 16.7354 16.7354 17.3666 17.3666 17.3704 17.3704 17.5890 17.5890 17.6701 17.6701 17.6722 17.6722 17.6872 17.6872 17.7156 17.7156 17.8803 17.8803 18.0952 18.0952 18.1227 18.1227 18.4871 18.4871 18.5337 18.5337 18.5888 18.5888 18.8368 18.8368 18.8825 18.8825 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 0.9380 0.9380 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2846 ( 10373 PWs) bands (ev): -38.7657 -38.7657 -38.7438 -38.7438 -38.7438 -38.7438 -38.7333 -38.7333 -38.7330 -38.7330 -38.7330 -38.7330 -38.5781 -38.5781 -38.5680 -38.5680 -38.4128 -38.4128 -38.4125 -38.4125 -16.3772 -16.3772 -16.3644 -16.3644 -16.3622 -16.3622 -16.3431 -16.3431 -16.3423 -16.3423 -16.3276 -16.3276 -16.3061 -16.3061 -16.2926 -16.2926 -16.0557 -16.0557 -15.9824 -15.9824 -14.4431 -14.4431 -14.4263 -14.4263 -14.3701 -14.3701 -14.3470 -14.3470 -14.3214 -14.3214 -14.2920 -14.2920 -14.2785 -14.2785 -14.2694 -14.2694 -14.2317 -14.2317 -14.2216 -14.2216 -14.2166 -14.2166 -14.1954 -14.1954 -14.1630 -14.1630 -14.1567 -14.1567 -14.0381 -14.0381 -13.9716 -13.9716 -13.9183 -13.9183 -13.9008 -13.9008 -13.5690 -13.5690 -13.5624 -13.5624 5.0418 5.0418 6.7796 6.7796 6.7814 6.7814 7.2424 7.2424 7.2461 7.2461 7.2612 7.2612 8.7251 8.7251 9.9275 9.9275 10.8788 10.8788 10.8833 10.8833 11.0009 11.0009 11.4578 11.4578 11.7138 11.7138 11.7141 11.7141 12.3610 12.3610 12.3986 12.3986 12.5439 12.5439 12.5542 12.5542 12.7256 12.7256 12.9339 12.9339 13.0724 13.0724 13.0831 13.0831 13.0999 13.0999 13.1273 13.1273 13.2030 13.2030 13.7939 13.7939 13.9263 13.9263 13.9584 13.9584 14.2570 14.2570 14.2605 14.2605 14.3477 14.3477 14.3603 14.3603 14.5646 14.5646 14.7528 14.7528 14.9913 14.9913 15.1575 15.1575 15.2419 15.2419 15.3128 15.3128 16.2951 16.2951 16.4100 16.4100 17.0856 17.0856 17.1084 17.1084 17.1705 17.1705 17.3774 17.3774 17.4427 17.4427 17.4940 17.4940 17.7257 17.7257 17.7585 17.7585 17.9226 17.9226 18.0755 18.0755 18.0891 18.0891 18.2667 18.2667 18.3323 18.3323 18.6031 18.6031 18.6303 18.6303 18.7219 18.7219 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 0.9890 0.9890 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5692 ( 10378 PWs) bands (ev): -38.7548 -38.7548 -38.7425 -38.7425 -38.7404 -38.7404 -38.7404 -38.7404 -38.7363 -38.7363 -38.7362 -38.7362 -38.5277 -38.5277 -38.5218 -38.5218 -38.4645 -38.4645 -38.4623 -38.4623 -16.3611 -16.3611 -16.3595 -16.3595 -16.3527 -16.3527 -16.3513 -16.3513 -16.3437 -16.3437 -16.3388 -16.3388 -16.1989 -16.1989 -16.1613 -16.1613 -16.1010 -16.1010 -16.0450 -16.0450 -14.3665 -14.3665 -14.3609 -14.3609 -14.3537 -14.3537 -14.3495 -14.3495 -14.3173 -14.3173 -14.2961 -14.2961 -14.2467 -14.2467 -14.2465 -14.2465 -14.2210 -14.2210 -14.2207 -14.2207 -14.1861 -14.1861 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18.0664 18.0664 18.1435 18.1435 18.1745 18.1745 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 ( 10394 PWs) bands (ev): -38.7668 -38.7668 -38.7480 -38.7480 -38.7452 -38.7452 -38.7332 -38.7332 -38.7315 -38.7315 -38.7302 -38.7302 -38.5953 -38.5953 -38.5863 -38.5863 -38.3935 -38.3935 -38.3927 -38.3927 -16.3893 -16.3893 -16.3864 -16.3864 -16.3697 -16.3697 -16.3603 -16.3603 -16.3558 -16.3558 -16.3436 -16.3436 -16.3246 -16.3246 -16.2978 -16.2978 -16.0353 -16.0353 -15.9752 -15.9752 -14.4769 -14.4769 -14.4659 -14.4659 -14.3997 -14.3997 -14.3722 -14.3722 -14.3147 -14.3147 -14.2925 -14.2925 -14.2707 -14.2707 -14.2572 -14.2572 -14.2359 -14.2359 -14.2239 -14.2239 -14.2082 -14.2082 -14.2000 -14.2000 -14.1759 -14.1759 -14.1525 -14.1525 -14.0391 -14.0391 -13.9905 -13.9905 -13.9050 -13.9050 -13.8894 -13.8894 -13.4459 -13.4459 -13.4431 -13.4431 5.0545 5.0545 6.3996 6.3996 6.5436 6.5436 7.0204 7.0204 7.2254 7.2254 7.6534 7.6534 8.6008 8.6008 10.3089 10.3089 10.6757 10.6757 11.1800 11.1800 11.2923 11.2923 11.4107 11.4107 11.8497 11.8497 12.0228 12.0228 12.0470 12.0470 12.0965 12.0965 12.1162 12.1162 12.4287 12.4287 12.7643 12.7643 13.0475 13.0475 13.1295 13.1295 13.2994 13.2994 13.3578 13.3578 13.4053 13.4053 13.7305 13.7305 13.8316 13.8316 13.8539 13.8539 13.9353 13.9353 13.9636 13.9636 14.0943 14.0943 14.2129 14.2129 14.2421 14.2421 14.3774 14.3774 14.4142 14.4142 14.4574 14.4574 14.9807 14.9807 15.4020 15.4020 16.0874 16.0874 16.2119 16.2119 16.2621 16.2621 16.7789 16.7789 17.1501 17.1501 17.1799 17.1799 17.2186 17.2186 17.3277 17.3277 17.3973 17.3973 17.5764 17.5764 17.7585 17.7585 18.0826 18.0826 18.1004 18.1004 18.1514 18.1514 18.3438 18.3438 18.4588 18.4588 18.5217 18.5217 18.8065 18.8065 18.9586 18.9586 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2846 ( 10369 PWs) bands (ev): -38.7625 -38.7625 -38.7462 -38.7462 -38.7439 -38.7439 -38.7341 -38.7341 -38.7333 -38.7333 -38.7329 -38.7329 -38.5767 -38.5767 -38.5691 -38.5691 -38.4126 -38.4126 -38.4125 -38.4125 -16.3774 -16.3774 -16.3718 -16.3718 -16.3675 -16.3675 -16.3490 -16.3490 -16.3367 -16.3367 -16.3158 -16.3158 -16.2998 -16.2998 -16.2960 -16.2960 -16.0472 -16.0472 -15.9924 -15.9924 -14.4419 -14.4419 -14.4296 -14.4296 -14.3841 -14.3841 -14.3541 -14.3541 -14.3064 -14.3064 -14.2875 -14.2875 -14.2726 -14.2726 -14.2628 -14.2628 -14.2409 -14.2409 -14.2221 -14.2221 -14.2119 -14.2119 -14.1916 -14.1916 -14.1655 -14.1655 -14.1557 -14.1557 -14.0274 -14.0274 -13.9855 -13.9855 -13.9185 -13.9185 -13.9034 -13.9034 -13.5685 -13.5685 -13.5632 -13.5632 5.2698 5.2698 6.5413 6.5413 6.6489 6.6489 7.1019 7.1019 7.2324 7.2324 7.4304 7.4304 8.6053 8.6053 9.8242 9.8242 10.8434 10.8434 10.8954 10.8954 11.2727 11.2727 11.3162 11.3162 11.9785 11.9785 12.1046 12.1046 12.1662 12.1662 12.2131 12.2131 12.5507 12.5507 12.5930 12.5930 12.8090 12.8090 12.8613 12.8613 13.0587 13.0587 13.1639 13.1639 13.1889 13.1889 13.4741 13.4741 13.6331 13.6331 13.7276 13.7276 13.8627 13.8627 13.9029 13.9029 14.1487 14.1487 14.1952 14.1952 14.4159 14.4159 14.4657 14.4657 14.5164 14.5164 14.6123 14.6123 14.8029 14.8029 15.1073 15.1073 15.2142 15.2142 15.5712 15.5712 16.1076 16.1076 16.3987 16.3987 16.6541 16.6541 16.9537 16.9537 17.0288 17.0288 17.1023 17.1023 17.2119 17.2119 17.4445 17.4445 17.4996 17.4996 17.7596 17.7596 17.9148 17.9148 17.9331 17.9331 18.1624 18.1624 18.2433 18.2433 18.3838 18.3838 18.4108 18.4108 18.5755 18.5755 18.7873 18.7873 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 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5692 ( 10384 PWs) bands (ev): -38.7525 -38.7525 -38.7419 -38.7419 -38.7416 -38.7416 -38.7408 -38.7408 -38.7370 -38.7370 -38.7369 -38.7369 -38.5270 -38.5270 -38.5225 -38.5225 -38.4642 -38.4642 -38.4625 -38.4625 -16.3663 -16.3663 -16.3605 -16.3605 -16.3564 -16.3564 -16.3502 -16.3502 -16.3443 -16.3443 -16.3257 -16.3257 -16.1947 -16.1947 -16.1669 -16.1669 -16.0948 -16.0948 -16.0530 -16.0530 -14.3796 -14.3796 -14.3637 -14.3637 -14.3397 -14.3397 -14.3325 -14.3325 -14.3036 -14.3036 -14.2928 -14.2928 -14.2728 -14.2728 -14.2393 -14.2393 -14.2301 -14.2301 -14.2251 -14.2251 -14.1980 -14.1980 -14.1870 -14.1870 -14.1233 -14.1233 -14.0800 -14.0800 -13.9956 -13.9956 -13.9763 -13.9763 -13.9484 -13.9484 -13.9344 -13.9344 -13.8532 -13.8532 -13.8390 -13.8390 5.8567 5.8567 6.6037 6.6037 6.8908 6.8908 7.0050 7.0050 7.1716 7.1716 7.2268 7.2268 8.7241 8.7241 9.1607 9.1607 10.6505 10.6505 10.8940 10.8940 11.2231 11.2231 11.4143 11.4143 12.0104 12.0104 12.1821 12.1821 12.3323 12.3323 12.4825 12.4825 12.6116 12.6116 12.6319 12.6319 12.7719 12.7719 12.9592 12.9592 13.0529 13.0529 13.1617 13.1617 13.2142 13.2142 13.3004 13.3004 13.3790 13.3790 13.5623 13.5623 14.0449 14.0449 14.0860 14.0860 14.3770 14.3770 14.4283 14.4283 14.5235 14.5235 14.6568 14.6568 14.7303 14.7303 14.9199 14.9199 15.0383 15.0383 15.2183 15.2183 15.4461 15.4461 15.5196 15.5196 16.2014 16.2014 16.2439 16.2439 16.7590 16.7590 16.8045 16.8045 16.9107 16.9107 16.9524 16.9524 17.0481 17.0481 17.1765 17.1765 17.4390 17.4390 17.4540 17.4540 17.6508 17.6508 17.7566 17.7566 17.8184 17.8184 17.8952 17.8952 17.9741 17.9741 18.3275 18.3275 18.3966 18.3966 18.4609 18.4609 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10376 PWs) bands (ev): -38.7595 -38.7595 -38.7546 -38.7546 -38.7453 -38.7453 -38.7347 -38.7347 -38.7312 -38.7312 -38.7303 -38.7303 -38.5927 -38.5927 -38.5884 -38.5884 -38.3930 -38.3930 -38.3928 -38.3928 -16.3946 -16.3946 -16.3889 -16.3889 -16.3724 -16.3724 -16.3590 -16.3590 -16.3554 -16.3554 -16.3483 -16.3483 -16.3219 -16.3219 -16.2857 -16.2857 -16.0191 -16.0191 -15.9928 -15.9928 -14.4743 -14.4743 -14.4727 -14.4727 -14.4095 -14.4095 -14.3852 -14.3852 -14.3004 -14.3004 -14.2957 -14.2957 -14.2520 -14.2520 -14.2499 -14.2499 -14.2410 -14.2410 -14.2316 -14.2316 -14.1975 -14.1975 -14.1864 -14.1864 -14.1654 -14.1654 -14.1637 -14.1637 -14.0232 -14.0232 -14.0205 -14.0205 -13.9036 -13.9036 -13.8971 -13.8971 -13.4459 -13.4459 -13.4440 -13.4440 5.6179 5.6179 5.7575 5.7575 6.4496 6.4496 6.9087 6.9087 7.2238 7.2238 7.7753 7.7753 8.5593 8.5593 10.3213 10.3213 10.8362 10.8362 10.9437 10.9437 11.3841 11.3841 11.5885 11.5885 11.6415 11.6415 11.6860 11.6860 12.2813 12.2813 12.4239 12.4239 12.4394 12.4394 12.5247 12.5247 13.0420 13.0420 13.1603 13.1603 13.1624 13.1624 13.3029 13.3029 13.3289 13.3289 13.4613 13.4613 13.5219 13.5219 13.6864 13.6864 13.8327 13.8327 13.9128 13.9128 14.0672 14.0672 14.1404 14.1404 14.1587 14.1587 14.1782 14.1782 14.1794 14.1794 14.5071 14.5071 14.6899 14.6899 14.7370 14.7370 15.6466 15.6466 15.9042 15.9042 16.0535 16.0535 16.4195 16.4195 16.4785 16.4785 16.8034 16.8034 16.8746 16.8746 16.9800 16.9800 17.3544 17.3544 17.5139 17.5139 17.6522 17.6522 17.7355 17.7355 17.8015 17.8015 18.1500 18.1500 18.3484 18.3484 18.4779 18.4779 18.5092 18.5092 18.6472 18.6472 18.6879 18.6879 18.7391 18.7391 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 0.0096 0.0096 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 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 0.2846 ( 10386 PWs) bands (ev): -38.7566 -38.7566 -38.7516 -38.7516 -38.7442 -38.7442 -38.7354 -38.7354 -38.7331 -38.7331 -38.7329 -38.7329 -38.5745 -38.5745 -38.5710 -38.5710 -38.4125 -38.4125 -38.4125 -38.4125 -16.3790 -16.3790 -16.3763 -16.3763 -16.3704 -16.3704 -16.3527 -16.3527 -16.3321 -16.3321 -16.3092 -16.3092 -16.3009 -16.3009 -16.2916 -16.2916 -16.0325 -16.0325 -16.0086 -16.0086 -14.4379 -14.4379 -14.4371 -14.4371 -14.3907 -14.3907 -14.3602 -14.3602 -14.2939 -14.2939 -14.2866 -14.2866 -14.2734 -14.2734 -14.2565 -14.2565 -14.2386 -14.2386 -14.2226 -14.2226 -14.2170 -14.2170 -14.1851 -14.1851 -14.1736 -14.1736 -14.1444 -14.1444 -14.0192 -14.0192 -14.0003 -14.0003 -13.9189 -13.9189 -13.9064 -13.9064 -13.5674 -13.5674 -13.5645 -13.5645 5.8150 5.8150 5.9363 5.9363 6.5561 6.5561 6.9993 6.9993 7.2139 7.2139 7.5919 7.5919 8.5190 8.5190 9.6917 9.6917 10.8673 10.8673 10.9093 10.9093 11.2842 11.2842 11.7156 11.7156 11.8203 11.8203 11.8749 11.8749 12.0669 12.0669 12.6109 12.6109 12.7176 12.7176 12.8203 12.8203 12.9230 12.9230 13.0519 13.0519 13.0909 13.0909 13.1333 13.1333 13.3014 13.3014 13.4665 13.4665 13.5663 13.5663 13.5847 13.5847 13.8997 13.8997 13.9930 13.9930 14.0785 14.0785 14.2378 14.2378 14.3243 14.3243 14.3731 14.3731 14.4432 14.4432 14.6528 14.6528 14.9243 14.9243 15.0584 15.0584 15.4485 15.4485 15.6158 15.6158 15.6787 15.6787 16.2200 16.2200 16.6357 16.6357 16.7980 16.7980 16.8517 16.8517 16.9399 16.9399 17.1258 17.1258 17.2244 17.2244 17.4675 17.4675 17.6040 17.6040 17.8041 17.8041 17.9034 17.9034 18.1219 18.1219 18.2243 18.2243 18.2640 18.2640 18.6253 18.6253 18.7106 18.7106 18.7536 18.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5692 ( 10394 PWs) bands (ev): -38.7489 -38.7489 -38.7449 -38.7449 -38.7413 -38.7413 -38.7400 -38.7400 -38.7382 -38.7382 -38.7377 -38.7377 -38.5257 -38.5257 -38.5237 -38.5237 -38.4637 -38.4637 -38.4630 -38.4630 -16.3686 -16.3686 -16.3628 -16.3628 -16.3597 -16.3597 -16.3498 -16.3498 -16.3414 -16.3414 -16.3174 -16.3174 -16.1875 -16.1875 -16.1756 -16.1756 -16.0840 -16.0840 -16.0657 -16.0657 -14.3870 -14.3870 -14.3645 -14.3645 -14.3219 -14.3219 -14.3121 -14.3121 -14.2991 -14.2991 -14.2956 -14.2956 -14.2771 -14.2771 -14.2548 -14.2548 -14.2362 -14.2362 -14.2267 -14.2267 -14.2118 -14.2118 -14.1993 -14.1993 -14.1173 -14.1173 -14.0759 -14.0759 -13.9931 -13.9931 -13.9709 -13.9709 -13.9519 -13.9519 -13.9325 -13.9325 -13.8468 -13.8468 -13.8405 -13.8405 6.3497 6.3497 6.3906 6.3906 6.7375 6.7375 7.0431 7.0431 7.0752 7.0752 7.1008 7.1008 8.5601 8.5601 8.9790 8.9790 10.5553 10.5553 10.7798 10.7798 11.4351 11.4351 11.7810 11.7810 12.1212 12.1212 12.2555 12.2555 12.4706 12.4706 12.5038 12.5038 12.7076 12.7076 12.7221 12.7221 12.7416 12.7416 12.9707 12.9707 13.0679 13.0679 13.1923 13.1923 13.2411 13.2411 13.3188 13.3188 13.4080 13.4080 13.6575 13.6575 14.0692 14.0692 14.1150 14.1150 14.3581 14.3581 14.4547 14.4547 14.5594 14.5594 14.5757 14.5757 14.7552 14.7552 15.0467 15.0467 15.1620 15.1620 15.3235 15.3235 15.3787 15.3787 15.6817 15.6817 15.7688 15.7688 16.1129 16.1129 16.2626 16.2626 16.3398 16.3398 16.6932 16.6932 16.7169 16.7169 16.8397 16.8397 17.1827 17.1827 17.2162 17.2162 17.3987 17.3987 17.5988 17.5988 17.7008 17.7008 17.7638 17.7638 18.0016 18.0016 18.1303 18.1303 18.3175 18.3175 18.6308 18.6308 18.6726 18.6726 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 0.9990 0.9990 0.7718 0.7718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10384 PWs) bands (ev): -38.7607 -38.7607 -38.7512 -38.7512 -38.7481 -38.7481 -38.7335 -38.7335 -38.7319 -38.7319 -38.7303 -38.7303 -38.5925 -38.5925 -38.5885 -38.5885 -38.3930 -38.3930 -38.3928 -38.3928 -16.3927 -16.3927 -16.3900 -16.3900 -16.3755 -16.3755 -16.3581 -16.3581 -16.3551 -16.3551 -16.3423 -16.3423 -16.3289 -16.3289 -16.2835 -16.2835 -16.0194 -16.0194 -15.9926 -15.9926 -14.4802 -14.4802 -14.4652 -14.4652 -14.4072 -14.4072 -14.3925 -14.3925 -14.2963 -14.2963 -14.2885 -14.2885 -14.2637 -14.2637 -14.2497 -14.2497 -14.2394 -14.2394 -14.2308 -14.2308 -14.1914 -14.1914 -14.1858 -14.1858 -14.1803 -14.1803 -14.1534 -14.1534 -14.0322 -14.0322 -14.0124 -14.0124 -13.9038 -13.9038 -13.8970 -13.8970 -13.4457 -13.4457 -13.4441 -13.4441 5.4835 5.4835 6.1091 6.1091 6.2434 6.2434 6.7653 6.7653 7.4225 7.4225 7.6765 7.6765 8.5982 8.5982 10.3212 10.3212 10.8405 10.8405 11.0227 11.0227 11.3870 11.3870 11.4937 11.4937 11.6809 11.6809 11.7974 11.7974 12.1023 12.1023 12.3873 12.3873 12.4450 12.4450 12.5867 12.5867 12.8120 12.8120 12.9353 12.9353 13.3123 13.3123 13.3448 13.3448 13.3863 13.3863 13.4190 13.4190 13.7396 13.7396 13.7942 13.7942 13.8730 13.8730 13.9803 13.9803 14.0131 14.0131 14.0437 14.0437 14.1098 14.1098 14.1783 14.1783 14.1868 14.1868 14.3587 14.3587 14.6384 14.6384 15.0164 15.0164 15.8138 15.8138 15.9386 15.9386 16.0379 16.0379 16.0858 16.0858 16.4631 16.4631 16.6791 16.6791 17.2720 17.2720 17.3616 17.3616 17.3779 17.3779 17.4365 17.4365 17.5833 17.5833 17.7068 17.7068 17.9507 17.9507 18.0436 18.0436 18.0903 18.0903 18.2881 18.2881 18.3190 18.3190 18.4851 18.4851 18.5418 18.5418 18.7010 18.7010 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2846 ( 10393 PWs) bands (ev): -38.7574 -38.7574 -38.7490 -38.7490 -38.7464 -38.7464 -38.7347 -38.7347 -38.7336 -38.7336 -38.7329 -38.7329 -38.5745 -38.5745 -38.5711 -38.5711 -38.4126 -38.4126 -38.4125 -38.4125 -16.3793 -16.3793 -16.3766 -16.3766 -16.3704 -16.3704 -16.3474 -16.3474 -16.3388 -16.3388 -16.3085 -16.3085 -16.3009 -16.3009 -16.2902 -16.2902 -16.0328 -16.0328 -16.0084 -16.0084 -14.4461 -14.4461 -14.4244 -14.4244 -14.3952 -14.3952 -14.3633 -14.3633 -14.2949 -14.2949 -14.2771 -14.2771 -14.2695 -14.2695 -14.2601 -14.2601 -14.2438 -14.2438 -14.2331 -14.2331 -14.2039 -14.2039 -14.1884 -14.1884 -14.1744 -14.1744 -14.1428 -14.1428 -14.0221 -14.0221 -13.9979 -13.9979 -13.9189 -13.9189 -13.9065 -13.9065 -13.5673 -13.5673 -13.5647 -13.5647 5.6820 5.6820 6.2740 6.2740 6.3842 6.3842 6.8380 6.8380 7.3974 7.3974 7.5150 7.5150 8.5415 8.5415 9.7034 9.7034 10.8406 10.8406 11.0853 11.0853 11.1533 11.1533 11.5865 11.5865 11.7334 11.7334 12.2114 12.2114 12.2249 12.2249 12.3437 12.3437 12.6965 12.6965 12.7100 12.7100 12.7454 12.7454 12.9541 12.9541 13.0500 13.0500 13.2421 13.2421 13.4486 13.4486 13.4678 13.4678 13.6697 13.6697 13.7569 13.7569 13.9001 13.9001 13.9337 13.9337 14.1293 14.1293 14.2047 14.2047 14.2505 14.2505 14.4059 14.4059 14.4520 14.4520 14.5939 14.5939 14.7979 14.7979 15.0010 15.0010 15.4659 15.4659 15.7648 15.7648 16.0938 16.0938 16.1944 16.1944 16.4398 16.4398 16.6869 16.6869 16.7293 16.7293 17.0286 17.0286 17.1526 17.1526 17.2101 17.2101 17.5274 17.5274 17.6587 17.6587 17.8441 17.8441 17.9558 17.9558 18.0230 18.0230 18.2667 18.2667 18.3156 18.3156 18.3644 18.3644 18.4449 18.4449 18.6246 18.6246 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5692 ( 10403 PWs) bands (ev): -38.7494 -38.7494 -38.7436 -38.7436 -38.7423 -38.7423 -38.7402 -38.7402 -38.7379 -38.7379 -38.7379 -38.7379 -38.5257 -38.5257 -38.5237 -38.5237 -38.4638 -38.4638 -38.4630 -38.4630 -16.3682 -16.3682 -16.3644 -16.3644 -16.3572 -16.3572 -16.3495 -16.3495 -16.3443 -16.3443 -16.3161 -16.3161 -16.1877 -16.1877 -16.1755 -16.1755 -16.0842 -16.0842 -16.0655 -16.0655 -14.3885 -14.3885 -14.3611 -14.3611 -14.3242 -14.3242 -14.3161 -14.3161 -14.2983 -14.2983 -14.2908 -14.2908 -14.2805 -14.2805 -14.2477 -14.2477 -14.2366 -14.2366 -14.2282 -14.2282 -14.2143 -14.2143 -14.2006 -14.2006 -14.1177 -14.1177 -14.0748 -14.0748 -13.9931 -13.9931 -13.9706 -13.9706 -13.9519 -13.9519 -13.9329 -13.9329 -13.8468 -13.8468 -13.8405 -13.8405 6.2125 6.2125 6.6865 6.6865 6.7021 6.7021 6.8513 6.8513 7.0724 7.0724 7.1718 7.1718 8.5463 8.5463 8.9662 8.9662 10.6836 10.6836 10.9970 10.9970 11.1073 11.1073 11.5209 11.5209 12.0751 12.0751 12.4724 12.4724 12.5232 12.5232 12.6610 12.6610 12.6889 12.6889 12.7406 12.7406 12.8500 12.8500 12.9900 12.9900 13.1133 13.1133 13.1315 13.1315 13.1916 13.1916 13.2404 13.2404 13.4423 13.4423 13.5201 13.5201 13.9978 13.9978 14.0980 14.0980 14.4278 14.4278 14.5679 14.5679 14.6207 14.6207 14.6354 14.6354 14.6776 14.6776 14.8389 14.8389 15.0463 15.0463 15.1463 15.1463 15.4624 15.4624 15.6404 15.6404 16.0691 16.0691 16.2810 16.2810 16.3253 16.3253 16.4722 16.4722 16.7649 16.7649 16.8529 16.8529 16.9019 16.9019 17.0290 17.0290 17.1756 17.1756 17.2017 17.2017 17.3729 17.3729 17.7084 17.7084 17.7718 17.7718 17.7957 17.7957 17.9391 17.9391 18.1316 18.1316 18.7535 18.7535 18.8669 18.8669 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 0.9961 0.9961 0.9078 0.9078 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.3564 ev ! total energy = -1264.50985023 Ry Harris-Foulkes estimate = -1264.50985023 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.15036217 Ry hartree contribution = 190.92847468 Ry xc contribution = -232.60287012 Ry ewald contribution = -1006.68483088 Ry smearing contrib. (-TS) = -0.00026174 Ry convergence has been achieved in 10 iterations Writing output data file Nb5Ge3B.save init_run : 7.31s CPU 7.49s WALL ( 1 calls) electrons : 183.09s CPU 184.55s WALL ( 1 calls) Called by init_run: wfcinit : 6.70s CPU 6.81s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 162.38s CPU 163.61s WALL ( 11 calls) sum_band : 19.19s CPU 19.35s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.09s WALL ( 11 calls) newd : 1.40s CPU 1.43s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 276 calls) cegterg : 159.82s CPU 161.01s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 132 calls) addusdens : 0.53s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 88.72s CPU 89.77s WALL ( 642 calls) s_psi : 9.08s CPU 9.15s WALL ( 642 calls) g_psi : 0.08s CPU 0.09s WALL ( 498 calls) cdiaghg : 52.86s CPU 53.03s WALL ( 618 calls) cegterg:over : 6.28s CPU 6.37s WALL ( 498 calls) cegterg:upda : 3.82s CPU 3.79s WALL ( 498 calls) cegterg:last : 1.51s CPU 1.56s WALL ( 132 calls) cdiaghg:chol : 2.33s CPU 2.36s WALL ( 618 calls) cdiaghg:inve : 2.02s CPU 2.04s WALL ( 618 calls) cdiaghg:para : 4.13s CPU 4.09s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 73.07s CPU 74.08s WALL ( 642 calls) h_psi:vnl : 15.58s CPU 15.56s WALL ( 642 calls) add_vuspsi : 7.61s CPU 7.61s WALL ( 642 calls) General routines calbec : 10.95s CPU 10.94s WALL ( 774 calls) fft : 0.26s CPU 0.27s WALL ( 335 calls) ffts : 0.08s CPU 0.08s WALL ( 88 calls) fftw : 83.56s CPU 84.66s WALL ( 336544 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 59.95s CPU 60.53s WALL ( 336967 calls) PWSCF : 3m19.36s CPU 3m23.21s WALL This run was terminated on: 23:10:53 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=