Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 2:27 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 55 54 14 1891 1840 260 Max 56 55 15 1894 1865 265 Sum 3985 3901 1069 136227 133215 18927 bravais-lattice index = 14 lattice parameter (alat) = 13.3415 a.u. unit-cell volume = 1377.8365 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 80.0000 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)= 13.341465 celldm(2)= 1.000000 celldm(3)= 0.669972 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 0.669972 ) 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 1.492600 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) B 3.00 10.81100 B( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 ) ( 0.3349858 ) 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 0.2985201), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5970402), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2985201), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5970402), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2985201), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5970402), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2985201), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5970402), 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: 136227 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 133215 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 464, 204) NL pseudopotentials 2.02 Mb ( 232, 572) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1894) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.78 Mb ( 464, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 3.56 Mb ( 572, 2, 204) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 169.98196, renormalised to 170.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs total energy = -1784.05118357 Ry Harris-Foulkes estimate = -1798.06993961 Ry estimated scf accuracy < 17.11655191 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 58.1 secs total energy = -1774.60416974 Ry Harris-Foulkes estimate = -1814.07573410 Ry estimated scf accuracy < 130.26679177 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 80.6 secs total energy = -1790.03287469 Ry Harris-Foulkes estimate = -1802.93021287 Ry estimated scf accuracy < 111.96385897 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 95.5 secs total energy = -1794.02908358 Ry Harris-Foulkes estimate = -1794.25802748 Ry estimated scf accuracy < 2.00849457 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 5.7 total cpu time spent up to now is 118.8 secs total energy = -1794.34698400 Ry Harris-Foulkes estimate = -1794.39562483 Ry estimated scf accuracy < 0.18696632 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.9 total cpu time spent up to now is 138.9 secs total energy = -1794.35335420 Ry Harris-Foulkes estimate = -1794.38016003 Ry estimated scf accuracy < 0.12561251 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 153.3 secs total energy = -1794.35768964 Ry Harris-Foulkes estimate = -1794.36218224 Ry estimated scf accuracy < 0.04406984 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 2.2 total cpu time spent up to now is 167.0 secs total energy = -1794.35806990 Ry Harris-Foulkes estimate = -1794.35958905 Ry estimated scf accuracy < 0.01122686 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-06, avg # of iterations = 5.5 total cpu time spent up to now is 187.8 secs total energy = -1794.35963074 Ry Harris-Foulkes estimate = -1794.35977572 Ry estimated scf accuracy < 0.00042890 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 3.8 total cpu time spent up to now is 206.7 secs total energy = -1794.35971397 Ry Harris-Foulkes estimate = -1794.35973433 Ry estimated scf accuracy < 0.00024059 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 219.4 secs total energy = -1794.35972315 Ry Harris-Foulkes estimate = -1794.35972501 Ry estimated scf accuracy < 0.00000616 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 5.8 total cpu time spent up to now is 246.7 secs total energy = -1794.35972471 Ry Harris-Foulkes estimate = -1794.35972855 Ry estimated scf accuracy < 0.00001359 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 264.4 secs total energy = -1794.35972618 Ry Harris-Foulkes estimate = -1794.35972630 Ry estimated scf accuracy < 0.00000086 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 2.6 total cpu time spent up to now is 278.9 secs total energy = -1794.35972623 Ry Harris-Foulkes estimate = -1794.35972624 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 4.2 total cpu time spent up to now is 299.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16615 PWs) bands (ev): -54.8103 -54.8103 -54.8075 -54.8075 -54.6593 -54.6593 -54.6583 -54.6583 -54.6451 -54.6451 -54.6451 -54.6451 -54.6451 -54.6451 -54.6396 -54.6396 -54.6396 -54.6396 -54.6364 -54.6364 -27.0473 -27.0473 -27.0459 -27.0459 -26.7893 -26.7893 -26.7636 -26.7636 -26.7586 -26.7586 -26.7585 -26.7585 -26.7577 -26.7577 -26.7403 -26.7403 -26.7361 -26.7361 -26.6697 -26.6697 -26.0877 -26.0877 -26.0861 -26.0861 -25.9138 -25.9138 -25.9043 -25.9043 -25.8237 -25.8237 -25.8195 -25.8195 -25.8039 -25.8039 -25.7871 -25.7871 -25.7764 -25.7764 -25.7638 -25.7638 -25.7587 -25.7587 -25.7531 -25.7531 -25.7513 -25.7513 -25.7421 -25.7421 -25.7413 -25.7413 -25.7334 -25.7334 -25.7090 -25.7090 -25.6955 -25.6955 -25.5399 -25.5399 -25.5379 -25.5379 4.3429 4.3429 7.1044 7.1044 7.1071 7.1071 7.7528 7.7528 7.8294 7.8294 7.8337 7.8337 8.8803 8.8803 10.0009 10.0009 10.6894 10.6894 11.0967 11.0967 11.5290 11.5290 11.5305 11.5305 12.0683 12.0683 12.0738 12.0738 12.2288 12.2288 12.4064 12.4064 12.4121 12.4121 12.5705 12.5705 12.5740 12.5740 12.8583 12.8583 13.0858 13.0858 13.0869 13.0869 13.1966 13.1966 13.2026 13.2026 13.5886 13.5886 13.6558 13.6558 13.8497 13.8497 13.8626 13.8626 14.1611 14.1611 14.2658 14.2658 14.2706 14.2706 14.4442 14.4442 14.4508 14.4508 14.7450 14.7450 14.8874 14.8874 14.9341 14.9341 14.9676 14.9676 15.8374 15.8374 15.9130 15.9130 15.9472 15.9472 16.2105 16.2105 16.5144 16.5144 16.5231 16.5231 16.5534 16.5534 16.5941 16.5941 16.7774 16.7774 16.7948 16.7948 16.8125 16.8125 17.0468 17.0468 17.0625 17.0625 17.2610 17.2610 17.2902 17.2902 17.3084 17.3084 17.4313 17.4313 17.6993 17.6993 17.7360 17.7360 17.8430 17.8430 17.8750 17.8750 18.0144 18.0144 18.3167 18.3167 18.9892 18.9892 19.0173 19.0173 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 1.0000 1.0000 0.0397 0.0397 0.0213 0.0213 0.0023 0.0023 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2985 ( 16603 PWs) bands (ev): -54.7957 -54.7957 -54.7927 -54.7927 -54.6736 -54.6736 -54.6736 -54.6736 -54.6441 -54.6441 -54.6431 -54.6431 -54.6431 -54.6431 -54.6395 -54.6395 -54.6395 -54.6395 -54.6375 -54.6375 -26.9964 -26.9964 -26.9954 -26.9954 -26.7937 -26.7937 -26.7672 -26.7672 -26.7579 -26.7579 -26.7574 -26.7574 -26.7551 -26.7551 -26.7424 -26.7424 -26.7384 -26.7384 -26.6793 -26.6793 -26.0641 -26.0641 -26.0612 -26.0612 -25.9045 -25.9045 -25.8920 -25.8920 -25.8270 -25.8270 -25.8165 -25.8165 -25.8041 -25.8041 -25.7940 -25.7940 -25.7855 -25.7855 -25.7646 -25.7646 -25.7637 -25.7637 -25.7568 -25.7568 -25.7477 -25.7477 -25.7477 -25.7477 -25.7341 -25.7341 -25.7304 -25.7304 -25.7160 -25.7160 -25.6981 -25.6981 -25.6111 -25.6111 -25.6058 -25.6058 4.6116 4.6116 7.2846 7.2846 7.2871 7.2871 7.9150 7.9150 7.9769 7.9769 7.9834 7.9834 7.9878 7.9878 10.1653 10.1653 10.2689 10.2689 10.7765 10.7765 10.7820 10.7820 11.5181 11.5181 11.6893 11.6893 11.6934 11.6934 12.5359 12.5359 12.5368 12.5368 12.8960 12.8960 12.8997 12.8997 13.0369 13.0369 13.0632 13.0632 13.0859 13.0859 13.1940 13.1940 13.1943 13.1943 13.2942 13.2942 13.2944 13.2944 13.8653 13.8653 13.9502 13.9502 13.9605 13.9605 14.3241 14.3241 14.3292 14.3292 14.3949 14.3949 14.4921 14.4921 14.4998 14.4998 14.9055 14.9055 14.9534 14.9534 14.9851 14.9851 15.0732 15.0732 15.2485 15.2485 15.9157 15.9157 15.9622 15.9622 16.3003 16.3003 16.3016 16.3016 16.4842 16.4842 16.4998 16.4998 16.5340 16.5340 16.5839 16.5839 16.7771 16.7771 16.7906 16.7906 17.1134 17.1134 17.1183 17.1183 17.2117 17.2117 17.2284 17.2284 17.2542 17.2542 17.4629 17.4629 17.4965 17.4965 17.6069 17.6069 17.7403 17.7403 17.7618 17.7618 17.9024 17.9024 18.0511 18.0511 18.6418 18.6418 18.6452 18.6452 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 1.0000 1.0000 1.0000 1.0000 0.2759 0.2759 0.1077 0.1077 0.0097 0.0097 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5970 ( 16622 PWs) bands (ev): -54.7589 -54.7589 -54.7585 -54.7585 -54.7120 -54.7120 -54.7093 -54.7093 -54.6426 -54.6426 -54.6426 -54.6426 -54.6423 -54.6423 -54.6423 -54.6423 -54.6407 -54.6407 -54.6374 -54.6374 -26.8893 -26.8893 -26.8874 -26.8874 -26.8172 -26.8172 -26.8022 -26.8022 -26.7540 -26.7540 -26.7516 -26.7516 -26.7481 -26.7481 -26.7448 -26.7448 -26.7397 -26.7397 -26.7075 -26.7075 -25.9775 -25.9775 -25.9710 -25.9710 -25.8813 -25.8813 -25.8657 -25.8657 -25.8443 -25.8443 -25.8343 -25.8343 -25.8237 -25.8237 -25.8202 -25.8202 -25.7961 -25.7961 -25.7947 -25.7947 -25.7915 -25.7915 -25.7507 -25.7507 -25.7486 -25.7486 -25.7472 -25.7472 -25.7440 -25.7440 -25.7351 -25.7351 -25.7280 -25.7280 -25.7192 -25.7192 -25.7123 -25.7123 -25.7067 -25.7067 5.3882 5.3882 6.5782 6.5782 7.7530 7.7530 7.7543 7.7543 8.1415 8.1415 8.1439 8.1439 8.3927 8.3927 9.1625 9.1625 10.2265 10.2265 10.2326 10.2326 10.7641 10.7641 10.7678 10.7678 10.9976 10.9976 12.0049 12.0049 12.6102 12.6102 12.6114 12.6114 12.6213 12.6213 12.7564 12.7564 12.7580 12.7580 13.4927 13.4927 13.6322 13.6322 13.6344 13.6344 13.7450 13.7450 13.7465 13.7465 13.7972 13.7972 13.8047 13.8047 14.0467 14.0467 14.0530 14.0530 14.2280 14.2280 14.2288 14.2288 14.6899 14.6899 14.7003 14.7003 14.8299 14.8299 14.8603 14.8603 14.8824 14.8824 14.9513 14.9513 15.0275 15.0275 15.2207 15.2207 16.0851 16.0851 16.1111 16.1111 16.3847 16.3847 16.4023 16.4023 16.4060 16.4060 16.4908 16.4908 16.5039 16.5039 16.6303 16.6303 16.6397 16.6397 16.7469 16.7469 16.7770 16.7770 16.8756 16.8756 16.8873 16.8873 16.8911 16.8911 16.8929 16.8929 17.2483 17.2483 17.2614 17.2614 17.2985 17.2985 17.5002 17.5002 17.5094 17.5094 17.7721 17.7721 17.7963 17.7963 18.2820 18.2820 18.3003 18.3003 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 0.9983 0.9983 0.9936 0.9936 0.9917 0.9917 0.1895 0.1895 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16635 PWs) bands (ev): -54.8104 -54.8104 -54.8082 -54.8082 -54.6601 -54.6601 -54.6585 -54.6585 -54.6491 -54.6491 -54.6454 -54.6454 -54.6446 -54.6446 -54.6386 -54.6386 -54.6376 -54.6376 -54.6374 -54.6374 -27.0472 -27.0472 -27.0461 -27.0461 -26.7904 -26.7904 -26.7764 -26.7764 -26.7652 -26.7652 -26.7593 -26.7593 -26.7439 -26.7439 -26.7358 -26.7358 -26.7256 -26.7256 -26.6778 -26.6778 -26.0876 -26.0876 -26.0863 -26.0863 -25.9160 -25.9160 -25.9082 -25.9082 -25.8263 -25.8263 -25.8108 -25.8108 -25.8057 -25.8057 -25.7828 -25.7828 -25.7742 -25.7742 -25.7624 -25.7624 -25.7576 -25.7576 -25.7520 -25.7520 -25.7486 -25.7486 -25.7430 -25.7430 -25.7389 -25.7389 -25.7339 -25.7339 -25.7131 -25.7131 -25.7042 -25.7042 -25.5400 -25.5400 -25.5382 -25.5382 4.5924 4.5924 6.3705 6.3705 6.8759 6.8759 7.2502 7.2502 8.1523 8.1523 8.7465 8.7465 8.9693 8.9693 10.3373 10.3373 10.7295 10.7295 11.1246 11.1246 11.1606 11.1606 11.5006 11.5006 11.9120 11.9120 12.0208 12.0208 12.1498 12.1498 12.3657 12.3657 12.4126 12.4126 12.4301 12.4301 12.7726 12.7726 13.0401 13.0401 13.1885 13.1885 13.2241 13.2241 13.2850 13.2850 13.3387 13.3387 13.7632 13.7632 13.8191 13.8191 13.8346 13.8346 13.9897 13.9897 14.0487 14.0487 14.1439 14.1439 14.1723 14.1723 14.3704 14.3704 14.4842 14.4842 14.5698 14.5698 14.5858 14.5858 14.8190 14.8190 15.1726 15.1726 15.8019 15.8019 15.8519 15.8519 15.9685 15.9685 16.2324 16.2324 16.4035 16.4035 16.4180 16.4180 16.4653 16.4653 16.5223 16.5223 16.6516 16.6516 16.7635 16.7635 16.8741 16.8741 17.1342 17.1342 17.1412 17.1412 17.2731 17.2731 17.3641 17.3641 17.3848 17.3848 17.4808 17.4808 17.6691 17.6691 17.7967 17.7967 17.8597 17.8597 17.8869 17.8869 18.0859 18.0859 18.2739 18.2739 18.4545 18.4545 18.4952 18.4952 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 1.0000 1.0000 0.9931 0.9931 0.9801 0.9801 0.6051 0.6051 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 16654 PWs) bands (ev): -54.7968 -54.7968 -54.7950 -54.7950 -54.6750 -54.6750 -54.6736 -54.6736 -54.6479 -54.6479 -54.6448 -54.6448 -54.6440 -54.6440 -54.6397 -54.6397 -54.6391 -54.6391 -54.6381 -54.6381 -26.9964 -26.9964 -26.9955 -26.9955 -26.7944 -26.7944 -26.7793 -26.7793 -26.7603 -26.7603 -26.7570 -26.7570 -26.7468 -26.7468 -26.7385 -26.7385 -26.7300 -26.7300 -26.6868 -26.6868 -26.0638 -26.0638 -26.0614 -26.0614 -25.9067 -25.9067 -25.8954 -25.8954 -25.8283 -25.8283 -25.8109 -25.8109 -25.8032 -25.8032 -25.7910 -25.7910 -25.7851 -25.7851 -25.7687 -25.7687 -25.7636 -25.7636 -25.7592 -25.7592 -25.7486 -25.7486 -25.7412 -25.7412 -25.7329 -25.7329 -25.7296 -25.7296 -25.7160 -25.7160 -25.7061 -25.7061 -25.6108 -25.6108 -25.6067 -25.6067 4.8566 4.8566 6.5937 6.5937 7.0697 7.0697 7.4351 7.4351 8.0546 8.0546 8.3225 8.3225 8.7415 8.7415 9.8852 9.8852 10.4754 10.4754 10.7176 10.7176 11.0844 11.0844 11.3303 11.3303 12.0176 12.0176 12.1337 12.1337 12.3149 12.3149 12.3736 12.3736 12.5484 12.5484 12.7663 12.7663 12.9361 12.9361 12.9616 12.9616 13.1730 13.1730 13.2285 13.2285 13.4722 13.4722 13.5088 13.5088 13.7229 13.7229 13.7958 13.7958 13.8617 13.8617 14.0162 14.0162 14.2067 14.2067 14.2129 14.2129 14.4304 14.4304 14.4683 14.4683 14.5659 14.5659 14.6190 14.6190 14.8471 14.8471 14.9548 14.9548 15.2052 15.2052 15.3684 15.3684 15.7818 15.7818 15.9722 15.9722 16.1712 16.1712 16.3278 16.3278 16.3640 16.3640 16.3913 16.3913 16.4442 16.4442 16.5927 16.5927 16.6879 16.6879 16.8741 16.8741 17.0467 17.0467 17.1417 17.1417 17.1906 17.1906 17.3021 17.3021 17.3084 17.3084 17.3849 17.3849 17.4499 17.4499 17.7013 17.7013 17.7212 17.7212 17.8956 17.8956 17.9683 17.9683 18.0432 18.0432 18.3528 18.3528 18.3892 18.3892 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9972 0.9972 0.8783 0.8783 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 0.0000 0.0000 k = 0.0000 0.2887 0.5970 ( 16644 PWs) bands (ev): -54.7601 -54.7601 -54.7569 -54.7569 -54.7122 -54.7122 -54.7115 -54.7115 -54.6447 -54.6447 -54.6433 -54.6433 -54.6418 -54.6418 -54.6417 -54.6417 -54.6407 -54.6407 -54.6386 -54.6386 -26.8894 -26.8894 -26.8875 -26.8875 -26.8165 -26.8165 -26.8048 -26.8048 -26.7521 -26.7521 -26.7504 -26.7504 -26.7451 -26.7451 -26.7422 -26.7422 -26.7411 -26.7411 -26.7132 -26.7132 -25.9765 -25.9765 -25.9721 -25.9721 -25.8811 -25.8811 -25.8650 -25.8650 -25.8468 -25.8468 -25.8317 -25.8317 -25.8247 -25.8247 -25.8188 -25.8188 -25.7948 -25.7948 -25.7926 -25.7926 -25.7894 -25.7894 -25.7692 -25.7692 -25.7585 -25.7585 -25.7536 -25.7536 -25.7346 -25.7346 -25.7273 -25.7273 -25.7222 -25.7222 -25.7178 -25.7178 -25.7098 -25.7098 -25.7073 -25.7073 5.6180 5.6180 6.7736 6.7736 7.2129 7.2129 7.5931 7.5931 7.8705 7.8705 7.9988 7.9988 8.5242 8.5242 8.9206 8.9206 10.2504 10.2504 10.5367 10.5367 10.9431 10.9431 11.3165 11.3165 11.6997 11.6997 12.0853 12.0853 12.3192 12.3192 12.3908 12.3908 12.6560 12.6560 12.8184 12.8184 13.0707 13.0707 13.1493 13.1493 13.3704 13.3704 13.5058 13.5058 13.5501 13.5501 13.6132 13.6132 13.7864 13.7864 13.8910 13.8910 14.0682 14.0682 14.1192 14.1192 14.3833 14.3833 14.4072 14.4072 14.6669 14.6669 14.6783 14.6783 14.7432 14.7432 14.8212 14.8212 15.0185 15.0185 15.0431 15.0431 15.2565 15.2565 15.3247 15.3247 15.8284 15.8284 15.8526 15.8526 16.2211 16.2211 16.2631 16.2631 16.3633 16.3633 16.3745 16.3745 16.3895 16.3895 16.4364 16.4364 16.5180 16.5180 16.6085 16.6085 16.7511 16.7511 16.8563 16.8563 16.9005 16.9005 16.9110 16.9110 16.9227 16.9227 17.1943 17.1943 17.3821 17.3821 17.4746 17.4746 17.5584 17.5584 17.6037 17.6037 18.0204 18.0204 18.0347 18.0347 18.2979 18.2979 18.3689 18.3689 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9992 0.9992 0.9975 0.9975 0.9276 0.9276 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16646 PWs) bands (ev): -54.8114 -54.8114 -54.8110 -54.8110 -54.6581 -54.6581 -54.6571 -54.6571 -54.6513 -54.6513 -54.6454 -54.6454 -54.6433 -54.6433 -54.6388 -54.6388 -54.6382 -54.6382 -54.6373 -54.6373 -27.0468 -27.0468 -27.0461 -27.0461 -26.7898 -26.7898 -26.7861 -26.7861 -26.7667 -26.7667 -26.7601 -26.7601 -26.7408 -26.7408 -26.7338 -26.7338 -26.7033 -26.7033 -26.6949 -26.6949 -26.0869 -26.0869 -26.0863 -26.0863 -25.9179 -25.9179 -25.9127 -25.9127 -25.8254 -25.8254 -25.8115 -25.8115 -25.8036 -25.8036 -25.7766 -25.7766 -25.7704 -25.7704 -25.7642 -25.7642 -25.7547 -25.7547 -25.7490 -25.7490 -25.7486 -25.7486 -25.7412 -25.7412 -25.7360 -25.7360 -25.7298 -25.7298 -25.7209 -25.7209 -25.7159 -25.7159 -25.5401 -25.5401 -25.5392 -25.5392 5.2398 5.2398 5.3864 5.3864 6.7284 6.7284 7.1272 7.1272 8.3469 8.3469 9.1697 9.1697 9.1981 9.1981 10.6061 10.6061 10.7618 10.7618 10.8217 10.8217 11.1695 11.1695 11.2313 11.2313 11.6616 11.6616 12.1777 12.1777 12.2895 12.2895 12.3906 12.3906 12.4522 12.4522 12.6882 12.6882 12.8738 12.8738 12.9513 12.9513 13.0249 13.0249 13.2568 13.2568 13.4823 13.4823 13.4877 13.4877 13.7232 13.7232 13.7361 13.7361 13.8914 13.8914 14.0040 14.0040 14.0776 14.0776 14.0840 14.0840 14.1583 14.1583 14.2205 14.2205 14.2221 14.2221 14.6716 14.6716 14.6979 14.6979 14.7128 14.7128 15.5306 15.5306 15.6927 15.6927 15.7357 15.7357 15.9622 15.9622 15.9963 15.9963 16.2662 16.2662 16.2744 16.2744 16.3395 16.3395 16.5354 16.5354 16.7327 16.7327 16.8594 16.8594 17.0289 17.0289 17.1223 17.1223 17.2212 17.2212 17.2933 17.2933 17.3273 17.3273 17.5488 17.5488 17.6358 17.6358 17.7168 17.7168 17.7557 17.7557 17.8104 17.8104 17.8456 17.8456 18.0683 18.0683 18.1260 18.1260 18.1409 18.1409 18.1653 18.1653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 16650 PWs) bands (ev): -54.7969 -54.7969 -54.7950 -54.7950 -54.6744 -54.6744 -54.6740 -54.6740 -54.6501 -54.6501 -54.6451 -54.6451 -54.6438 -54.6438 -54.6384 -54.6384 -54.6379 -54.6379 -54.6373 -54.6373 -26.9962 -26.9962 -26.9958 -26.9958 -26.7932 -26.7932 -26.7874 -26.7874 -26.7615 -26.7615 -26.7573 -26.7573 -26.7440 -26.7440 -26.7366 -26.7366 -26.7099 -26.7099 -26.7030 -26.7030 -26.0630 -26.0630 -26.0620 -26.0620 -25.9082 -25.9082 -25.8984 -25.8984 -25.8271 -25.8271 -25.8104 -25.8104 -25.8009 -25.8009 -25.7898 -25.7898 -25.7787 -25.7787 -25.7692 -25.7692 -25.7677 -25.7677 -25.7628 -25.7628 -25.7454 -25.7454 -25.7370 -25.7370 -25.7310 -25.7310 -25.7242 -25.7242 -25.7203 -25.7203 -25.7152 -25.7152 -25.6100 -25.6100 -25.6075 -25.6075 5.4849 5.4849 5.6426 5.6426 6.9292 6.9292 7.3204 7.3204 8.1387 8.1387 8.6498 8.6498 8.9935 8.9935 9.5429 9.5429 10.7361 10.7361 10.8592 10.8592 11.2065 11.2065 11.3733 11.3733 11.9653 11.9653 12.0430 12.0430 12.1853 12.1853 12.5752 12.5752 12.7738 12.7738 12.8044 12.8044 12.9260 12.9260 12.9405 12.9405 13.1922 13.1922 13.3724 13.3724 13.3828 13.3828 13.4329 13.4329 13.6233 13.6233 13.8130 13.8130 13.8755 13.8755 13.9825 13.9825 14.2054 14.2054 14.2660 14.2660 14.4015 14.4015 14.4420 14.4420 14.4680 14.4680 14.6028 14.6028 14.8614 14.8614 15.0219 15.0219 15.3791 15.3791 15.4237 15.4237 15.5033 15.5033 15.8788 15.8788 16.0937 16.0937 16.2889 16.2889 16.2996 16.2996 16.3488 16.3488 16.4844 16.4844 16.5760 16.5760 16.5881 16.5881 16.9139 16.9139 16.9606 16.9606 17.1568 17.1568 17.1867 17.1867 17.2504 17.2504 17.3323 17.3323 17.5356 17.5356 17.5877 17.5877 17.6749 17.6749 17.7230 17.7230 17.7953 17.7953 18.0935 18.0935 18.1132 18.1132 18.1230 18.1230 18.1405 18.1405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2730 0.2730 0.0004 0.0004 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 0.0000 0.0000 k = 0.0000-0.5774 0.5970 ( 16634 PWs) bands (ev): -54.7592 -54.7592 -54.7571 -54.7571 -54.7123 -54.7123 -54.7115 -54.7115 -54.6463 -54.6463 -54.6430 -54.6430 -54.6412 -54.6412 -54.6406 -54.6406 -54.6394 -54.6394 -54.6391 -54.6391 -26.8888 -26.8888 -26.8878 -26.8878 -26.8147 -26.8147 -26.8086 -26.8086 -26.7491 -26.7491 -26.7480 -26.7480 -26.7473 -26.7473 -26.7434 -26.7434 -26.7278 -26.7278 -26.7263 -26.7263 -25.9750 -25.9750 -25.9730 -25.9730 -25.8810 -25.8810 -25.8646 -25.8646 -25.8480 -25.8480 -25.8321 -25.8321 -25.8210 -25.8210 -25.8182 -25.8182 -25.7952 -25.7952 -25.7896 -25.7896 -25.7854 -25.7854 -25.7793 -25.7793 -25.7672 -25.7672 -25.7613 -25.7613 -25.7303 -25.7303 -25.7219 -25.7219 -25.7198 -25.7198 -25.7138 -25.7138 -25.7103 -25.7103 -25.7065 -25.7065 6.1843 6.1843 6.3780 6.3780 7.1830 7.1830 7.4780 7.4780 7.5095 7.5095 7.7805 7.7805 8.5048 8.5048 8.8364 8.8364 10.3716 10.3716 10.7137 10.7137 11.5902 11.5902 11.8801 11.8801 12.0540 12.0540 12.0771 12.0771 12.3226 12.3226 12.3266 12.3266 12.4452 12.4452 12.8191 12.8191 12.9732 12.9732 12.9869 12.9869 13.3036 13.3036 13.3238 13.3238 13.3354 13.3354 13.5228 13.5228 13.7071 13.7071 13.8749 13.8749 14.1492 14.1492 14.1683 14.1683 14.4364 14.4364 14.4950 14.4950 14.6152 14.6152 14.6781 14.6781 14.7717 14.7717 15.0599 15.0599 15.1341 15.1341 15.1872 15.1872 15.2598 15.2598 15.4831 15.4831 15.5416 15.5416 15.8389 15.8389 15.9105 15.9105 15.9692 15.9692 16.2144 16.2144 16.2423 16.2423 16.3493 16.3493 16.3638 16.3638 16.4811 16.4811 16.5561 16.5561 16.6402 16.6402 16.7535 16.7535 16.9191 16.9191 16.9288 16.9288 17.0518 17.0518 17.1205 17.1205 17.4329 17.4329 17.5139 17.5139 17.6646 17.6646 17.7549 17.7549 18.1587 18.1587 18.2278 18.2278 18.2712 18.2712 18.2816 18.2816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.3231 0.3231 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16643 PWs) bands (ev): -54.8108 -54.8108 -54.8099 -54.8099 -54.6586 -54.6586 -54.6581 -54.6581 -54.6502 -54.6502 -54.6457 -54.6457 -54.6435 -54.6435 -54.6385 -54.6385 -54.6381 -54.6381 -54.6373 -54.6373 -27.0468 -27.0468 -27.0463 -27.0463 -26.7901 -26.7901 -26.7852 -26.7852 -26.7666 -26.7666 -26.7578 -26.7578 -26.7502 -26.7502 -26.7190 -26.7190 -26.7143 -26.7143 -26.6918 -26.6918 -26.0870 -26.0870 -26.0864 -26.0864 -25.9171 -25.9171 -25.9130 -25.9130 -25.8245 -25.8245 -25.8122 -25.8122 -25.8047 -25.8047 -25.7746 -25.7746 -25.7721 -25.7721 -25.7613 -25.7613 -25.7552 -25.7552 -25.7539 -25.7539 -25.7441 -25.7441 -25.7396 -25.7396 -25.7379 -25.7379 -25.7326 -25.7326 -25.7195 -25.7195 -25.7157 -25.7157 -25.5400 -25.5400 -25.5390 -25.5390 5.0716 5.0716 5.9301 5.9301 6.0247 6.0247 7.5211 7.5211 8.5252 8.5252 8.8856 8.8856 9.1887 9.1887 10.6504 10.6504 10.7593 10.7593 10.7670 10.7670 11.2469 11.2469 11.3183 11.3183 11.6366 11.6366 11.8947 11.8947 12.2284 12.2284 12.4746 12.4746 12.6265 12.6265 12.6405 12.6405 12.9505 12.9505 12.9746 12.9746 13.1437 13.1437 13.2717 13.2717 13.2785 13.2785 13.4091 13.4091 13.6669 13.6669 13.9090 13.9090 13.9270 13.9270 13.9986 13.9986 14.0823 14.0823 14.1327 14.1327 14.1449 14.1449 14.2075 14.2075 14.2778 14.2778 14.4382 14.4382 14.5986 14.5986 15.0008 15.0008 15.5854 15.5854 15.6775 15.6775 15.7268 15.7268 15.7678 15.7678 16.0002 16.0002 16.1618 16.1618 16.5135 16.5135 16.5223 16.5223 16.6662 16.6662 16.7079 16.7079 16.7124 16.7124 16.8744 16.8744 17.0713 17.0713 17.2144 17.2144 17.3323 17.3323 17.4266 17.4266 17.5519 17.5519 17.5753 17.5753 17.6054 17.6054 17.6830 17.6830 17.8127 17.8127 18.0011 18.0011 18.0059 18.0059 18.0443 18.0443 18.1157 18.1157 18.1500 18.1501 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 1.0000 1.0000 1.0000 1.0000 0.0423 0.0423 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 16654 PWs) bands (ev): -54.7971 -54.7971 -54.7958 -54.7958 -54.6742 -54.6742 -54.6734 -54.6734 -54.6491 -54.6491 -54.6449 -54.6449 -54.6435 -54.6435 -54.6394 -54.6394 -54.6387 -54.6387 -54.6379 -54.6379 -26.9961 -26.9961 -26.9958 -26.9958 -26.7933 -26.7933 -26.7872 -26.7872 -26.7617 -26.7617 -26.7560 -26.7560 -26.7509 -26.7509 -26.7238 -26.7238 -26.7205 -26.7205 -26.6998 -26.6998 -26.0629 -26.0629 -26.0620 -26.0620 -25.9082 -25.9082 -25.8987 -25.8987 -25.8264 -25.8264 -25.8115 -25.8115 -25.8015 -25.8015 -25.7866 -25.7866 -25.7820 -25.7820 -25.7732 -25.7732 -25.7663 -25.7663 -25.7560 -25.7560 -25.7468 -25.7468 -25.7383 -25.7383 -25.7303 -25.7303 -25.7285 -25.7285 -25.7173 -25.7173 -25.7151 -25.7151 -25.6099 -25.6099 -25.6077 -25.6077 5.3257 5.3257 6.1642 6.1642 6.2617 6.2617 7.6335 7.6335 8.4097 8.4097 8.4640 8.4640 8.8888 8.8888 9.6781 9.6781 10.3744 10.3744 10.8816 10.8816 11.2412 11.2412 11.6294 11.6294 11.7393 11.7393 12.2399 12.2399 12.4128 12.4128 12.5200 12.5200 12.6020 12.6020 12.7597 12.7597 12.8275 12.8275 13.0260 13.0260 13.1954 13.1954 13.2044 13.2044 13.3610 13.3610 13.4728 13.4728 13.6610 13.6610 13.8665 13.8665 14.0008 14.0008 14.0344 14.0344 14.2065 14.2065 14.2773 14.2773 14.3469 14.3469 14.4474 14.4474 14.4921 14.4921 14.6431 14.6431 14.7342 14.7342 14.8787 14.8787 15.3289 15.3289 15.5729 15.5729 15.7410 15.7410 15.8572 15.8572 16.0588 16.0588 16.2013 16.2013 16.2348 16.2348 16.3389 16.3389 16.4693 16.4693 16.5143 16.5143 16.7470 16.7470 16.9018 16.9018 17.0002 17.0002 17.0195 17.0195 17.2428 17.2428 17.3165 17.3165 17.3909 17.3909 17.3991 17.3991 17.5032 17.5032 17.6021 17.6021 17.7824 17.7824 17.9294 17.9294 17.9496 17.9496 18.1165 18.1165 18.1734 18.1734 18.2212 18.2212 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5326 0.5326 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5970 ( 16642 PWs) bands (ev): -54.7595 -54.7595 -54.7579 -54.7579 -54.7125 -54.7125 -54.7113 -54.7113 -54.6461 -54.6461 -54.6426 -54.6426 -54.6423 -54.6423 -54.6411 -54.6411 -54.6399 -54.6399 -54.6383 -54.6383 -26.8887 -26.8887 -26.8878 -26.8878 -26.8144 -26.8144 -26.8090 -26.8090 -26.7505 -26.7505 -26.7491 -26.7491 -26.7459 -26.7459 -26.7371 -26.7371 -26.7365 -26.7365 -26.7230 -26.7230 -25.9751 -25.9751 -25.9729 -25.9729 -25.8810 -25.8810 -25.8649 -25.8649 -25.8480 -25.8480 -25.8301 -25.8301 -25.8232 -25.8232 -25.8177 -25.8177 -25.7953 -25.7953 -25.7905 -25.7905 -25.7873 -25.7873 -25.7755 -25.7755 -25.7687 -25.7687 -25.7613 -25.7613 -25.7301 -25.7301 -25.7221 -25.7221 -25.7192 -25.7192 -25.7145 -25.7145 -25.7110 -25.7110 -25.7059 -25.7059 6.0532 6.0532 6.8252 6.8252 6.9292 6.9292 7.1258 7.1258 7.7129 7.7129 7.8483 7.8483 8.4450 8.4450 8.9513 8.9513 10.3827 10.3827 10.9990 10.9990 11.1375 11.1375 11.5350 11.5350 11.9887 11.9887 12.3239 12.3239 12.3343 12.3343 12.5768 12.5768 12.6647 12.6647 12.8322 12.8322 12.9505 12.9505 13.0049 13.0049 13.1368 13.1368 13.3143 13.3143 13.3733 13.3733 13.4766 13.4766 13.6532 13.6532 14.0218 14.0218 14.0332 14.0332 14.1616 14.1616 14.4381 14.4381 14.6026 14.6026 14.6524 14.6524 14.7321 14.7321 14.7491 14.7491 14.9346 14.9346 14.9686 14.9686 15.0413 15.0413 15.2345 15.2345 15.5497 15.5497 15.7448 15.7448 15.9046 15.9046 15.9867 15.9867 16.0689 16.0689 16.2140 16.2140 16.2343 16.2343 16.3650 16.3650 16.3763 16.3763 16.4373 16.4373 16.4480 16.4480 16.5986 16.5986 16.7236 16.7236 16.8200 16.8200 16.9536 16.9536 16.9713 16.9713 17.1248 17.1248 17.4259 17.4259 17.5487 17.5487 17.8295 17.8295 17.8710 17.8710 17.9521 17.9521 18.0893 18.0893 18.2220 18.2220 18.2840 18.2840 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9991 0.9991 0.9227 0.9227 0.8453 0.8453 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 the Fermi energy is 16.4711 ev ! total energy = -1794.35972625 Ry Harris-Foulkes estimate = -1794.35972625 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -746.16781490 Ry hartree contribution = 460.25360486 Ry xc contribution = -242.06008634 Ry ewald contribution = -1266.38424146 Ry smearing contrib. (-TS) = -0.00118841 Ry convergence has been achieved in 15 iterations Writing output data file Cr5Si3B.save init_run : 6.65s CPU 6.82s WALL ( 1 calls) electrons : 288.61s CPU 290.69s WALL ( 1 calls) Called by init_run: wfcinit : 6.21s CPU 6.30s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 255.45s CPU 257.15s WALL ( 15 calls) sum_band : 30.30s CPU 30.58s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.10s WALL ( 16 calls) newd : 2.70s CPU 2.73s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.46s WALL ( 372 calls) cegterg : 248.20s CPU 249.81s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.61s WALL ( 180 calls) addusdens : 0.49s CPU 0.49s WALL ( 15 calls) Called by *egterg: h_psi : 148.83s CPU 150.33s WALL ( 847 calls) s_psi : 12.52s CPU 12.56s WALL ( 847 calls) g_psi : 0.13s CPU 0.18s WALL ( 655 calls) cdiaghg : 63.99s CPU 64.12s WALL ( 835 calls) cegterg:over : 10.94s CPU 10.98s WALL ( 655 calls) cegterg:upda : 7.67s CPU 7.62s WALL ( 655 calls) cegterg:last : 3.63s CPU 3.66s WALL ( 190 calls) cdiaghg:chol : 3.04s CPU 2.95s WALL ( 835 calls) cdiaghg:inve : 2.48s CPU 2.46s WALL ( 835 calls) cdiaghg:para : 5.05s CPU 5.07s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 116.71s CPU 118.08s WALL ( 847 calls) h_psi:vnl : 31.69s CPU 31.80s WALL ( 847 calls) add_vuspsi : 16.47s CPU 16.61s WALL ( 847 calls) General routines calbec : 20.78s CPU 20.77s WALL ( 1027 calls) fft : 0.26s CPU 0.26s WALL ( 480 calls) ffts : 0.08s CPU 0.07s WALL ( 124 calls) fftw : 134.25s CPU 135.88s WALL ( 471644 calls) interpolate : 0.14s CPU 0.14s WALL ( 124 calls) Parallel routines fft_scatter : 85.13s CPU 85.97s WALL ( 472248 calls) PWSCF : 5m 5.28s CPU 5m10.14s WALL This run was terminated on: 0: 7:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=