Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:54:38 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 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 33 19 5 3277 1433 209 Max 34 20 6 3294 1456 224 Sum 2407 1393 385 236409 103971 15371 bravais-lattice index = 14 lattice parameter (alat) = 10.3973 a.u. unit-cell volume = 2389.4341 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 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)= 10.397272 celldm(2)= 1.000000 celldm(3)= 2.454744 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 2.454744 ) 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 0.407375 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 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 ) ( -1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( -1.2273719 ) 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 ) ( -1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( -1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( 1.2273719 ) 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 ) ( -1.2273719 ) 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 ) ( -1.2273719 ) 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 0.1357915), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1357915), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1357915), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1357915), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1357915), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1357915), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1357915), 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: 236409 G-vectors FFT dimensions: ( 60, 60, 150) Smooth grid: 103971 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 390, 134) NL pseudopotentials 1.16 Mb ( 195, 390) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3277) G-vector shells 0.01 Mb ( 1505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 390, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.59 Mb ( 390, 2, 134) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.89688, renormalised to 112.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 86.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 24.8 secs total energy = -611.94538011 Ry Harris-Foulkes estimate = -614.48638050 Ry estimated scf accuracy < 3.43952769 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.2 total cpu time spent up to now is 41.3 secs total energy = -612.08252560 Ry Harris-Foulkes estimate = -615.17022605 Ry estimated scf accuracy < 7.22151451 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 52.9 secs total energy = -613.66320339 Ry Harris-Foulkes estimate = -613.74611621 Ry estimated scf accuracy < 0.20497236 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.7 total cpu time spent up to now is 64.3 secs total energy = -613.69339018 Ry Harris-Foulkes estimate = -613.71013982 Ry estimated scf accuracy < 0.04372036 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 7.4 total cpu time spent up to now is 78.5 secs total energy = -613.70218030 Ry Harris-Foulkes estimate = -613.70408102 Ry estimated scf accuracy < 0.00386448 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 6.9 total cpu time spent up to now is 93.2 secs total energy = -613.70300388 Ry Harris-Foulkes estimate = -613.70314332 Ry estimated scf accuracy < 0.00038985 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 103.4 secs total energy = -613.70306840 Ry Harris-Foulkes estimate = -613.70308222 Ry estimated scf accuracy < 0.00003955 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.8 total cpu time spent up to now is 116.2 secs total energy = -613.70308250 Ry Harris-Foulkes estimate = -613.70308311 Ry estimated scf accuracy < 0.00000463 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.9 total cpu time spent up to now is 126.7 secs total energy = -613.70308324 Ry Harris-Foulkes estimate = -613.70308348 Ry estimated scf accuracy < 0.00000173 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 137.3 secs total energy = -613.70308347 Ry Harris-Foulkes estimate = -613.70308346 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-11, avg # of iterations = 3.9 total cpu time spent up to now is 150.6 secs total energy = -613.70308349 Ry Harris-Foulkes estimate = -613.70308349 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-12, avg # of iterations = 3.1 total cpu time spent up to now is 160.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12931 PWs) bands (ev): -19.5872 -19.5872 -19.5339 -19.5339 -19.5323 -19.5323 -19.4766 -19.4766 -18.8655 -18.8655 -18.8637 -18.8637 -12.1585 -12.1585 -12.1585 -12.1585 -10.8417 -10.8417 -10.8409 -10.8409 -10.8332 -10.8332 -10.8327 -10.8327 -6.3149 -6.3149 -6.3080 -6.3080 -6.2126 -6.2126 -6.1522 -6.1522 -5.6334 -5.6334 -5.5714 -5.5714 -4.4903 -4.4903 -4.4755 -4.4755 -4.3978 -4.3978 -4.3823 -4.3823 -4.2814 -4.2814 -4.2464 -4.2464 -4.2434 -4.2434 -4.1216 -4.1216 -3.7139 -3.7139 -3.6539 -3.6539 -3.5690 -3.5690 -3.5386 -3.5386 -0.0318 -0.0318 0.2458 0.2458 0.8342 0.8342 0.8595 0.8595 2.3128 2.3128 2.3200 2.3200 2.4128 2.4128 2.4241 2.4241 2.6984 2.6984 2.7573 2.7573 4.6308 4.6308 4.6543 4.6543 4.7158 4.7158 4.7487 4.7487 5.3198 5.3198 5.3397 5.3397 5.4780 5.4780 5.4932 5.4932 5.9076 5.9076 5.9078 5.9078 6.4264 6.4264 7.1402 7.1402 7.1497 7.1497 7.1861 7.1861 7.2211 7.2211 7.4922 7.4922 9.3561 9.3561 9.3626 9.3626 9.8588 9.8588 10.2902 10.2902 10.3119 10.3119 10.9694 10.9694 11.0069 11.0069 11.2161 11.2161 11.2334 11.2334 11.2504 11.2504 11.6771 11.6772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 13034 PWs) bands (ev): -19.5800 -19.5800 -19.5604 -19.5604 -19.5052 -19.5052 -19.4843 -19.4843 -18.8650 -18.8650 -18.8641 -18.8641 -12.1585 -12.1585 -12.1585 -12.1585 -10.8415 -10.8415 -10.8411 -10.8411 -10.8331 -10.8331 -10.8329 -10.8329 -6.3135 -6.3135 -6.3102 -6.3102 -6.1981 -6.1981 -6.1681 -6.1681 -5.6168 -5.6168 -5.5859 -5.5859 -4.4660 -4.4660 -4.4628 -4.4628 -4.4278 -4.4278 -4.4122 -4.4122 -4.2468 -4.2468 -4.2458 -4.2458 -4.2334 -4.2334 -4.1579 -4.1579 -3.6662 -3.6662 -3.6296 -3.6296 -3.5876 -3.5876 -3.5793 -3.5793 0.0349 0.0349 0.1732 0.1732 0.8423 0.8423 0.8545 0.8545 2.3144 2.3144 2.3180 2.3180 2.4156 2.4156 2.4212 2.4212 2.7122 2.7122 2.7418 2.7418 4.6511 4.6511 4.6769 4.6769 4.6936 4.6936 4.7241 4.7241 5.3252 5.3252 5.3350 5.3350 5.4824 5.4824 5.4900 5.4900 5.9077 5.9077 5.9077 5.9077 6.6516 6.6516 7.1413 7.1413 7.1462 7.1462 7.1703 7.1703 7.1937 7.1937 7.2113 7.2113 9.5262 9.5262 9.5294 9.5294 9.9543 9.9543 9.9621 9.9621 10.1104 10.1104 10.5945 10.5945 11.1318 11.1318 11.1882 11.1882 11.5163 11.5163 11.5744 11.5744 11.9209 11.9210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13009 PWs) bands (ev): -19.5787 -19.5787 -19.5313 -19.5313 -19.5284 -19.5284 -19.4793 -19.4793 -18.8659 -18.8659 -18.8647 -18.8647 -12.1805 -12.1805 -12.1797 -12.1797 -10.8718 -10.8718 -10.8707 -10.8707 -10.8506 -10.8506 -10.8499 -10.8499 -6.3008 -6.3008 -6.2779 -6.2779 -6.1861 -6.1861 -6.1632 -6.1632 -5.6177 -5.6177 -5.5650 -5.5650 -4.4907 -4.4907 -4.4046 -4.4046 -4.3617 -4.3617 -4.3424 -4.3424 -4.2830 -4.2830 -4.2466 -4.2466 -4.1750 -4.1750 -4.1336 -4.1336 -3.6367 -3.6367 -3.5909 -3.5909 -3.5610 -3.5610 -3.5405 -3.5405 0.0314 0.0314 0.2729 0.2729 0.8735 0.8735 0.8964 0.8964 2.2262 2.2262 2.2318 2.2318 2.3337 2.3337 2.3494 2.3494 2.6190 2.6190 2.6954 2.6954 4.6584 4.6584 4.7261 4.7261 4.7518 4.7518 4.7858 4.7858 5.0842 5.0842 5.0902 5.0902 5.3136 5.3136 5.3237 5.3237 5.7850 5.7850 5.7892 5.7892 6.5330 6.5330 7.0517 7.0517 7.0771 7.0771 7.2388 7.2388 7.2403 7.2403 7.5948 7.5948 9.4596 9.4596 9.5561 9.5561 10.0493 10.0493 10.3683 10.3683 10.4808 10.4808 11.0538 11.0538 11.1538 11.1538 11.2045 11.2045 11.4625 11.4625 11.5089 11.5090 11.5971 11.5971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 13041 PWs) bands (ev): -19.5723 -19.5723 -19.5545 -19.5545 -19.5048 -19.5048 -19.4862 -19.4862 -18.8656 -18.8656 -18.8650 -18.8650 -12.1803 -12.1803 -12.1799 -12.1799 -10.8715 -10.8715 -10.8710 -10.8710 -10.8505 -10.8505 -10.8501 -10.8501 -6.2950 -6.2950 -6.2836 -6.2836 -6.1810 -6.1810 -6.1696 -6.1696 -5.6040 -5.6040 -5.5777 -5.5777 -4.4689 -4.4689 -4.4224 -4.4224 -4.3671 -4.3671 -4.3550 -4.3550 -4.2769 -4.2769 -4.2583 -4.2583 -4.1527 -4.1527 -4.1327 -4.1327 -3.6354 -3.6354 -3.5989 -3.5989 -3.5626 -3.5626 -3.5363 -3.5363 0.0898 0.0898 0.2103 0.2103 0.8794 0.8794 0.8907 0.8907 2.2272 2.2272 2.2301 2.2301 2.3375 2.3375 2.3453 2.3453 2.6385 2.6385 2.6766 2.6766 4.6750 4.6750 4.7089 4.7089 4.7587 4.7587 4.7759 4.7759 5.0860 5.0860 5.0890 5.0890 5.3164 5.3164 5.3214 5.3214 5.7860 5.7860 5.7881 5.7881 6.7462 6.7462 7.0372 7.0372 7.0842 7.0842 7.2376 7.2376 7.2383 7.2383 7.3028 7.3028 9.5790 9.5790 9.7173 9.7173 9.8653 9.8653 10.1321 10.1321 10.5521 10.5521 10.8671 10.8671 11.3045 11.3045 11.3882 11.3882 11.5509 11.5509 11.6025 11.6025 11.8187 11.8187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12986 PWs) bands (ev): -19.5597 -19.5597 -19.5282 -19.5282 -19.5188 -19.5188 -19.4867 -19.4867 -18.8669 -18.8669 -18.8666 -18.8666 -12.2265 -12.2265 -12.2247 -12.2247 -10.9335 -10.9335 -10.9305 -10.9305 -10.8769 -10.8769 -10.8761 -10.8761 -6.2807 -6.2807 -6.2228 -6.2228 -6.1982 -6.1982 -6.1473 -6.1473 -5.5727 -5.5727 -5.5396 -5.5396 -4.4469 -4.4469 -4.3953 -4.3953 -4.3257 -4.3257 -4.3027 -4.3027 -4.2414 -4.2414 -4.1803 -4.1803 -4.1186 -4.1186 -4.0707 -4.0707 -3.5570 -3.5570 -3.5020 -3.5020 -3.4505 -3.4505 -3.4280 -3.4280 0.1058 0.1058 0.3160 0.3160 0.9901 0.9901 1.0252 1.0252 1.9826 1.9826 2.0068 2.0068 2.2108 2.2108 2.2331 2.2331 2.5434 2.5434 2.5985 2.5985 4.4697 4.4697 4.4949 4.4949 4.6923 4.6923 4.7256 4.7256 4.8038 4.8038 4.8601 4.8601 5.1032 5.1032 5.1077 5.1077 5.5780 5.5780 5.5915 5.5915 6.6794 6.6794 7.0353 7.0353 7.0928 7.0928 7.3552 7.3552 7.4154 7.4154 7.8189 7.8189 9.6944 9.6944 9.7848 9.7848 10.0826 10.0826 10.8249 10.8249 10.9110 10.9110 10.9306 10.9306 11.1128 11.1128 11.5060 11.5060 11.7680 11.7680 11.7839 11.7839 12.1187 12.1187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 12989 PWs) bands (ev): -19.5549 -19.5549 -19.5421 -19.5421 -19.5047 -19.5047 -19.4916 -19.4916 -18.8668 -18.8668 -18.8667 -18.8667 -12.2261 -12.2261 -12.2251 -12.2251 -10.9328 -10.9328 -10.9313 -10.9313 -10.8767 -10.8767 -10.8763 -10.8763 -6.2715 -6.2715 -6.2468 -6.2468 -6.1759 -6.1759 -6.1547 -6.1547 -5.5645 -5.5645 -5.5480 -5.5480 -4.4359 -4.4359 -4.4034 -4.4034 -4.3466 -4.3466 -4.3010 -4.3010 -4.2211 -4.2211 -4.1593 -4.1593 -4.1281 -4.1281 -4.0885 -4.0885 -3.5438 -3.5438 -3.5171 -3.5171 -3.4425 -3.4425 -3.4320 -3.4320 0.1560 0.1560 0.2608 0.2608 0.9997 0.9997 1.0173 1.0173 1.9881 1.9881 2.0001 2.0001 2.2163 2.2163 2.2275 2.2275 2.5579 2.5579 2.5854 2.5854 4.4759 4.4759 4.4885 4.4885 4.7006 4.7006 4.7172 4.7172 4.8168 4.8168 4.8450 4.8450 5.1043 5.1043 5.1066 5.1066 5.5813 5.5813 5.5880 5.5880 6.8314 6.8314 6.9942 6.9942 7.1765 7.1765 7.3675 7.3675 7.3997 7.3997 7.5421 7.5421 9.7200 9.7200 9.7667 9.7667 10.2125 10.2125 10.5509 10.5509 10.8476 10.8476 10.8847 10.8847 11.5403 11.5403 11.7230 11.7230 11.7619 11.7620 12.0188 12.0191 12.0728 12.0734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13012 PWs) bands (ev): -19.5474 -19.5474 -19.5294 -19.5294 -19.5114 -19.5114 -19.4929 -19.4929 -18.8675 -18.8675 -18.8674 -18.8674 -12.2503 -12.2503 -12.2486 -12.2486 -10.9607 -10.9607 -10.9581 -10.9581 -10.8896 -10.8896 -10.8887 -10.8887 -6.2605 -6.2605 -6.2328 -6.2328 -6.1850 -6.1850 -6.1508 -6.1508 -5.5435 -5.5435 -5.5200 -5.5200 -4.4229 -4.4229 -4.3795 -4.3795 -4.3695 -4.3695 -4.2985 -4.2985 -4.1392 -4.1392 -4.1189 -4.1189 -4.1181 -4.1181 -4.1012 -4.1012 -3.5190 -3.5190 -3.4781 -3.4781 -3.3375 -3.3375 -3.3351 -3.3351 0.1250 0.1250 0.3308 0.3308 1.0874 1.0874 1.0911 1.0911 1.8626 1.8626 1.8846 1.8846 2.1459 2.1459 2.1705 2.1705 2.5328 2.5328 2.5719 2.5719 4.1381 4.1381 4.1847 4.1847 4.7069 4.7069 4.7244 4.7244 4.7628 4.7628 4.8806 4.8806 5.0195 5.0195 5.0205 5.0205 5.4807 5.4807 5.5023 5.5023 6.7177 6.7177 7.0837 7.0837 7.2132 7.2132 7.4266 7.4266 7.5163 7.5163 7.9375 7.9375 9.7043 9.7043 9.8760 9.8760 10.5758 10.5758 10.8883 10.8883 10.9268 10.9268 11.0325 11.0325 11.0539 11.0539 11.2677 11.2677 11.4148 11.4148 11.8151 11.8151 12.1683 12.1683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 12998 PWs) bands (ev): -19.5442 -19.5442 -19.5360 -19.5360 -19.5046 -19.5046 -19.4962 -19.4962 -18.8675 -18.8675 -18.8674 -18.8674 -12.2499 -12.2499 -12.2490 -12.2490 -10.9600 -10.9600 -10.9588 -10.9588 -10.8894 -10.8894 -10.8889 -10.8889 -6.2556 -6.2556 -6.2427 -6.2427 -6.1734 -6.1734 -6.1572 -6.1572 -5.5378 -5.5378 -5.5261 -5.5261 -4.4274 -4.4274 -4.4165 -4.4165 -4.3045 -4.3045 -4.2720 -4.2720 -4.1974 -4.1974 -4.1829 -4.1829 -4.0783 -4.0783 -4.0686 -4.0686 -3.5089 -3.5089 -3.4885 -3.4885 -3.3367 -3.3367 -3.3354 -3.3354 0.1734 0.1734 0.2760 0.2760 1.0909 1.0909 1.0924 1.0924 1.8676 1.8676 1.8786 1.8786 2.1520 2.1520 2.1643 2.1643 2.5422 2.5422 2.5617 2.5617 4.1490 4.1490 4.1721 4.1721 4.7111 4.7111 4.7198 4.7198 4.7927 4.7927 4.8512 4.8512 5.0197 5.0197 5.0202 5.0202 5.4861 5.4861 5.4969 5.4969 6.8591 6.8591 7.0362 7.0362 7.3026 7.3026 7.4449 7.4449 7.4949 7.4949 7.6684 7.6684 9.7497 9.7497 9.8336 9.8336 10.6284 10.6284 10.7724 10.7724 10.8726 10.8726 10.9603 10.9603 11.2183 11.2183 11.4377 11.4377 11.5798 11.5798 12.0302 12.0302 12.0760 12.0760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13007 PWs) bands (ev): -19.5648 -19.5648 -19.5286 -19.5286 -19.5216 -19.5216 -19.4845 -19.4845 -18.8666 -18.8666 -18.8661 -18.8661 -12.2150 -12.2150 -12.2117 -12.2117 -10.9475 -10.9475 -10.9395 -10.9395 -10.8462 -10.8462 -10.8425 -10.8425 -6.2889 -6.2889 -6.2340 -6.2340 -6.1897 -6.1897 -6.1524 -6.1524 -5.5888 -5.5888 -5.5415 -5.5415 -4.4536 -4.4536 -4.4085 -4.4085 -4.3185 -4.3185 -4.3024 -4.3024 -4.2709 -4.2709 -4.1997 -4.1997 -4.1400 -4.1400 -4.0672 -4.0672 -3.5704 -3.5704 -3.5220 -3.5220 -3.4980 -3.4980 -3.4676 -3.4676 0.0976 0.0976 0.3088 0.3088 0.9479 0.9479 0.9902 0.9902 2.0204 2.0204 2.0402 2.0402 2.2753 2.2753 2.2948 2.2948 2.5556 2.5556 2.6135 2.6135 4.6543 4.6543 4.6690 4.6690 4.7028 4.7028 4.7420 4.7420 4.7927 4.7927 4.8339 4.8339 5.1233 5.1233 5.1642 5.1642 5.5907 5.5907 5.6091 5.6091 6.6899 6.6899 7.0138 7.0138 7.0670 7.0670 7.2736 7.2736 7.3608 7.3608 7.7596 7.7596 9.6240 9.6240 9.8798 9.8798 9.9346 9.9346 10.5768 10.5768 11.0060 11.0060 11.0547 11.0547 11.1226 11.1226 11.3712 11.3712 11.6286 11.6287 11.8726 11.8726 11.9843 11.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 12999 PWs) bands (ev): -19.5596 -19.5596 -19.5453 -19.5453 -19.5047 -19.5047 -19.4899 -19.4899 -18.8665 -18.8665 -18.8663 -18.8663 -12.2148 -12.2148 -12.2119 -12.2119 -10.9473 -10.9473 -10.9397 -10.9397 -10.8461 -10.8461 -10.8425 -10.8425 -6.2818 -6.2818 -6.2494 -6.2494 -6.1754 -6.1754 -6.1585 -6.1585 -5.5822 -5.5822 -5.5480 -5.5480 -4.4366 -4.4366 -4.4005 -4.4005 -4.3709 -4.3709 -4.3234 -4.3234 -4.2241 -4.2241 -4.1783 -4.1783 -4.1385 -4.1385 -4.0881 -4.0881 -3.5712 -3.5712 -3.5348 -3.5348 -3.4836 -3.4836 -3.4689 -3.4689 0.1485 0.1485 0.2540 0.2540 0.9583 0.9583 0.9796 0.9796 2.0205 2.0205 2.0384 2.0384 2.2765 2.2765 2.2936 2.2936 2.5698 2.5698 2.6025 2.6025 4.6546 4.6546 4.6692 4.6692 4.7067 4.7067 4.7365 4.7365 4.7995 4.7995 4.8241 4.8241 5.1235 5.1235 5.1642 5.1642 5.5910 5.5910 5.6089 5.6089 6.8842 6.8842 7.0189 7.0189 7.0716 7.0716 7.2542 7.2542 7.3564 7.3564 7.4952 7.4952 9.6820 9.6820 9.8078 9.8078 10.0711 10.0711 10.3840 10.3840 10.9111 10.9111 11.0288 11.0288 11.4544 11.4544 11.4874 11.4874 11.7851 11.7851 11.8196 11.8196 11.9307 11.9307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12997 PWs) bands (ev): -19.5475 -19.5475 -19.5293 -19.5293 -19.5114 -19.5114 -19.4929 -19.4929 -18.8675 -18.8675 -18.8673 -18.8673 -12.2502 -12.2502 -12.2443 -12.2443 -11.0240 -11.0240 -11.0087 -11.0087 -10.8368 -10.8368 -10.8290 -10.8290 -6.2733 -6.2733 -6.2182 -6.2182 -6.1911 -6.1911 -6.1506 -6.1506 -5.5578 -5.5578 -5.4947 -5.4947 -4.4261 -4.4261 -4.3907 -4.3907 -4.3589 -4.3589 -4.2905 -4.2905 -4.2037 -4.2037 -4.1670 -4.1670 -4.0727 -4.0727 -4.0397 -4.0397 -3.5333 -3.5333 -3.4504 -3.4504 -3.3600 -3.3600 -3.3507 -3.3507 0.1440 0.1440 0.3387 0.3387 1.0654 1.0654 1.1048 1.1048 1.8107 1.8107 1.8353 1.8353 2.2263 2.2263 2.2341 2.2341 2.5286 2.5286 2.5640 2.5640 4.2314 4.2314 4.2463 4.2463 4.7073 4.7073 4.7492 4.7492 4.7808 4.7808 4.8473 4.8473 4.9615 4.9615 4.9964 4.9964 5.3953 5.3953 5.4143 5.4143 6.8142 6.8142 7.1331 7.1331 7.1589 7.1589 7.3402 7.3402 7.4394 7.4394 7.9148 7.9148 9.8295 9.8295 9.9194 9.9194 10.5438 10.5438 10.6014 10.6014 10.9315 10.9315 10.9729 10.9729 11.0231 11.0231 11.3580 11.3580 11.4724 11.4724 12.1154 12.1154 12.2496 12.2497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 12990 PWs) bands (ev): -19.5443 -19.5443 -19.5360 -19.5360 -19.5046 -19.5046 -19.4962 -19.4962 -18.8674 -18.8674 -18.8674 -18.8674 -12.2501 -12.2501 -12.2444 -12.2444 -11.0240 -11.0240 -11.0088 -11.0088 -10.8368 -10.8368 -10.8291 -10.8291 -6.2710 -6.2710 -6.2277 -6.2277 -6.1784 -6.1784 -6.1559 -6.1559 -5.5563 -5.5563 -5.4965 -5.4965 -4.4272 -4.4272 -4.4116 -4.4116 -4.3318 -4.3318 -4.2632 -4.2632 -4.2352 -4.2352 -4.1675 -4.1675 -4.0883 -4.0883 -4.0246 -4.0246 -3.5327 -3.5327 -3.4506 -3.4506 -3.3593 -3.3593 -3.3516 -3.3516 0.1904 0.1904 0.2877 0.2877 1.0760 1.0760 1.0961 1.0961 1.8162 1.8162 1.8285 1.8285 2.2268 2.2268 2.2342 2.2342 2.5306 2.5306 2.5633 2.5633 4.2340 4.2340 4.2429 4.2429 4.7190 4.7190 4.7469 4.7469 4.7900 4.7900 4.8253 4.8253 4.9620 4.9620 4.9966 4.9966 5.3964 5.3964 5.4147 5.4147 6.9667 6.9667 7.1042 7.1042 7.2222 7.2222 7.3530 7.3530 7.4283 7.4283 7.6378 7.6378 9.8470 9.8470 9.8898 9.8898 10.6084 10.6084 10.6860 10.6860 10.7970 10.7970 10.9012 10.9012 11.2393 11.2393 11.4161 11.4161 11.5137 11.5137 11.8962 11.8962 12.2224 12.2225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13002 PWs) bands (ev): -19.5357 -19.5357 -19.5356 -19.5356 -19.5019 -19.5019 -19.5019 -19.5019 -18.8678 -18.8678 -18.8676 -18.8676 -12.2611 -12.2611 -12.2524 -12.2524 -11.0763 -11.0763 -11.0569 -11.0569 -10.8069 -10.8069 -10.7986 -10.7986 -6.2738 -6.2738 -6.2165 -6.2165 -6.1843 -6.1843 -6.1574 -6.1574 -5.5503 -5.5503 -5.4614 -5.4614 -4.4364 -4.4364 -4.3802 -4.3802 -4.3514 -4.3514 -4.2805 -4.2805 -4.2124 -4.2124 -4.1899 -4.1899 -4.0263 -4.0263 -4.0178 -4.0178 -3.5268 -3.5268 -3.3708 -3.3708 -3.3614 -3.3614 -3.3158 -3.3158 0.1757 0.1757 0.3542 0.3542 1.1232 1.1232 1.1309 1.1309 1.7315 1.7315 1.7373 1.7373 2.2349 2.2349 2.2597 2.2597 2.5127 2.5127 2.5585 2.5585 4.1586 4.1586 4.1790 4.1790 4.7398 4.7398 4.7419 4.7419 4.7765 4.7765 4.8193 4.8193 4.8537 4.8537 4.9046 4.9046 5.2553 5.2553 5.2853 5.2853 6.9544 6.9544 7.2387 7.2387 7.2584 7.2584 7.2793 7.2793 7.2946 7.2946 7.9430 7.9430 10.1262 10.1262 10.1421 10.1421 10.4090 10.4090 10.4413 10.4413 10.7485 10.7485 11.0318 11.0318 11.0401 11.0401 11.0413 11.0413 11.9232 11.9232 11.9584 11.9585 12.2557 12.2588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1358 ( 13020 PWs) bands (ev): -19.5357 -19.5357 -19.5356 -19.5356 -19.5019 -19.5019 -19.5019 -19.5019 -18.8677 -18.8677 -18.8676 -18.8676 -12.2611 -12.2611 -12.2524 -12.2524 -11.0763 -11.0763 -11.0569 -11.0569 -10.8069 -10.8069 -10.7986 -10.7986 -6.2732 -6.2732 -6.2167 -6.2167 -6.1842 -6.1842 -6.1581 -6.1581 -5.5497 -5.5497 -5.4623 -5.4623 -4.4349 -4.4349 -4.4091 -4.4091 -4.3107 -4.3107 -4.2796 -4.2796 -4.2150 -4.2150 -4.1910 -4.1910 -4.0682 -4.0682 -3.9865 -3.9865 -3.5266 -3.5266 -3.3705 -3.3705 -3.3617 -3.3617 -3.3160 -3.3160 0.2185 0.2185 0.3080 0.3080 1.1237 1.1237 1.1316 1.1316 1.7304 1.7304 1.7363 1.7363 2.2367 2.2367 2.2592 2.2592 2.5132 2.5132 2.5588 2.5588 4.1636 4.1636 4.1742 4.1742 4.7397 4.7397 4.7419 4.7419 4.7762 4.7762 4.8178 4.8178 4.8538 4.8538 4.9049 4.9049 5.2567 5.2567 5.2866 5.2866 7.1620 7.1620 7.1981 7.1981 7.2362 7.2362 7.2967 7.2967 7.3358 7.3358 7.6466 7.6466 10.1059 10.1059 10.1170 10.1170 10.4313 10.4313 10.4697 10.4697 10.8825 10.8825 11.0059 11.0059 11.1301 11.1301 11.1387 11.1387 11.6483 11.6483 11.6818 11.6818 12.4549 12.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.4738 ev ! total energy = -613.70308349 Ry Harris-Foulkes estimate = -613.70308349 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -197.35217795 Ry hartree contribution = 155.51823648 Ry xc contribution = -182.19158663 Ry ewald contribution = -389.67755539 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba3BPO3.save init_run : 3.71s CPU 4.43s WALL ( 1 calls) electrons : 151.70s CPU 154.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.12s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 132.65s CPU 133.63s WALL ( 12 calls) sum_band : 16.64s CPU 16.79s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.13s WALL ( 13 calls) newd : 2.21s CPU 2.28s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.23s WALL ( 350 calls) cegterg : 129.40s CPU 130.27s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.86s WALL ( 168 calls) addusdens : 1.31s CPU 1.32s WALL ( 12 calls) Called by *egterg: h_psi : 72.30s CPU 73.04s WALL ( 988 calls) s_psi : 5.96s CPU 6.11s WALL ( 988 calls) g_psi : 0.09s CPU 0.10s WALL ( 806 calls) cdiaghg : 40.03s CPU 40.18s WALL ( 974 calls) cegterg:over : 5.49s CPU 5.48s WALL ( 806 calls) cegterg:upda : 4.11s CPU 4.07s WALL ( 806 calls) cegterg:last : 1.30s CPU 1.28s WALL ( 168 calls) cdiaghg:chol : 1.70s CPU 1.67s WALL ( 974 calls) cdiaghg:inve : 1.35s CPU 1.38s WALL ( 974 calls) cdiaghg:para : 2.89s CPU 2.92s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 59.45s CPU 60.26s WALL ( 988 calls) h_psi:vnl : 12.71s CPU 12.63s WALL ( 988 calls) add_vuspsi : 6.44s CPU 6.41s WALL ( 988 calls) General routines calbec : 8.49s CPU 8.42s WALL ( 1156 calls) fft : 0.39s CPU 0.39s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 67.10s CPU 68.03s WALL ( 300748 calls) interpolate : 0.14s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 45.19s CPU 46.00s WALL ( 301235 calls) PWSCF : 2m43.52s CPU 2m50.19s WALL This run was terminated on: 23:57:28 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=