Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:32:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 35 35 9 2393 2339 331 Max 36 36 10 2404 2359 344 Sum 2563 2527 685 172619 169235 24185 bravais-lattice index = 14 lattice parameter (alat) = 10.6958 a.u. unit-cell volume = 1751.8488 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.695849 celldm(2)= 1.000000 celldm(3)= 1.653180 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 1.653180 ) 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 0.604895 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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 ) ( 0.8265901 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265901 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8265901 ) 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 ) ( 0.8265901 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265901 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265901 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8265901 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8265901 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8265901 ) 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 ) ( 0.8265901 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8265901 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8265901 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2016316), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2016316), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2016316), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2016316), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2016316), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2016316), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2016316), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 172619 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 169235 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 606, 202) NL pseudopotentials 2.05 Mb ( 303, 444) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2395) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.47 Mb ( 606, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.74 Mb ( 444, 2, 202) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 167.92616, renormalised to 168.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 34.6 secs total energy = -1313.26744779 Ry Harris-Foulkes estimate = -1331.06063578 Ry estimated scf accuracy < 21.10519935 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 70.2 secs total energy = -1307.65790248 Ry Harris-Foulkes estimate = -1366.93558007 Ry estimated scf accuracy < 203.64119130 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 94.3 secs total energy = -1326.84074692 Ry Harris-Foulkes estimate = -1327.32107198 Ry estimated scf accuracy < 1.94120847 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.3 total cpu time spent up to now is 110.2 secs total energy = -1326.84897281 Ry Harris-Foulkes estimate = -1326.95224393 Ry estimated scf accuracy < 0.64125756 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.6 total cpu time spent up to now is 130.1 secs total energy = -1326.89199151 Ry Harris-Foulkes estimate = -1326.94145107 Ry estimated scf accuracy < 0.23207948 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.7 total cpu time spent up to now is 147.0 secs total energy = -1326.90065124 Ry Harris-Foulkes estimate = -1326.90631216 Ry estimated scf accuracy < 0.02940459 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 8.5 total cpu time spent up to now is 179.0 secs total energy = -1326.90521407 Ry Harris-Foulkes estimate = -1326.90768443 Ry estimated scf accuracy < 0.00671942 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 196.5 secs total energy = -1326.90579879 Ry Harris-Foulkes estimate = -1326.90628886 Ry estimated scf accuracy < 0.00161762 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-07, avg # of iterations = 3.8 total cpu time spent up to now is 217.7 secs total energy = -1326.90636939 Ry Harris-Foulkes estimate = -1326.90647049 Ry estimated scf accuracy < 0.00032906 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.6 total cpu time spent up to now is 233.8 secs total energy = -1326.90634414 Ry Harris-Foulkes estimate = -1326.90639197 Ry estimated scf accuracy < 0.00013243 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 3.1 total cpu time spent up to now is 254.7 secs total energy = -1326.90638218 Ry Harris-Foulkes estimate = -1326.90638306 Ry estimated scf accuracy < 0.00000247 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 4.1 total cpu time spent up to now is 280.7 secs total energy = -1326.90638299 Ry Harris-Foulkes estimate = -1326.90638333 Ry estimated scf accuracy < 0.00000139 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 296.1 secs total energy = -1326.90638309 Ry Harris-Foulkes estimate = -1326.90638317 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 315.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21291 PWs) bands (ev): -60.7988 -60.7988 -60.7951 -60.7951 -60.7730 -60.7730 -60.7728 -60.7728 -32.8700 -32.8700 -32.8644 -32.8644 -32.8066 -32.8066 -32.8013 -32.8013 -31.9448 -31.9448 -31.9384 -31.9384 -31.8353 -31.8353 -31.8283 -31.8283 -31.8143 -31.8143 -31.8091 -31.8091 -31.8019 -31.8019 -31.7946 -31.7946 -15.0909 -15.0909 -15.0471 -15.0471 -14.6199 -14.6199 -14.6084 -14.6084 -7.3638 -7.3638 -7.1743 -7.1743 -6.8704 -6.8704 -6.6034 -6.6034 -6.5898 -6.5898 -6.5643 -6.5643 -6.5564 -6.5564 -6.3325 -6.3325 -6.0760 -6.0760 -6.0628 -6.0628 -6.0435 -6.0435 -6.0362 -6.0362 -1.9708 -1.9708 -1.8593 -1.8593 -1.3875 -1.3875 -1.2615 -1.2615 -0.2568 -0.2568 -0.1601 -0.1601 -0.1223 -0.1223 0.1622 0.1622 0.5170 0.5170 0.5657 0.5657 0.5663 0.5663 0.8173 0.8173 5.3200 5.3200 5.3869 5.3869 5.8867 5.8867 6.0456 6.0456 6.0467 6.0467 6.0482 6.0482 6.0812 6.0812 6.6151 6.6151 6.8341 6.8341 6.9526 6.9526 7.0876 7.0876 7.0936 7.0936 7.1076 7.1076 7.1340 7.1340 7.2470 7.2470 7.2546 7.2546 7.3595 7.3595 7.3611 7.3611 7.4544 7.4544 7.4857 7.4857 7.5079 7.5079 8.1595 8.1595 8.2326 8.2326 8.8067 8.8067 9.0330 9.0330 9.0897 9.0897 9.1274 9.1274 9.1368 9.1368 9.1652 9.1652 9.4956 9.4956 9.5249 9.5249 9.5867 9.5867 9.7937 9.7937 9.9903 9.9903 10.0464 10.0464 10.0735 10.0735 10.7108 10.7108 10.8349 10.8349 10.8583 10.8583 11.6010 11.6010 11.6101 11.6101 11.6560 11.6560 12.2268 12.2268 12.3371 12.3371 12.3581 12.3581 12.7199 12.7199 12.7221 12.7221 12.7522 12.7522 13.3953 13.3953 13.4050 13.4050 13.6568 13.6568 13.6735 13.6735 15.3464 15.3464 15.3478 15.3478 15.4767 15.4767 15.4901 15.4902 15.5082 15.5083 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 0.9999 0.9999 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 21128 PWs) bands (ev): -60.7952 -60.7952 -60.7931 -60.7931 -60.7701 -60.7701 -60.7697 -60.7697 -32.8682 -32.8682 -32.8654 -32.8654 -32.8047 -32.8047 -32.8021 -32.8021 -31.9426 -31.9426 -31.9396 -31.9396 -31.8333 -31.8333 -31.8301 -31.8301 -31.8124 -31.8124 -31.8097 -31.8097 -31.7993 -31.7993 -31.7957 -31.7957 -15.0803 -15.0803 -15.0584 -15.0584 -14.6167 -14.6167 -14.6109 -14.6109 -7.3408 -7.3408 -7.2616 -7.2616 -6.7001 -6.7001 -6.5937 -6.5937 -6.5815 -6.5815 -6.5743 -6.5743 -6.5648 -6.5648 -6.4468 -6.4468 -6.0678 -6.0678 -6.0561 -6.0561 -6.0516 -6.0516 -6.0428 -6.0428 -1.9307 -1.9307 -1.8757 -1.8757 -1.3632 -1.3632 -1.2999 -1.2999 -0.2206 -0.2206 -0.1528 -0.1528 -0.0556 -0.0556 0.1119 0.1119 0.5247 0.5247 0.5499 0.5499 0.5919 0.5919 0.7094 0.7094 5.3270 5.3270 5.4072 5.4072 6.0282 6.0282 6.0343 6.0343 6.0387 6.0387 6.0521 6.0521 6.0995 6.0995 6.4000 6.4000 6.8051 6.8051 6.8286 6.8286 6.9821 6.9821 7.1205 7.1205 7.1239 7.1239 7.1544 7.1544 7.2059 7.2059 7.2378 7.2378 7.3153 7.3153 7.4230 7.4230 7.6421 7.6421 7.6726 7.6726 8.0286 8.0286 8.0771 8.0771 8.1858 8.1858 8.8533 8.8533 8.9635 8.9635 9.0608 9.0608 9.1031 9.1031 9.1280 9.1280 9.1287 9.1287 9.1506 9.1506 9.4918 9.4918 9.5497 9.5497 9.7818 9.7818 9.8408 9.8408 9.8765 9.8765 10.0136 10.0136 10.9627 10.9627 11.0749 11.0749 11.0965 11.0965 11.3896 11.3896 11.4337 11.4337 11.4518 11.4518 12.4096 12.4096 12.4549 12.4549 12.4709 12.4709 12.6362 12.6362 12.6380 12.6380 12.6596 12.6596 13.6057 13.6057 13.6065 13.6065 13.7509 13.7509 13.7649 13.7649 15.1929 15.1929 15.1985 15.1985 15.1989 15.1989 15.2152 15.2152 15.7869 15.7925 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 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 k = 0.0000 0.1925-0.0000 ( 21165 PWs) bands (ev): -60.7975 -60.7975 -60.7937 -60.7937 -60.7705 -60.7705 -60.7692 -60.7692 -32.8692 -32.8692 -32.8643 -32.8643 -32.8060 -32.8060 -32.8014 -32.8014 -31.9439 -31.9439 -31.9384 -31.9384 -31.8346 -31.8346 -31.8286 -31.8286 -31.8138 -31.8138 -31.8092 -31.8092 -31.8008 -31.8008 -31.7943 -31.7943 -15.0815 -15.0815 -15.0438 -15.0438 -14.6179 -14.6179 -14.6110 -14.6110 -7.3868 -7.3868 -7.1699 -7.1699 -6.9726 -6.9726 -6.6141 -6.6141 -6.6062 -6.6062 -6.5692 -6.5692 -6.5236 -6.5236 -6.3416 -6.3416 -6.0889 -6.0889 -6.0807 -6.0807 -6.0720 -6.0720 -6.0505 -6.0505 -1.8836 -1.8836 -1.7957 -1.7957 -1.3580 -1.3580 -1.2247 -1.2247 -0.1291 -0.1291 -0.0577 -0.0577 -0.0216 -0.0216 0.1994 0.1994 0.5608 0.5608 0.6163 0.6163 0.6261 0.6261 0.8156 0.8156 5.3046 5.3046 5.4527 5.4527 5.8073 5.8073 5.9834 5.9834 6.0438 6.0438 6.0510 6.0510 6.2320 6.2320 6.5489 6.5489 6.7326 6.7326 6.8397 6.8397 6.9084 6.9084 7.0100 7.0100 7.0783 7.0783 7.1544 7.1544 7.2138 7.2138 7.2283 7.2283 7.3041 7.3041 7.3431 7.3431 7.3520 7.3520 7.4530 7.4530 7.8847 7.8847 7.9734 7.9734 8.1775 8.1775 8.5670 8.5670 8.8103 8.8103 8.8300 8.8300 9.0395 9.0395 9.0755 9.0755 9.2298 9.2298 9.2730 9.2730 9.4263 9.4263 9.4962 9.4962 9.7031 9.7031 9.7377 9.7377 9.9442 9.9442 9.9726 9.9726 10.9290 10.9290 10.9610 10.9610 11.0643 11.0643 11.6038 11.6038 11.7088 11.7088 11.7640 11.7640 12.2235 12.2235 12.2785 12.2785 12.3210 12.3210 12.6640 12.6640 12.6841 12.6841 12.7044 12.7044 13.4521 13.4521 13.5831 13.5831 13.7263 13.7263 13.7633 13.7633 15.1514 15.1514 15.2382 15.2382 15.3597 15.3597 15.3900 15.3900 15.7425 15.7426 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 0.8621 0.8621 0.0976 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2016 ( 21150 PWs) bands (ev): -60.7954 -60.7954 -60.7946 -60.7946 -60.7703 -60.7703 -60.7696 -60.7696 -32.8680 -32.8680 -32.8656 -32.8656 -32.8048 -32.8048 -32.8024 -32.8024 -31.9425 -31.9425 -31.9398 -31.9398 -31.8333 -31.8333 -31.8302 -31.8302 -31.8125 -31.8125 -31.8100 -31.8100 -31.7990 -31.7990 -31.7959 -31.7959 -15.0723 -15.0723 -15.0535 -15.0535 -14.6160 -14.6160 -14.6125 -14.6125 -7.3645 -7.3645 -7.2805 -7.2805 -6.7946 -6.7946 -6.6357 -6.6357 -6.5970 -6.5970 -6.5784 -6.5784 -6.5129 -6.5129 -6.4261 -6.4261 -6.0865 -6.0865 -6.0814 -6.0814 -6.0687 -6.0687 -6.0568 -6.0568 -1.8510 -1.8510 -1.8079 -1.8079 -1.3321 -1.3321 -1.2649 -1.2649 -0.0973 -0.0973 -0.0432 -0.0432 0.0275 0.0275 0.1590 0.1590 0.5809 0.5809 0.6062 0.6062 0.6292 0.6292 0.7234 0.7234 5.3719 5.3719 5.4892 5.4892 5.9219 5.9219 5.9998 5.9998 6.0312 6.0312 6.0495 6.0495 6.2238 6.2238 6.3368 6.3368 6.5950 6.5950 6.6571 6.6571 6.9709 6.9709 6.9861 6.9861 7.0989 7.0989 7.1374 7.1374 7.1892 7.1892 7.2940 7.2940 7.3190 7.3190 7.3774 7.3774 7.5538 7.5538 7.6440 7.6440 7.8739 7.8739 8.0383 8.0383 8.2270 8.2270 8.6313 8.6313 8.7446 8.7446 8.8581 8.8581 9.0368 9.0368 9.0649 9.0649 9.0993 9.0993 9.1712 9.1712 9.3402 9.3402 9.4836 9.4836 9.6524 9.6524 9.7035 9.7035 9.8596 9.8596 9.9134 9.9134 11.0072 11.0072 11.2122 11.2122 11.2576 11.2576 11.3881 11.3881 11.5642 11.5642 11.5931 11.5931 12.3868 12.3868 12.4047 12.4047 12.4296 12.4296 12.5831 12.5831 12.5969 12.5969 12.6188 12.6188 13.5811 13.5811 13.6290 13.6290 13.7475 13.7475 13.7693 13.7693 15.0363 15.0363 15.1558 15.1558 15.2136 15.2136 15.4079 15.4079 15.9941 15.9941 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 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 k = 0.0000 0.3849-0.0000 ( 21158 PWs) bands (ev): -60.7954 -60.7954 -60.7948 -60.7948 -60.7709 -60.7709 -60.7697 -60.7697 -32.8683 -32.8683 -32.8652 -32.8652 -32.8054 -32.8054 -32.8020 -32.8020 -31.9429 -31.9429 -31.9394 -31.9394 -31.8337 -31.8337 -31.8294 -31.8294 -31.8133 -31.8133 -31.8097 -31.8097 -31.7995 -31.7995 -31.7955 -31.7955 -15.0624 -15.0624 -15.0374 -15.0374 -14.6183 -14.6183 -14.6123 -14.6123 -7.4340 -7.4340 -7.1546 -7.1546 -7.1166 -7.1166 -6.7243 -6.7243 -6.6249 -6.6249 -6.5872 -6.5872 -6.4288 -6.4288 -6.3596 -6.3596 -6.1766 -6.1766 -6.1011 -6.1011 -6.0905 -6.0905 -6.0718 -6.0718 -1.7065 -1.7065 -1.6734 -1.6734 -1.3020 -1.3020 -1.1636 -1.1636 0.0795 0.0795 0.1493 0.1493 0.2700 0.2700 0.3365 0.3365 0.5324 0.5324 0.7358 0.7358 0.7633 0.7633 0.8576 0.8576 5.3209 5.3209 5.5473 5.5473 5.8289 5.8289 5.8507 5.8507 6.0212 6.0212 6.0352 6.0352 6.3327 6.3327 6.3977 6.3977 6.4430 6.4430 6.4977 6.4977 6.6893 6.6893 6.8364 6.8364 7.0028 7.0028 7.0385 7.0385 7.0671 7.0671 7.1721 7.1721 7.1904 7.1904 7.3801 7.3801 7.3948 7.3948 7.6413 7.6413 7.6881 7.6881 8.0142 8.0142 8.3109 8.3109 8.3610 8.3610 8.4146 8.4146 8.4703 8.4703 8.8181 8.8181 8.8292 8.8292 9.0605 9.0605 9.2014 9.2014 9.2592 9.2592 9.3038 9.3038 9.3117 9.3117 9.5516 9.5516 9.7462 9.7462 9.8416 9.8416 11.0838 11.0838 11.2597 11.2597 11.4342 11.4342 11.7177 11.7177 11.8420 11.8420 12.0541 12.0541 12.0817 12.0817 12.1697 12.1697 12.2462 12.2462 12.5241 12.5241 12.5572 12.5572 12.5820 12.5820 13.5405 13.5405 13.8256 13.8256 13.8635 13.8635 13.8841 13.8841 14.7302 14.7302 14.8980 14.8980 15.2917 15.2917 15.3390 15.3390 16.3984 16.3987 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 0.7647 0.7647 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 0.3849 0.2016 ( 21180 PWs) bands (ev): -60.7963 -60.7963 -60.7954 -60.7954 -60.7707 -60.7707 -60.7701 -60.7701 -32.8677 -32.8677 -32.8660 -32.8660 -32.8045 -32.8045 -32.8030 -32.8030 -31.9422 -31.9422 -31.9403 -31.9403 -31.8328 -31.8328 -31.8308 -31.8308 -31.8123 -31.8123 -31.8107 -31.8107 -31.7986 -31.7986 -31.7964 -31.7964 -15.0562 -15.0562 -15.0437 -15.0437 -14.6167 -14.6167 -14.6137 -14.6137 -7.4145 -7.4145 -7.3255 -7.3255 -6.8894 -6.8894 -6.7378 -6.7378 -6.6156 -6.6156 -6.5967 -6.5967 -6.4408 -6.4408 -6.4111 -6.4111 -6.1594 -6.1594 -6.1215 -6.1215 -6.0858 -6.0858 -6.0764 -6.0764 -1.6931 -1.6931 -1.6771 -1.6771 -1.2726 -1.2726 -1.2029 -1.2029 0.1054 0.1054 0.1404 0.1404 0.2919 0.2919 0.3235 0.3235 0.5702 0.5702 0.6675 0.6675 0.7846 0.7846 0.8375 0.8375 5.4219 5.4219 5.5977 5.5977 5.8444 5.8444 5.8949 5.8949 6.0277 6.0277 6.0508 6.0508 6.1387 6.1387 6.2092 6.2092 6.4160 6.4160 6.4812 6.4812 6.8264 6.8264 6.8626 6.8626 6.9033 6.9033 7.0787 7.0787 7.1131 7.1131 7.1786 7.1786 7.2093 7.2093 7.3371 7.3371 7.5484 7.5484 7.5954 7.5954 7.7327 7.7327 7.9467 7.9467 8.2548 8.2548 8.3702 8.3702 8.4290 8.4290 8.5681 8.5681 8.6797 8.6797 8.8343 8.8343 9.0669 9.0669 9.1606 9.1606 9.1729 9.1729 9.3996 9.3996 9.4448 9.4448 9.5840 9.5840 9.7350 9.7350 9.7412 9.7412 11.0696 11.0696 11.2245 11.2245 11.5624 11.5624 11.6741 11.6741 11.8128 11.8128 11.8405 11.8405 12.2680 12.2680 12.2870 12.2870 12.3491 12.3491 12.4601 12.4601 12.4783 12.4783 12.5152 12.5152 13.5733 13.5733 13.7457 13.7457 13.7762 13.7762 13.8922 13.8922 14.7865 14.7865 14.8697 14.8697 15.2983 15.2983 15.4971 15.4971 16.5265 16.5265 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 0.9877 0.9877 0.0030 0.0030 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 = 0.0000-0.5774 0.0000 ( 21138 PWs) bands (ev): -60.7959 -60.7959 -60.7942 -60.7942 -60.7698 -60.7698 -60.7697 -60.7697 -32.8676 -32.8676 -32.8658 -32.8658 -32.8048 -32.8048 -32.8026 -32.8026 -31.9421 -31.9421 -31.9400 -31.9400 -31.8330 -31.8330 -31.8302 -31.8302 -31.8126 -31.8126 -31.8103 -31.8103 -31.7986 -31.7986 -31.7961 -31.7961 -15.0526 -15.0526 -15.0341 -15.0341 -14.6211 -14.6211 -14.6104 -14.6104 -7.4602 -7.4602 -7.1723 -7.1723 -7.1417 -7.1417 -6.7832 -6.7832 -6.6343 -6.6343 -6.5960 -6.5960 -6.3905 -6.3905 -6.3746 -6.3746 -6.2127 -6.2127 -6.1163 -6.1163 -6.0975 -6.0975 -6.0822 -6.0822 -1.6179 -1.6179 -1.6095 -1.6095 -1.2760 -1.2760 -1.1425 -1.1425 0.2065 0.2065 0.2226 0.2226 0.4484 0.4484 0.4662 0.4662 0.4780 0.4780 0.7611 0.7611 0.8339 0.8339 0.9093 0.9093 5.3623 5.3623 5.5219 5.5219 5.8039 5.8039 5.9299 5.9299 6.0022 6.0022 6.0306 6.0306 6.1144 6.1144 6.1903 6.1903 6.4398 6.4398 6.4580 6.4580 6.5993 6.5993 6.7589 6.7589 6.9418 6.9418 7.0265 7.0265 7.0330 7.0330 7.0569 7.0569 7.2120 7.2120 7.2595 7.2595 7.2984 7.2984 7.6338 7.6338 7.8843 7.8843 7.9989 7.9989 8.2943 8.2943 8.3047 8.3047 8.3426 8.3426 8.3539 8.3539 8.6606 8.6606 8.7506 8.7506 8.9377 8.9377 9.0857 9.0857 9.1541 9.1541 9.2578 9.2578 9.2621 9.2621 9.4563 9.4563 9.6679 9.6679 9.7808 9.7808 11.1377 11.1377 11.3510 11.3510 11.7443 11.7443 11.8343 11.8343 11.9388 11.9388 11.9822 11.9822 12.0001 12.0001 12.1981 12.1981 12.2748 12.2748 12.3945 12.3945 12.4377 12.4377 12.4961 12.4961 13.5851 13.5851 13.8670 13.8670 13.8727 13.8727 14.0028 14.0028 14.6044 14.6044 14.7491 14.7491 15.2607 15.2607 15.3300 15.3300 16.9135 16.9135 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 0.3150 0.3150 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 21180 PWs) bands (ev): -60.7961 -60.7961 -60.7953 -60.7953 -60.7709 -60.7709 -60.7705 -60.7705 -32.8673 -32.8673 -32.8664 -32.8664 -32.8042 -32.8042 -32.8033 -32.8033 -31.9417 -31.9417 -31.9407 -31.9407 -31.8324 -31.8324 -31.8312 -31.8312 -31.8120 -31.8120 -31.8109 -31.8109 -31.7982 -31.7982 -31.7970 -31.7970 -15.0481 -15.0481 -15.0388 -15.0388 -14.6184 -14.6184 -14.6130 -14.6130 -7.4419 -7.4419 -7.3510 -7.3510 -6.9153 -6.9153 -6.7835 -6.7835 -6.6248 -6.6248 -6.6056 -6.6056 -6.4163 -6.4163 -6.4126 -6.4126 -6.1919 -6.1919 -6.1424 -6.1424 -6.0936 -6.0936 -6.0860 -6.0860 -1.6154 -1.6154 -1.6112 -1.6112 -1.2446 -1.2446 -1.1780 -1.1780 0.2054 0.2054 0.2137 0.2137 0.4492 0.4492 0.4593 0.4593 0.5455 0.5455 0.6670 0.6670 0.8885 0.8885 0.9100 0.9100 5.4344 5.4344 5.5686 5.5686 5.7280 5.7280 5.9286 5.9286 5.9462 5.9462 6.0307 6.0307 6.0468 6.0468 6.0655 6.0655 6.5174 6.5174 6.5844 6.5844 6.6936 6.6936 6.7615 6.7615 6.8203 6.8203 7.0344 7.0344 7.0742 7.0742 7.1056 7.1056 7.1395 7.1395 7.2318 7.2318 7.5285 7.5285 7.5645 7.5645 7.8666 7.8666 7.9117 7.9117 8.2773 8.2773 8.3057 8.3057 8.3342 8.3342 8.3613 8.3613 8.3882 8.3882 8.6465 8.6465 9.1078 9.1078 9.1364 9.1364 9.1741 9.1741 9.3366 9.3366 9.3723 9.3723 9.5887 9.5887 9.6241 9.6241 9.6552 9.6552 11.1102 11.1102 11.1941 11.1941 11.8070 11.8070 11.8368 11.8368 11.9661 11.9661 11.9987 11.9987 12.1248 12.1248 12.2156 12.2156 12.2636 12.2636 12.3355 12.3355 12.4148 12.4148 12.4487 12.4487 13.5849 13.5849 13.7241 13.7241 14.0168 14.0168 14.1010 14.1010 14.4996 14.4996 14.5849 14.5849 15.4260 15.4260 15.4686 15.4686 16.8435 16.8435 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 0.0045 0.0045 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 21181 PWs) bands (ev): -60.7960 -60.7960 -60.7946 -60.7946 -60.7715 -60.7715 -60.7704 -60.7704 -32.8687 -32.8687 -32.8651 -32.8651 -32.8055 -32.8055 -32.8019 -32.8019 -31.9433 -31.9433 -31.9393 -31.9393 -31.8339 -31.8339 -31.8293 -31.8293 -31.8133 -31.8133 -31.8096 -31.8096 -31.8000 -31.8000 -31.7953 -31.7953 -15.0673 -15.0673 -15.0390 -15.0390 -14.6152 -14.6152 -14.6148 -14.6148 -7.4149 -7.4149 -7.1554 -7.1554 -7.1000 -7.1000 -6.7163 -6.7163 -6.6034 -6.6034 -6.5668 -6.5668 -6.4557 -6.4557 -6.3526 -6.3526 -6.1748 -6.1748 -6.1127 -6.1127 -6.0721 -6.0721 -6.0483 -6.0483 -1.7521 -1.7521 -1.7023 -1.7023 -1.3125 -1.3125 -1.1777 -1.1777 0.0279 0.0279 0.1210 0.1210 0.1693 0.1693 0.2813 0.2813 0.5681 0.5681 0.6899 0.6899 0.7400 0.7400 0.8294 0.8294 5.3148 5.3148 5.5691 5.5691 5.7708 5.7708 5.8828 5.8828 6.0394 6.0394 6.0444 6.0444 6.3786 6.3786 6.4332 6.4332 6.5147 6.5147 6.5500 6.5500 6.7739 6.7739 6.8694 6.8694 6.9112 6.9112 7.0319 7.0319 7.1467 7.1467 7.2099 7.2099 7.2384 7.2384 7.3589 7.3589 7.4451 7.4451 7.6282 7.6282 7.6629 7.6629 8.1908 8.1908 8.2085 8.2085 8.3071 8.3071 8.4632 8.4632 8.5059 8.5059 8.8790 8.8790 9.0977 9.0977 9.1274 9.1274 9.1493 9.1493 9.1945 9.1945 9.3670 9.3670 9.4036 9.4036 9.6005 9.6005 9.7715 9.7715 9.8373 9.8373 11.1306 11.1306 11.2338 11.2338 11.2733 11.2733 11.6292 11.6292 11.8010 11.8010 11.9714 11.9714 12.1405 12.1405 12.2019 12.2019 12.2696 12.2696 12.5729 12.5729 12.5876 12.5876 12.6142 12.6142 13.4827 13.4827 13.6986 13.6986 13.8511 13.8511 13.9418 13.9418 14.8067 14.8067 14.9487 14.9487 15.3236 15.3236 15.3872 15.3872 16.1495 16.1495 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 0.9995 0.9995 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2016 ( 21155 PWs) bands (ev): -60.7961 -60.7961 -60.7948 -60.7948 -60.7701 -60.7701 -60.7697 -60.7697 -32.8677 -32.8677 -32.8658 -32.8658 -32.8045 -32.8045 -32.8028 -32.8028 -31.9422 -31.9422 -31.9401 -31.9401 -31.8329 -31.8329 -31.8306 -31.8306 -31.8123 -31.8123 -31.8105 -31.8105 -31.7987 -31.7987 -31.7961 -31.7961 -15.0603 -15.0603 -15.0462 -15.0462 -14.6150 -14.6150 -14.6148 -14.6148 -7.3968 -7.3968 -7.3129 -7.3129 -6.8834 -6.8834 -6.7328 -6.7328 -6.5938 -6.5938 -6.5754 -6.5754 -6.4598 -6.4598 -6.4126 -6.4126 -6.1597 -6.1597 -6.1289 -6.1289 -6.0668 -6.0668 -6.0547 -6.0547 -1.7332 -1.7332 -1.7081 -1.7081 -1.2850 -1.2850 -1.2171 -1.2171 0.0627 0.0627 0.1091 0.1091 0.2049 0.2049 0.2608 0.2608 0.5944 0.5944 0.6649 0.6649 0.7286 0.7286 0.7922 0.7922 5.4177 5.4177 5.5945 5.5945 5.8570 5.8570 5.9065 5.9065 6.0342 6.0342 6.0386 6.0386 6.2657 6.2657 6.3503 6.3503 6.3832 6.3832 6.3950 6.3950 6.8282 6.8282 6.8757 6.8757 6.9575 6.9575 7.1118 7.1118 7.1499 7.1499 7.2109 7.2109 7.2876 7.2876 7.3539 7.3539 7.5626 7.5626 7.6162 7.6162 7.7098 7.7098 8.0059 8.0059 8.2515 8.2515 8.3690 8.3690 8.4682 8.4682 8.6557 8.6557 8.8762 8.8762 8.9597 8.9597 9.0395 9.0395 9.1128 9.1128 9.2548 9.2548 9.3005 9.3005 9.5204 9.5204 9.5769 9.5769 9.7434 9.7434 9.7720 9.7720 11.1281 11.1281 11.3327 11.3327 11.4319 11.4319 11.4602 11.4602 11.7662 11.7662 11.7943 11.7943 12.3059 12.3059 12.3214 12.3214 12.3806 12.3806 12.4949 12.4949 12.5153 12.5153 12.5445 12.5445 13.5808 13.5808 13.6880 13.6880 13.7705 13.7705 13.8250 13.8250 14.9420 14.9420 14.9953 14.9953 15.3249 15.3249 15.3293 15.3293 16.3577 16.3577 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 0.0838 0.0838 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 21176 PWs) bands (ev): -60.7957 -60.7957 -60.7955 -60.7955 -60.7710 -60.7710 -60.7701 -60.7701 -32.8677 -32.8677 -32.8659 -32.8659 -32.8047 -32.8047 -32.8028 -32.8028 -31.9422 -31.9422 -31.9402 -31.9402 -31.8329 -31.8329 -31.8305 -31.8305 -31.8126 -31.8126 -31.8106 -31.8106 -31.7986 -31.7986 -31.7963 -31.7963 -15.0528 -15.0528 -15.0341 -15.0341 -14.6188 -14.6188 -14.6126 -14.6126 -7.4306 -7.4306 -7.2214 -7.2214 -7.1169 -7.1169 -6.8448 -6.8448 -6.5980 -6.5980 -6.5594 -6.5594 -6.3967 -6.3967 -6.3630 -6.3630 -6.2614 -6.2614 -6.1651 -6.1651 -6.0575 -6.0575 -6.0461 -6.0461 -1.6180 -1.6180 -1.6094 -1.6094 -1.2572 -1.2572 -1.1503 -1.1503 0.2232 0.2232 0.2417 0.2417 0.4021 0.4021 0.4233 0.4233 0.5513 0.5513 0.7392 0.7392 0.8221 0.8221 0.8860 0.8860 5.3953 5.3953 5.6395 5.6395 5.7674 5.7674 5.8507 5.8507 6.0385 6.0385 6.0443 6.0443 6.2057 6.2057 6.2146 6.2146 6.3622 6.3622 6.5438 6.5438 6.5727 6.5727 6.7312 6.7312 6.7686 6.7686 6.8533 6.8533 7.0254 7.0254 7.1179 7.1179 7.1765 7.1765 7.3719 7.3719 7.3988 7.3988 7.6248 7.6248 8.0048 8.0048 8.0227 8.0227 8.1433 8.1433 8.2332 8.2332 8.2794 8.2794 8.4896 8.4896 8.7903 8.7903 8.7977 8.7977 8.9259 8.9259 9.0994 9.0994 9.1258 9.1258 9.1850 9.1850 9.2227 9.2227 9.4788 9.4788 9.6145 9.6145 9.6922 9.6922 11.2727 11.2727 11.4782 11.4782 11.5675 11.5675 11.8029 11.8029 11.8938 11.8938 11.9211 11.9211 12.0814 12.0814 12.1979 12.1979 12.2396 12.2396 12.3914 12.3914 12.4722 12.4722 12.5160 12.5160 13.4829 13.4829 13.5751 13.5751 14.1156 14.1156 14.1350 14.1350 14.5662 14.5662 14.6671 14.6671 15.3013 15.3013 15.4037 15.4037 16.7489 16.7490 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2016 ( 21183 PWs) bands (ev): -60.7962 -60.7962 -60.7955 -60.7955 -60.7706 -60.7706 -60.7705 -60.7705 -32.8673 -32.8673 -32.8664 -32.8664 -32.8042 -32.8042 -32.8033 -32.8033 -31.9418 -31.9418 -31.9407 -31.9407 -31.8324 -31.8324 -31.8312 -31.8312 -31.8120 -31.8120 -31.8110 -31.8110 -31.7982 -31.7982 -31.7969 -31.7969 -15.0482 -15.0482 -15.0388 -15.0388 -14.6172 -14.6172 -14.6141 -14.6141 -7.4230 -7.4230 -7.3526 -7.3526 -6.9396 -6.9396 -6.8343 -6.8343 -6.5886 -6.5886 -6.5683 -6.5683 -6.4186 -6.4186 -6.4043 -6.4043 -6.2396 -6.2396 -6.1902 -6.1902 -6.0556 -6.0556 -6.0494 -6.0494 -1.6196 -1.6196 -1.6046 -1.6046 -1.2338 -1.2338 -1.1803 -1.1803 0.2276 0.2276 0.2404 0.2404 0.4036 0.4036 0.4189 0.4189 0.5853 0.5853 0.6796 0.6796 0.8429 0.8429 0.9052 0.9052 5.4398 5.4398 5.5880 5.5880 5.7917 5.7917 5.9095 5.9095 5.9656 5.9656 6.0125 6.0125 6.1167 6.1167 6.1330 6.1330 6.4166 6.4166 6.5273 6.5273 6.6263 6.6263 6.6726 6.6726 6.8329 6.8329 7.0109 7.0109 7.0905 7.0905 7.1359 7.1359 7.1858 7.1858 7.2651 7.2651 7.5907 7.5907 7.6421 7.6421 7.8315 7.8315 7.9412 7.9412 8.1600 8.1600 8.2035 8.2035 8.4009 8.4009 8.4331 8.4331 8.5839 8.5839 8.7442 8.7442 8.9773 8.9773 9.0163 9.0163 9.1432 9.1432 9.2805 9.2805 9.3785 9.3785 9.5004 9.5004 9.5943 9.5943 9.6346 9.6346 11.2483 11.2483 11.3431 11.3431 11.6444 11.6444 11.7135 11.7135 11.9477 11.9477 12.0156 12.0156 12.1581 12.1581 12.2112 12.2112 12.2844 12.2844 12.3582 12.3582 12.4199 12.4199 12.4539 12.4539 13.5777 13.5777 13.6236 13.6236 14.0473 14.0473 14.1212 14.1212 14.6197 14.6197 14.7050 14.7050 15.2984 15.2984 15.3666 15.3666 16.7907 16.7907 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 0.9986 0.9986 0.8155 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 21153 PWs) bands (ev): -60.7950 -60.7950 -60.7950 -60.7950 -60.7704 -60.7704 -60.7704 -60.7704 -32.8668 -32.8668 -32.8668 -32.8668 -32.8037 -32.8037 -32.8037 -32.8037 -31.9412 -31.9412 -31.9411 -31.9411 -31.8318 -31.8318 -31.8315 -31.8315 -31.8117 -31.8117 -31.8112 -31.8112 -31.7978 -31.7978 -31.7972 -31.7972 -15.0481 -15.0481 -15.0325 -15.0325 -14.6158 -14.6158 -14.6158 -14.6158 -7.3540 -7.3540 -7.3533 -7.3533 -7.0129 -7.0129 -6.9992 -6.9992 -6.5690 -6.5690 -6.5361 -6.5361 -6.3611 -6.3611 -6.3600 -6.3600 -6.3312 -6.3312 -6.2156 -6.2156 -6.0320 -6.0320 -6.0291 -6.0291 -1.5757 -1.5757 -1.5754 -1.5754 -1.1869 -1.1869 -1.1857 -1.1857 0.3425 0.3425 0.3505 0.3505 0.3655 0.3655 0.4273 0.4273 0.6470 0.6470 0.6870 0.6870 0.8639 0.8639 0.8706 0.8706 5.5784 5.5784 5.5828 5.5828 5.8212 5.8212 5.8246 5.8246 6.0443 6.0443 6.0729 6.0729 6.1302 6.1302 6.1708 6.1708 6.3811 6.3811 6.3939 6.3939 6.5866 6.5866 6.5891 6.5891 6.6451 6.6451 6.8628 6.8628 6.8645 6.8645 7.0742 7.0742 7.1286 7.1286 7.3394 7.3394 7.4300 7.4300 7.9042 7.9042 7.9099 7.9099 7.9515 7.9515 8.1304 8.1304 8.1433 8.1433 8.4089 8.4089 8.5554 8.5554 8.5724 8.5724 8.8603 8.8603 8.9489 8.9489 9.0678 9.0678 9.0728 9.0728 9.1033 9.1033 9.1198 9.1198 9.4708 9.4708 9.4925 9.4925 9.5614 9.5614 11.5750 11.5750 11.6083 11.6083 11.6250 11.6250 11.8048 11.8048 11.8155 11.8155 11.8524 11.8524 11.9403 11.9403 12.2770 12.2770 12.3124 12.3124 12.3383 12.3383 12.3451 12.3451 12.5118 12.5118 13.4023 13.4023 13.4159 13.4159 14.3798 14.3798 14.3918 14.3918 14.3920 14.3920 14.4060 14.4060 15.3284 15.3284 15.4616 15.4616 17.1144 17.1144 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 0.9999 0.9999 0.9997 0.9997 0.0054 0.0054 0.0024 0.0024 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 = 0.3333 0.5774 0.2016 ( 21201 PWs) bands (ev): -60.7965 -60.7965 -60.7965 -60.7965 -60.7707 -60.7707 -60.7707 -60.7707 -32.8668 -32.8668 -32.8668 -32.8668 -32.8039 -32.8039 -32.8039 -32.8039 -31.9413 -31.9413 -31.9412 -31.9412 -31.8322 -31.8322 -31.8317 -31.8317 -31.8116 -31.8116 -31.8116 -31.8116 -31.7978 -31.7978 -31.7974 -31.7974 -15.0442 -15.0442 -15.0364 -15.0364 -14.6158 -14.6158 -14.6157 -14.6157 -7.3921 -7.3921 -7.3918 -7.3918 -6.9416 -6.9416 -6.9277 -6.9277 -6.5610 -6.5610 -6.5443 -6.5443 -6.3957 -6.3957 -6.3937 -6.3937 -6.3030 -6.3030 -6.2445 -6.2445 -6.0322 -6.0322 -6.0293 -6.0293 -1.5857 -1.5857 -1.5634 -1.5634 -1.1920 -1.1920 -1.1874 -1.1874 0.3387 0.3387 0.3522 0.3522 0.3674 0.3674 0.4270 0.4270 0.6087 0.6087 0.7013 0.7013 0.8484 0.8484 0.9373 0.9373 5.4962 5.4962 5.4965 5.4965 5.9119 5.9119 5.9131 5.9131 5.9230 5.9230 5.9276 5.9276 6.2286 6.2286 6.2644 6.2644 6.2725 6.2725 6.2781 6.2781 6.5742 6.5742 6.5796 6.5796 6.8355 6.8355 6.9819 6.9819 7.0185 7.0185 7.1718 7.1718 7.1899 7.1899 7.1930 7.1930 7.6141 7.6141 7.8308 7.8308 7.8417 7.8417 7.8726 7.8726 8.1405 8.1405 8.1522 8.1522 8.4726 8.4726 8.5267 8.5267 8.5293 8.5293 8.7465 8.7465 8.7612 8.7612 8.7750 8.7750 9.0277 9.0277 9.3353 9.3353 9.3439 9.3439 9.3568 9.3568 9.5424 9.5424 9.5686 9.5686 11.4898 11.4898 11.5075 11.5075 11.5785 11.5785 11.6634 11.6634 11.9875 11.9875 12.0005 12.0005 12.1964 12.1964 12.2032 12.2032 12.2182 12.2182 12.3260 12.3260 12.3469 12.3469 12.4319 12.4319 13.5485 13.5485 13.5732 13.5732 14.3854 14.3854 14.3972 14.3972 14.4542 14.4542 14.4625 14.4625 15.1939 15.1939 15.2680 15.2680 17.0473 17.0481 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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.7337 ev ! total energy = -1326.90638313 Ry Harris-Foulkes estimate = -1326.90638313 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -596.83368447 Ry hartree contribution = 394.20207004 Ry xc contribution = -249.97580041 Ry ewald contribution = -874.29845461 Ry smearing contrib. (-TS) = -0.00051366 Ry convergence has been achieved in 14 iterations Writing output data file BaCrO3.save init_run : 6.10s CPU 6.29s WALL ( 1 calls) electrons : 304.62s CPU 306.93s WALL ( 1 calls) Called by init_run: wfcinit : 5.66s CPU 5.78s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 270.98s CPU 272.92s WALL ( 14 calls) sum_band : 31.65s CPU 31.96s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.11s WALL ( 15 calls) newd : 1.76s CPU 1.79s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.51s WALL ( 406 calls) cegterg : 264.13s CPU 265.96s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.56s WALL ( 196 calls) addusdens : 0.59s CPU 0.59s WALL ( 14 calls) Called by *egterg: h_psi : 158.23s CPU 160.06s WALL ( 1012 calls) s_psi : 13.50s CPU 13.38s WALL ( 1012 calls) g_psi : 0.22s CPU 0.26s WALL ( 802 calls) cdiaghg : 59.95s CPU 60.00s WALL ( 998 calls) cegterg:over : 14.13s CPU 14.14s WALL ( 802 calls) cegterg:upda : 10.69s CPU 10.65s WALL ( 802 calls) cegterg:last : 4.99s CPU 5.02s WALL ( 210 calls) cdiaghg:chol : 3.20s CPU 3.16s WALL ( 998 calls) cdiaghg:inve : 2.55s CPU 2.56s WALL ( 998 calls) cdiaghg:para : 4.92s CPU 4.98s WALL ( 1996 calls) Called by h_psi: h_psi:vloc : 127.81s CPU 129.55s WALL ( 1012 calls) h_psi:vnl : 29.86s CPU 29.94s WALL ( 1012 calls) add_vuspsi : 15.14s CPU 15.20s WALL ( 1012 calls) General routines calbec : 20.06s CPU 20.04s WALL ( 1208 calls) fft : 0.27s CPU 0.26s WALL ( 449 calls) ffts : 0.08s CPU 0.07s WALL ( 116 calls) fftw : 145.06s CPU 146.82s WALL ( 511428 calls) interpolate : 0.15s CPU 0.14s WALL ( 116 calls) Parallel routines fft_scatter : 74.72s CPU 75.90s WALL ( 511993 calls) PWSCF : 5m22.04s CPU 5m27.56s WALL This run was terminated on: 22:38:20 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=