Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33:42 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 16 4 3701 1090 162 Max 38 17 5 3718 1113 185 Sum 1309 583 163 133557 39611 6253 bravais-lattice index = 14 lattice parameter (alat) = 6.7178 a.u. unit-cell volume = 907.6674 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 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)= 6.717787 celldm(2)= 1.000000 celldm(3)= 3.457144 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 3.457144 ) 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 0.289256 ) PseudoPot. # 1 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 O 6.00 15.99940 O( 1.00) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 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 ) ( -1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( -1.7285718 ) 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 ) ( -1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( -1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( 1.7285718 ) 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 ) ( -1.7285718 ) 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 ) ( -1.7285718 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0964187), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0964187), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0964187), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0964187), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0964187), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0964187), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0964187), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0964187), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0964187), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0964187), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 133557 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 39611 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 296, 82) NL pseudopotentials 0.43 Mb ( 148, 192) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3718) G-vector shells 0.01 Mb ( 1751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 296, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.24 Mb ( 10125, 8) Initial potential from superposition of free atoms starting charge 67.99164, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.8 secs total energy = -465.87850289 Ry Harris-Foulkes estimate = -468.21717408 Ry estimated scf accuracy < 2.91744941 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.1 total cpu time spent up to now is 13.5 secs total energy = -465.56876467 Ry Harris-Foulkes estimate = -469.48966884 Ry estimated scf accuracy < 9.99017560 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.4 total cpu time spent up to now is 18.9 secs total energy = -467.55724273 Ry Harris-Foulkes estimate = -467.59101495 Ry estimated scf accuracy < 0.11794108 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.6 total cpu time spent up to now is 23.5 secs total energy = -467.56759909 Ry Harris-Foulkes estimate = -467.57952297 Ry estimated scf accuracy < 0.03204691 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 3.4 total cpu time spent up to now is 27.7 secs total energy = -467.57369779 Ry Harris-Foulkes estimate = -467.57379650 Ry estimated scf accuracy < 0.00034113 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.02E-07, avg # of iterations = 5.8 total cpu time spent up to now is 34.6 secs total energy = -467.57422284 Ry Harris-Foulkes estimate = -467.57442627 Ry estimated scf accuracy < 0.00047446 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 5.3 total cpu time spent up to now is 39.2 secs total energy = -467.57426105 Ry Harris-Foulkes estimate = -467.57428798 Ry estimated scf accuracy < 0.00004702 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 5.0 total cpu time spent up to now is 45.5 secs total energy = -467.57428317 Ry Harris-Foulkes estimate = -467.57429720 Ry estimated scf accuracy < 0.00002775 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.2 total cpu time spent up to now is 48.9 secs total energy = -467.57428665 Ry Harris-Foulkes estimate = -467.57428716 Ry estimated scf accuracy < 0.00000102 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 4.5 total cpu time spent up to now is 55.5 secs total energy = -467.57428911 Ry Harris-Foulkes estimate = -467.57428983 Ry estimated scf accuracy < 0.00000263 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.5 total cpu time spent up to now is 58.6 secs total energy = -467.57428882 Ry Harris-Foulkes estimate = -467.57428919 Ry estimated scf accuracy < 0.00000098 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 63.0 secs total energy = -467.57428913 Ry Harris-Foulkes estimate = -467.57428913 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 4.5 total cpu time spent up to now is 68.3 secs total energy = -467.57428914 Ry Harris-Foulkes estimate = -467.57428914 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 1.0 total cpu time spent up to now is 71.3 secs total energy = -467.57428913 Ry Harris-Foulkes estimate = -467.57428914 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 3.4 total cpu time spent up to now is 75.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5001 PWs) bands (ev): -32.4064 -32.4064 -32.4064 -32.4064 -13.4831 -13.4831 -13.4737 -13.4737 -12.2104 -12.2104 -12.1964 -12.1964 -11.7359 -11.7359 -11.7358 -11.7358 -9.2781 -9.2781 -9.0516 -9.0516 -8.1087 -8.1087 -7.8533 -7.8533 2.3235 2.3235 3.4318 3.4318 4.0866 4.0866 4.1323 4.1323 4.2286 4.2286 4.6879 4.6879 4.6956 4.6956 4.7058 4.7058 4.8890 4.8890 5.1635 5.1635 5.4380 5.4380 5.6027 5.6027 5.7400 5.7400 6.0300 6.0300 6.7218 6.7218 6.7908 6.7908 6.8450 6.8450 6.9737 6.9737 6.9817 6.9817 7.5209 7.5209 7.9714 7.9714 8.3861 8.3861 10.9982 10.9982 12.3631 12.3631 12.4075 12.4075 13.5454 13.5454 13.5519 13.5519 13.5539 13.5539 13.5591 13.5591 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 0.0000 0.0000 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 0.0964 ( 4965 PWs) bands (ev): -32.4064 -32.4064 -32.4064 -32.4064 -13.4807 -13.4807 -13.4761 -13.4761 -12.2069 -12.2069 -12.2000 -12.2000 -11.7359 -11.7359 -11.7358 -11.7358 -9.2291 -9.2291 -9.1175 -9.1175 -8.0355 -8.0355 -7.9095 -7.9095 2.4964 2.4964 2.9690 2.9690 4.1644 4.1644 4.3051 4.3051 4.3794 4.3794 4.5153 4.5153 4.7053 4.7053 4.8831 4.8831 4.8935 4.8935 5.3721 5.3721 5.4248 5.4248 5.5580 5.5580 5.6587 5.6587 6.1294 6.1294 6.1740 6.1740 6.4741 6.4741 6.9757 6.9757 6.9797 6.9797 7.3730 7.3730 7.8081 7.8081 7.8404 7.8404 8.2320 8.2320 11.2655 11.2655 11.8424 11.8424 12.8828 12.8828 13.5164 13.5165 13.5498 13.5498 13.5563 13.5563 13.5566 13.5566 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 0.0000 0.0000 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 0.1443-0.0000 ( 4959 PWs) bands (ev): -32.3964 -32.3964 -32.3963 -32.3963 -13.4996 -13.4996 -13.4931 -13.4931 -12.2742 -12.2742 -12.2640 -12.2640 -11.8684 -11.8684 -11.8657 -11.8657 -9.0185 -9.0185 -8.7951 -8.7951 -8.2162 -8.2162 -7.9666 -7.9666 2.4351 2.4351 3.2730 3.2730 4.0930 4.0930 4.2480 4.2480 4.2651 4.2651 4.6507 4.6507 4.8154 4.8154 5.0318 5.0318 5.0623 5.0623 5.1378 5.1378 5.5312 5.5312 5.5852 5.5852 5.9011 5.9011 5.9721 5.9721 6.4285 6.4285 6.6537 6.6537 6.9510 6.9510 7.0180 7.0180 7.0447 7.0447 7.5398 7.5398 7.8687 7.8687 8.2987 8.2987 11.2006 11.2006 12.1650 12.1650 12.7265 12.7265 13.3715 13.3715 13.5214 13.5214 13.7643 13.7643 13.7812 13.7812 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 0.0000 0.0000 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 0.1443 0.0964 ( 4956 PWs) bands (ev): -32.3964 -32.3964 -32.3963 -32.3963 -13.4980 -13.4980 -13.4947 -13.4947 -12.2717 -12.2717 -12.2666 -12.2666 -11.8677 -11.8677 -11.8663 -11.8663 -8.9734 -8.9734 -8.8651 -8.8651 -8.1397 -8.1397 -8.0183 -8.0183 2.5818 2.5818 2.9649 2.9649 4.1730 4.1730 4.3283 4.3283 4.3655 4.3655 4.5208 4.5208 4.7899 4.7899 5.0231 5.0231 5.1209 5.1209 5.4088 5.4088 5.4621 5.4621 5.6845 5.6845 5.7497 5.7497 6.0517 6.0517 6.1818 6.1818 6.3614 6.3614 7.0172 7.0172 7.0178 7.0178 7.3139 7.3139 7.6978 7.6978 7.8052 7.8052 8.1525 8.1525 11.4168 11.4168 11.8657 11.8657 13.0575 13.0575 13.3915 13.3915 13.4658 13.4658 13.7436 13.7436 13.7708 13.7708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4953 PWs) bands (ev): -32.3720 -32.3720 -32.3720 -32.3720 -13.5947 -13.5947 -13.5917 -13.5917 -12.4445 -12.4445 -12.4400 -12.4400 -11.9849 -11.9849 -11.9827 -11.9827 -8.7053 -8.7053 -8.4835 -8.4835 -8.2871 -8.2871 -8.0565 -8.0565 2.6768 2.6768 3.1208 3.1208 4.0602 4.0602 4.3429 4.3429 4.3894 4.3894 4.7628 4.7628 4.9322 4.9322 5.0928 5.0928 5.2654 5.2654 5.3569 5.3569 5.5373 5.5373 5.7390 5.7390 5.8290 5.8290 6.3684 6.3684 6.4243 6.4243 6.4728 6.4728 7.0837 7.0837 7.2018 7.2018 7.3253 7.3253 7.6185 7.6185 7.7501 7.7501 8.1416 8.1416 11.5722 11.5722 11.7570 11.7570 12.9546 12.9546 13.3929 13.3929 13.5840 13.5840 13.9379 13.9379 14.2788 14.2788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0964 ( 4945 PWs) bands (ev): -32.3720 -32.3720 -32.3720 -32.3720 -13.5939 -13.5939 -13.5924 -13.5924 -12.4433 -12.4433 -12.4411 -12.4411 -11.9844 -11.9844 -11.9832 -11.9832 -8.6671 -8.6671 -8.5672 -8.5672 -8.2012 -8.2012 -8.0969 -8.0969 2.7625 2.7625 2.9745 2.9745 4.2002 4.2002 4.4355 4.4355 4.5069 4.5069 4.5606 4.5606 4.7116 4.7116 4.9938 4.9938 5.3112 5.3112 5.4474 5.4474 5.6380 5.6380 5.8136 5.8136 5.8832 5.8832 6.1833 6.1833 6.4473 6.4473 6.4763 6.4763 7.1581 7.1581 7.1989 7.1989 7.3910 7.3910 7.5463 7.5463 7.7979 7.7979 8.0265 8.0265 11.6370 11.6370 11.7284 11.7284 13.0705 13.0705 13.2920 13.2920 13.6922 13.6922 13.8775 13.8775 14.2914 14.2914 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 0.0000 0.0000 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 0.4330-0.0000 ( 4934 PWs) bands (ev): -32.3474 -32.3474 -32.3474 -32.3474 -13.7651 -13.7651 -13.7568 -13.7568 -12.5519 -12.5519 -12.5439 -12.5439 -11.9852 -11.9852 -11.9829 -11.9829 -8.9331 -8.9331 -8.6974 -8.6974 -7.9475 -7.9475 -7.6955 -7.6955 2.7946 2.7946 3.2013 3.2013 3.7717 3.7717 4.3647 4.3647 4.4762 4.4762 4.8745 4.8745 4.9677 4.9677 5.0809 5.0809 5.3381 5.3381 5.4755 5.4755 5.5315 5.5315 5.7376 5.7376 5.7730 5.7730 6.3267 6.3267 6.8912 6.8912 6.9985 6.9985 7.2050 7.2050 7.4500 7.4500 7.8145 7.8145 7.9470 7.9470 8.0763 8.0763 8.0931 8.0931 11.3616 11.3616 11.8050 11.8050 12.8917 12.8917 13.2701 13.2701 13.3898 13.3898 13.7945 13.7945 14.6007 14.6007 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 0.0000 0.0000 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 0.4330 0.0964 ( 4928 PWs) bands (ev): -32.3474 -32.3474 -32.3474 -32.3474 -13.7631 -13.7631 -13.7589 -13.7589 -12.5500 -12.5500 -12.5460 -12.5460 -11.9846 -11.9846 -11.9835 -11.9835 -8.8838 -8.8838 -8.7686 -8.7686 -7.8723 -7.8723 -7.7489 -7.7489 2.8642 2.8642 3.0490 3.0490 4.0050 4.0050 4.3289 4.3289 4.5566 4.5566 4.7110 4.7110 4.7826 4.7826 4.8775 4.8775 5.4607 5.4607 5.5031 5.5031 5.7416 5.7416 5.8609 5.8609 5.8916 5.8916 6.1252 6.1252 6.8870 6.8870 6.9479 6.9479 7.2847 7.2847 7.3898 7.3898 7.8469 7.8469 7.9471 7.9471 8.0394 8.0394 8.0657 8.0657 11.4784 11.4784 11.6969 11.6969 12.9923 12.9923 13.1747 13.1747 13.4796 13.4796 13.6978 13.6978 14.7708 14.7708 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 0.0000 0.0000 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 ( 4940 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.8496 -13.8496 -13.8395 -13.8395 -12.5772 -12.5772 -12.5681 -12.5681 -11.9648 -11.9648 -11.9644 -11.9644 -9.0622 -9.0622 -8.8256 -8.8256 -7.7905 -7.7905 -7.5312 -7.5312 2.7970 2.7970 3.2974 3.2974 3.5910 3.5910 4.4786 4.4786 4.4791 4.4791 4.7503 4.7503 4.9073 4.9073 5.1000 5.1000 5.4168 5.4168 5.4998 5.4998 5.5488 5.5488 5.7160 5.7160 5.9222 5.9222 6.3092 6.3092 6.8998 6.8998 7.2052 7.2052 7.2557 7.2557 7.5789 7.5789 7.8027 7.8027 8.1356 8.1356 8.5204 8.5204 8.6729 8.6729 11.1527 11.1527 11.7275 11.7275 12.7395 12.7395 12.8636 12.8636 13.3779 13.3779 13.6249 13.6249 13.8250 13.8250 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 0.0000 0.0000 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 0.0964 ( 4936 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.8471 -13.8471 -13.8420 -13.8420 -12.5750 -12.5750 -12.5704 -12.5704 -11.9647 -11.9647 -11.9645 -11.9645 -9.0108 -9.0108 -8.8941 -8.8941 -7.7164 -7.7164 -7.5884 -7.5884 2.8783 2.8783 3.0929 3.0929 3.8504 3.8504 4.2254 4.2254 4.5792 4.5792 4.7617 4.7617 4.8388 4.8388 4.9955 4.9955 5.4883 5.4883 5.4992 5.4992 5.7074 5.7074 5.8482 5.8482 5.9160 5.9160 6.1252 6.1252 6.9798 6.9798 7.1436 7.1436 7.3274 7.3274 7.4714 7.4714 7.8750 7.8750 8.0304 8.0304 8.5833 8.5833 8.6513 8.6513 11.2766 11.2766 11.5538 11.5538 12.7838 12.7838 12.8593 12.8593 13.4366 13.4366 13.5721 13.5721 14.1093 14.1093 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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 4943 PWs) bands (ev): -32.3792 -32.3792 -32.3791 -32.3791 -13.5537 -13.5537 -13.5518 -13.5518 -12.3904 -12.3904 -12.3871 -12.3871 -11.9864 -11.9864 -11.9858 -11.9858 -8.6643 -8.6643 -8.4714 -8.4714 -8.3504 -8.3504 -8.1416 -8.1416 2.6228 2.6228 3.1336 3.1336 4.1132 4.1132 4.3216 4.3216 4.3711 4.3711 4.7182 4.7182 4.9304 4.9304 4.9804 4.9804 5.2797 5.2797 5.3172 5.3172 5.5603 5.5603 5.8560 5.8560 5.9062 5.9062 6.0821 6.0821 6.2576 6.2576 6.4861 6.4861 7.0754 7.0754 7.1286 7.1286 7.2144 7.2144 7.6018 7.6018 7.7612 7.7612 8.1708 8.1708 11.4965 11.4965 11.8636 11.8636 13.1775 13.1775 13.2430 13.2430 13.5092 13.5092 13.8370 13.8370 14.1558 14.1558 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 0.0000 0.0000 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 = 0.1250 0.2165 0.0964 ( 4940 PWs) bands (ev): -32.3791 -32.3791 -32.3791 -32.3791 -13.5535 -13.5535 -13.5521 -13.5521 -12.3901 -12.3901 -12.3874 -12.3874 -11.9863 -11.9863 -11.9860 -11.9860 -8.6339 -8.6339 -8.5483 -8.5483 -8.2695 -8.2695 -8.1761 -8.1761 2.7226 2.7226 2.9674 2.9674 4.1992 4.1992 4.3694 4.3694 4.4863 4.4863 4.5857 4.5857 4.7275 4.7275 5.0715 5.0715 5.2719 5.2719 5.4372 5.4372 5.5715 5.5715 5.7922 5.7922 5.9187 5.9187 6.1293 6.1293 6.2618 6.2618 6.3684 6.3684 7.1057 7.1057 7.1275 7.1275 7.3390 7.3390 7.5738 7.5738 7.7874 7.7874 8.0461 8.0461 11.6040 11.6040 11.7848 11.7848 13.2930 13.2930 13.3443 13.3443 13.4665 13.4665 13.7273 13.7273 14.1615 14.1615 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 0.0000 0.0000 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 = 0.1250 0.3608-0.0000 ( 4932 PWs) bands (ev): -32.3546 -32.3546 -32.3546 -32.3546 -13.6853 -13.6853 -13.6798 -13.6798 -12.5226 -12.5226 -12.5148 -12.5148 -12.0578 -12.0578 -12.0535 -12.0535 -8.6827 -8.6827 -8.4501 -8.4501 -8.1862 -8.1862 -7.9484 -7.9484 2.8494 2.8494 3.0965 3.0965 4.0335 4.0335 4.2469 4.2469 4.4876 4.4876 4.8305 4.8305 5.0090 5.0090 5.0287 5.0287 5.3461 5.3461 5.4869 5.4869 5.5345 5.5345 5.7719 5.7719 5.8462 5.8462 6.2156 6.2156 6.6314 6.6314 6.7931 6.7931 7.2134 7.2134 7.3361 7.3361 7.5874 7.5874 7.8220 7.8220 7.9117 7.9117 8.0432 8.0432 11.5542 11.5542 11.8261 11.8261 13.1306 13.1306 13.3985 13.3985 13.5221 13.5221 13.6084 13.6084 14.5528 14.5528 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 0.0000 0.0000 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 = 0.1250 0.3608 0.0964 ( 4943 PWs) bands (ev): -32.3546 -32.3546 -32.3546 -32.3546 -13.6843 -13.6843 -13.6808 -13.6808 -12.5219 -12.5219 -12.5155 -12.5155 -12.0567 -12.0567 -12.0546 -12.0546 -8.6422 -8.6422 -8.5317 -8.5317 -8.1032 -8.1032 -7.9904 -7.9904 2.8951 2.8951 3.0140 3.0140 4.1959 4.1959 4.3209 4.3209 4.5559 4.5559 4.6780 4.6780 4.7587 4.7587 4.8379 4.8379 5.4293 5.4293 5.5433 5.5433 5.7350 5.7350 5.8419 5.8419 5.9345 5.9345 6.0788 6.0788 6.6739 6.6739 6.7626 6.7626 7.2266 7.2266 7.2891 7.2891 7.6612 7.6612 7.7825 7.7825 7.9058 7.9058 7.9775 7.9775 11.6315 11.6315 11.7667 11.7667 13.2147 13.2147 13.3562 13.3562 13.5590 13.5590 13.6177 13.6177 14.5693 14.5699 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 4933 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.8052 -13.8052 -13.7964 -13.7964 -12.5895 -12.5895 -12.5789 -12.5789 -12.0621 -12.0621 -12.0589 -12.0589 -8.8684 -8.8684 -8.6322 -8.6322 -7.9221 -7.9221 -7.6684 -7.6684 2.8896 2.8896 3.2398 3.2398 3.7625 3.7625 4.3340 4.3340 4.5985 4.5985 4.7856 4.7856 4.8665 4.8665 5.1666 5.1666 5.2890 5.2890 5.4916 5.4916 5.5648 5.5648 5.7837 5.7837 6.0175 6.0175 6.1789 6.1789 6.9197 6.9197 7.0946 7.0946 7.2394 7.2394 7.4652 7.4652 7.8076 7.8076 8.0599 8.0599 8.3902 8.3902 8.5032 8.5032 11.5186 11.5186 11.8389 11.8389 13.0496 13.0496 13.1413 13.1413 13.2346 13.2346 13.7449 13.7449 13.9322 13.9322 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 0.0000 0.0000 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 = 0.1250 0.5052 0.0964 ( 4942 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.8034 -13.8034 -13.7983 -13.7983 -12.5883 -12.5883 -12.5801 -12.5801 -12.0613 -12.0613 -12.0596 -12.0596 -8.8202 -8.8202 -8.7033 -8.7033 -7.8465 -7.8465 -7.7212 -7.7212 2.9517 2.9517 3.1134 3.1134 3.9557 3.9557 4.2626 4.2626 4.5611 4.5611 4.6866 4.6866 4.8552 4.8552 5.0017 5.0017 5.4597 5.4597 5.5331 5.5331 5.6965 5.6965 5.8470 5.8470 5.9816 5.9816 6.0832 6.0832 6.9532 6.9532 7.0628 7.0628 7.2779 7.2779 7.4124 7.4124 7.8330 7.8330 7.9809 7.9809 8.4374 8.4374 8.4883 8.4883 11.5996 11.5996 11.7585 11.7585 13.0112 13.0112 13.0591 13.0591 13.3875 13.3875 13.6287 13.6287 14.2629 14.2629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4939 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.7561 -13.7561 -13.7492 -13.7492 -12.6076 -12.6076 -12.5945 -12.5945 -12.1537 -12.1537 -12.1484 -12.1484 -8.5962 -8.5962 -8.3589 -8.3589 -8.1348 -8.1348 -7.8915 -7.8915 3.0708 3.0708 3.0941 3.0941 4.0147 4.0147 4.2949 4.2949 4.4914 4.4914 4.7530 4.7530 4.9147 4.9147 5.2637 5.2637 5.3609 5.3609 5.3898 5.3898 5.5155 5.5155 5.7929 5.7929 5.9634 5.9634 6.2415 6.2415 6.8907 6.8907 7.0129 7.0129 7.1813 7.1813 7.3572 7.3572 7.7953 7.7953 7.9744 7.9744 8.3349 8.3349 8.3665 8.3665 11.8954 11.8954 11.9028 11.9028 12.9908 12.9908 13.3882 13.3882 13.5476 13.5476 13.5604 13.5604 14.4287 14.4287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0964 ( 4932 PWs) bands (ev): -32.3372 -32.3372 -32.3372 -32.3372 -13.7554 -13.7554 -13.7499 -13.7499 -12.6074 -12.6074 -12.5947 -12.5947 -12.1528 -12.1528 -12.1493 -12.1493 -8.5595 -8.5595 -8.4399 -8.4399 -8.0517 -8.0517 -7.9303 -7.9303 3.0644 3.0644 3.0863 3.0863 4.1283 4.1283 4.3020 4.3020 4.5221 4.5221 4.6307 4.6307 4.8271 4.8271 5.0094 5.0094 5.4472 5.4472 5.5089 5.5089 5.6992 5.6992 5.8187 5.8187 6.0059 6.0059 6.1568 6.1568 6.8717 6.8717 6.9810 6.9810 7.2080 7.2080 7.3645 7.3645 7.7759 7.7759 7.9372 7.9372 8.3524 8.3524 8.3675 8.3675 11.8937 11.8937 11.9001 11.9001 13.0762 13.0762 13.2609 13.2609 13.5605 13.5605 13.6071 13.6071 14.5316 14.5316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4934 PWs) bands (ev): -32.3300 -32.3300 -32.3300 -32.3300 -13.7776 -13.7776 -13.7705 -13.7705 -12.6617 -12.6617 -12.6464 -12.6464 -12.1819 -12.1819 -12.1773 -12.1773 -8.5527 -8.5527 -8.3129 -8.3129 -8.1221 -8.1221 -7.8749 -7.8749 3.0724 3.0724 3.2058 3.2058 4.0286 4.0286 4.2797 4.2797 4.4846 4.4846 4.7697 4.7697 4.9641 4.9641 5.1956 5.1956 5.2953 5.2953 5.4033 5.4033 5.4691 5.4691 5.8239 5.8239 5.9908 5.9908 6.3825 6.3825 7.0047 7.0047 7.1306 7.1306 7.1895 7.1895 7.2891 7.2891 7.7946 7.7946 8.0657 8.0657 8.5268 8.5268 8.5927 8.5927 11.9360 11.9360 12.8351 12.8351 13.0389 13.0389 13.0796 13.0796 13.3264 13.3264 13.7680 13.7680 13.7961 13.7961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0964 ( 4919 PWs) bands (ev): -32.3300 -32.3300 -32.3300 -32.3300 -13.7772 -13.7772 -13.7708 -13.7708 -12.6616 -12.6616 -12.6464 -12.6464 -12.1815 -12.1815 -12.1776 -12.1776 -8.5188 -8.5188 -8.3941 -8.3941 -8.0383 -8.0383 -7.9115 -7.9115 3.0992 3.0992 3.1680 3.1680 4.1297 4.1297 4.2829 4.2829 4.4800 4.4800 4.5531 4.5531 5.0104 5.0104 5.0443 5.0443 5.4437 5.4437 5.4881 5.4881 5.6223 5.6223 5.7935 5.7935 6.0108 6.0108 6.1963 6.1963 7.0041 7.0041 7.1354 7.1354 7.1820 7.1820 7.3858 7.3858 7.7746 7.7746 8.0208 8.0208 8.5464 8.5464 8.5818 8.5818 12.0812 12.0812 12.4851 12.4851 13.0305 13.0305 13.0557 13.0557 13.4487 13.4487 13.6230 13.6230 14.1521 14.1521 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 0.0000 0.0000 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 10.3701 ev ! total energy = -467.57428914 Ry Harris-Foulkes estimate = -467.57428914 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -100.28527467 Ry hartree contribution = 96.09277739 Ry xc contribution = -129.35776556 Ry ewald contribution = -334.02402629 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file YAuO2.save init_run : 1.79s CPU 1.95s WALL ( 1 calls) electrons : 68.25s CPU 70.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 57.86s CPU 58.67s WALL ( 15 calls) sum_band : 8.36s CPU 9.32s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 1.89s CPU 2.83s WALL ( 16 calls) mix_rho : 0.08s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 620 calls) cegterg : 55.78s CPU 56.47s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.51s WALL ( 300 calls) addusdens : 1.10s CPU 1.97s WALL ( 15 calls) Called by *egterg: h_psi : 29.12s CPU 29.42s WALL ( 1400 calls) s_psi : 4.30s CPU 4.41s WALL ( 1400 calls) g_psi : 0.08s CPU 0.08s WALL ( 1080 calls) cdiaghg : 16.07s CPU 16.38s WALL ( 1380 calls) cegterg:over : 2.50s CPU 2.48s WALL ( 1080 calls) cegterg:upda : 1.84s CPU 1.92s WALL ( 1080 calls) cegterg:last : 0.81s CPU 0.82s WALL ( 329 calls) cdiaghg:chol : 0.84s CPU 0.97s WALL ( 1380 calls) cdiaghg:inve : 0.71s CPU 0.68s WALL ( 1380 calls) cdiaghg:para : 1.26s CPU 1.23s WALL ( 2760 calls) Called by h_psi: h_psi:vloc : 23.18s CPU 23.55s WALL ( 1400 calls) h_psi:vnl : 5.75s CPU 5.74s WALL ( 1400 calls) add_vuspsi : 3.02s CPU 2.96s WALL ( 1400 calls) General routines calbec : 3.65s CPU 3.71s WALL ( 1700 calls) fft : 0.23s CPU 0.23s WALL ( 480 calls) ffts : 0.04s CPU 0.02s WALL ( 124 calls) fftw : 24.68s CPU 25.10s WALL ( 333740 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 9.67s CPU 9.95s WALL ( 334344 calls) PWSCF : 1m13.70s CPU 1m17.76s WALL This run was terminated on: 13:34:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=