Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30: 5 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 42 12 3 4952 784 123 Max 43 13 4 4973 829 144 Sum 1531 451 139 178631 28937 4799 bravais-lattice index = 14 lattice parameter (alat) = 5.8827 a.u. unit-cell volume = 644.5070 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 5.882717 celldm(2)= 1.000000 celldm(3)= 3.655638 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 3.655638 ) 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 0.273550 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) V 13.00 50.94150 V( 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 ) ( -1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( -1.8278188 ) 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 ) ( -1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( -1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( 1.8278188 ) 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 ) ( -1.8278188 ) 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 ) ( -1.8278188 ) 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 0.0911834), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0911834), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0911834), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0911834), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0911834), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0911834), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0911834), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0911834), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0911834), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0911834), 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: 178631 G-vectors FFT dimensions: ( 48, 48, 180) Smooth grid: 28937 G-vectors FFT dimensions: ( 25, 25, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 232, 84) NL pseudopotentials 0.34 Mb ( 116, 192) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 4969) G-vector shells 0.02 Mb ( 2419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 232, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.49 Mb ( 192, 2, 84) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 69.99583, renormalised to 70.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -646.66911419 Ry Harris-Foulkes estimate = -648.71739308 Ry estimated scf accuracy < 2.48920422 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.2 total cpu time spent up to now is 12.6 secs total energy = -646.31774765 Ry Harris-Foulkes estimate = -650.56876483 Ry estimated scf accuracy < 11.73150965 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.3 secs total energy = -648.16824162 Ry Harris-Foulkes estimate = -648.25391447 Ry estimated scf accuracy < 0.26245145 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.3 secs total energy = -648.21725975 Ry Harris-Foulkes estimate = -648.22555775 Ry estimated scf accuracy < 0.03451524 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 2.9 total cpu time spent up to now is 24.8 secs total energy = -648.21799971 Ry Harris-Foulkes estimate = -648.22128531 Ry estimated scf accuracy < 0.00793021 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 4.5 total cpu time spent up to now is 29.7 secs total energy = -648.22012472 Ry Harris-Foulkes estimate = -648.22109411 Ry estimated scf accuracy < 0.00363777 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 3.1 total cpu time spent up to now is 33.2 secs total energy = -648.22043239 Ry Harris-Foulkes estimate = -648.22048504 Ry estimated scf accuracy < 0.00016589 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 4.5 total cpu time spent up to now is 38.4 secs total energy = -648.22053007 Ry Harris-Foulkes estimate = -648.22054440 Ry estimated scf accuracy < 0.00006265 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -648.22053030 Ry Harris-Foulkes estimate = -648.22053380 Ry estimated scf accuracy < 0.00001466 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.5 total cpu time spent up to now is 45.6 secs total energy = -648.22053296 Ry Harris-Foulkes estimate = -648.22053296 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 5.0 total cpu time spent up to now is 51.9 secs total energy = -648.22053300 Ry Harris-Foulkes estimate = -648.22053312 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 57.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -49.4502 -49.4502 -49.4497 -49.4497 -49.3468 -49.3468 -49.3462 -49.3462 -23.9078 -23.9078 -23.9017 -23.9017 -23.6753 -23.6753 -23.6713 -23.6713 -23.1303 -23.1303 -23.1250 -23.1250 -22.9190 -22.9190 -22.9182 -22.9182 -22.8625 -22.8625 -22.8542 -22.8542 -22.8162 -22.8162 -22.8154 -22.8154 1.0870 1.0870 1.6396 1.6396 2.7554 2.7554 3.8521 3.8521 7.9891 7.9891 9.6737 9.6737 10.8950 10.8950 10.8964 10.8964 10.9796 10.9796 10.9862 10.9862 11.3438 11.3438 12.9834 12.9834 14.0981 14.0981 14.1083 14.1083 14.1921 14.1921 14.2033 14.2033 14.7906 14.7906 14.8352 14.8352 15.1054 15.1054 15.4444 15.4444 15.4554 15.4554 15.4561 15.4561 16.2625 16.2625 16.2794 16.2794 16.5360 16.5360 16.5442 16.5442 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 0.9999 0.9999 0.0000 0.0000 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 0.0912 ( 3666 PWs) bands (ev): -49.4501 -49.4501 -49.4498 -49.4498 -49.3466 -49.3466 -49.3464 -49.3464 -23.9063 -23.9063 -23.9032 -23.9032 -23.6743 -23.6743 -23.6723 -23.6723 -23.1290 -23.1290 -23.1263 -23.1263 -22.9188 -22.9188 -22.9184 -22.9184 -22.8604 -22.8604 -22.8562 -22.8562 -22.8160 -22.8160 -22.8156 -22.8156 1.1859 1.1859 1.4439 1.4439 3.0671 3.0671 3.5934 3.5934 8.3413 8.3413 9.1274 9.1274 10.9154 10.9154 10.9179 10.9179 10.9576 10.9576 10.9627 10.9627 11.8786 11.8786 12.6410 12.6410 14.1206 14.1206 14.1310 14.1310 14.1675 14.1675 14.1784 14.1784 14.9252 14.9252 14.9617 14.9617 15.2011 15.2011 15.2576 15.2576 15.2590 15.2590 15.3842 15.3842 16.3512 16.3512 16.3626 16.3626 16.4805 16.4805 16.4892 16.4892 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 0.8908 0.8908 0.1134 0.1134 0.1037 0.1037 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 ( 3645 PWs) bands (ev): -49.4436 -49.4436 -49.4432 -49.4432 -49.3471 -49.3471 -49.3466 -49.3466 -23.9071 -23.9071 -23.9015 -23.9015 -23.6952 -23.6952 -23.6914 -23.6914 -23.1313 -23.1313 -23.1261 -23.1261 -22.9489 -22.9489 -22.9468 -22.9468 -22.8595 -22.8595 -22.8538 -22.8538 -22.8290 -22.8290 -22.8282 -22.8282 1.3900 1.3900 1.9082 1.9082 2.9694 2.9694 3.9423 3.9423 8.3053 8.3053 9.9429 9.9429 10.1445 10.1445 10.6930 10.6930 10.9876 10.9876 11.0634 11.0634 12.0855 12.0855 12.8792 12.8792 13.6235 13.6235 13.9422 13.9422 14.0709 14.0709 14.0878 14.0878 14.3186 14.3186 14.6349 14.6349 14.7382 14.7382 15.2792 15.2792 15.4518 15.4518 15.4643 15.4643 16.1766 16.1766 16.4514 16.4514 16.5979 16.5979 16.7389 16.7389 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 0.0255 0.0255 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 0.0912 ( 3641 PWs) bands (ev): -49.4435 -49.4435 -49.4433 -49.4433 -49.3470 -49.3470 -49.3468 -49.3468 -23.9057 -23.9057 -23.9029 -23.9029 -23.6942 -23.6942 -23.6923 -23.6923 -23.1300 -23.1300 -23.1274 -23.1274 -22.9483 -22.9483 -22.9473 -22.9473 -22.8581 -22.8581 -22.8552 -22.8552 -22.8289 -22.8289 -22.8285 -22.8285 1.4835 1.4835 1.7261 1.7261 3.2512 3.2512 3.7190 3.7190 8.6033 8.6033 9.2951 9.2951 10.5246 10.5246 10.6720 10.6720 11.0059 11.0059 11.0438 11.0438 12.2829 12.2829 12.6805 12.6805 13.6768 13.6768 13.8079 13.8079 14.1287 14.1287 14.2363 14.2363 14.2761 14.2761 14.5366 14.5366 14.9051 14.9051 15.2406 15.2406 15.2860 15.2860 15.3709 15.3709 16.3288 16.3288 16.5220 16.5220 16.5403 16.5403 16.6761 16.6761 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 0.3089 0.3089 0.0156 0.0156 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 ( 3637 PWs) bands (ev): -49.4265 -49.4265 -49.4260 -49.4260 -49.3493 -49.3493 -49.3489 -49.3489 -23.9051 -23.9051 -23.9006 -23.9006 -23.7472 -23.7472 -23.7439 -23.7439 -23.1316 -23.1316 -23.1267 -23.1267 -23.0028 -23.0028 -22.9997 -22.9997 -22.8905 -22.8905 -22.8883 -22.8883 -22.8392 -22.8392 -22.8362 -22.8362 2.2525 2.2525 2.6768 2.6768 3.4981 3.4981 4.1527 4.1527 9.0059 9.0059 9.6248 9.6248 10.2535 10.2535 10.6496 10.6496 11.1512 11.1512 11.2143 11.2143 11.9515 11.9515 12.2790 12.2790 12.3725 12.3725 12.6300 12.6300 13.3584 13.3584 13.6337 13.6337 13.9455 13.9455 14.6487 14.6487 14.9064 14.9064 15.3053 15.3053 15.7013 15.7013 15.7364 15.7364 15.8729 15.8729 16.2870 16.2870 16.6306 16.6306 16.7779 16.7779 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 0.0038 0.0038 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 0.0912 ( 3639 PWs) bands (ev): -49.4264 -49.4264 -49.4261 -49.4261 -49.3492 -49.3492 -49.3490 -49.3490 -23.9040 -23.9040 -23.9018 -23.9018 -23.7463 -23.7463 -23.7447 -23.7447 -23.1304 -23.1304 -23.1280 -23.1280 -23.0020 -23.0020 -23.0005 -23.0005 -22.8899 -22.8899 -22.8888 -22.8888 -22.8384 -22.8384 -22.8369 -22.8369 2.3300 2.3300 2.5292 2.5292 3.6998 3.6998 4.0139 4.0139 9.1324 9.1324 9.4242 9.4242 10.4103 10.4103 10.5943 10.5943 11.1663 11.1663 11.1979 11.1979 11.9729 11.9729 12.1724 12.1724 12.4293 12.4293 12.6207 12.6207 13.4237 13.4237 13.5685 13.5685 14.0554 14.0554 14.3494 14.3494 15.1963 15.1963 15.3634 15.3634 15.5085 15.5085 15.5468 15.5468 16.1394 16.1394 16.4730 16.4730 16.5063 16.5063 16.7698 16.7698 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 0.9204 0.9204 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3609 PWs) bands (ev): -49.4058 -49.4058 -49.4054 -49.4054 -49.3550 -49.3550 -49.3546 -49.3546 -23.8987 -23.8987 -23.8952 -23.8952 -23.8086 -23.8086 -23.8059 -23.8059 -23.1276 -23.1276 -23.1234 -23.1234 -23.0489 -23.0489 -23.0455 -23.0455 -22.9301 -22.9301 -22.9272 -22.9272 -22.8468 -22.8468 -22.8437 -22.8437 3.4633 3.4633 3.7645 3.7645 4.0280 4.0280 4.3798 4.3798 9.0413 9.0413 9.2549 9.2549 10.1520 10.1520 10.5271 10.5271 10.5629 10.5629 11.1993 11.1993 11.2931 11.2931 11.5209 11.5209 11.9386 11.9386 12.0542 12.0542 12.8494 12.8494 13.0440 13.0440 14.0234 14.0234 14.9445 14.9445 15.2227 15.2227 15.6831 15.6831 15.9640 15.9640 15.9703 15.9703 16.1331 16.1331 16.1764 16.1764 16.6025 16.6025 16.6345 16.6345 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 0.6257 0.6257 0.0000 0.0000 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 0.0912 ( 3618 PWs) bands (ev): -49.4057 -49.4057 -49.4055 -49.4055 -49.3549 -49.3549 -49.3547 -49.3547 -23.8978 -23.8978 -23.8961 -23.8961 -23.8079 -23.8079 -23.8065 -23.8065 -23.1266 -23.1266 -23.1245 -23.1245 -23.0480 -23.0480 -23.0463 -23.0463 -22.9294 -22.9294 -22.9279 -22.9279 -22.8460 -22.8460 -22.8445 -22.8445 3.5137 3.5137 3.6478 3.6478 4.1570 4.1570 4.3165 4.3165 9.0939 9.0939 9.2014 9.2014 10.1777 10.1777 10.2947 10.2947 10.9076 10.9076 11.2214 11.2214 11.2676 11.2676 11.2959 11.2959 12.0310 12.0310 12.0972 12.0972 12.8627 12.8627 12.9676 12.9676 14.1639 14.1639 14.5401 14.5401 15.6229 15.6229 15.6880 15.6880 15.8084 15.8084 15.9150 15.9150 16.2081 16.2081 16.3942 16.3942 16.4083 16.4083 16.6201 16.6201 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3602 PWs) bands (ev): -49.3945 -49.3945 -49.3941 -49.3941 -49.3601 -49.3601 -49.3597 -49.3597 -23.8885 -23.8885 -23.8853 -23.8853 -23.8431 -23.8431 -23.8406 -23.8406 -23.1238 -23.1238 -23.1199 -23.1199 -23.0678 -23.0678 -23.0644 -23.0644 -22.9458 -22.9458 -22.9424 -22.9424 -22.8511 -22.8511 -22.8481 -22.8481 4.0923 4.0923 4.2386 4.2386 4.4703 4.4703 4.6442 4.6442 8.1707 8.1707 9.0411 9.0411 9.1077 9.1077 10.4595 10.4595 11.1817 11.1817 11.2487 11.2487 11.3036 11.3036 11.4555 11.4555 11.8258 11.8258 11.9279 11.9279 12.5143 12.5143 12.9013 12.9013 14.1168 14.1168 14.9504 14.9504 15.8759 15.8759 15.9046 15.9046 15.9655 15.9655 16.0144 16.0144 16.2550 16.2550 16.3255 16.3255 16.6228 16.6228 16.8227 16.8227 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 0.0000 0.0000 k = 0.0000-0.5774 0.0912 ( 3590 PWs) bands (ev): -49.3944 -49.3944 -49.3942 -49.3942 -49.3600 -49.3600 -49.3598 -49.3598 -23.8877 -23.8877 -23.8861 -23.8861 -23.8425 -23.8425 -23.8412 -23.8412 -23.1229 -23.1229 -23.1210 -23.1210 -23.0669 -23.0669 -23.0652 -23.0652 -22.9450 -22.9450 -22.9433 -22.9433 -22.8503 -22.8503 -22.8488 -22.8488 4.1188 4.1188 4.1872 4.1872 4.5288 4.5288 4.6109 4.6109 8.2758 8.2758 8.5859 8.5859 9.6609 9.6609 10.1995 10.1995 11.2102 11.2102 11.2711 11.2711 11.3819 11.3819 11.4677 11.4677 11.7781 11.7781 11.8310 11.8310 12.6298 12.6298 12.8176 12.8176 14.2748 14.2748 14.6664 14.6664 15.8745 15.8745 15.8789 15.8789 15.9272 15.9272 15.9695 15.9695 16.5191 16.5191 16.5748 16.5748 16.6147 16.6147 16.8918 16.8918 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3647 PWs) bands (ev): -49.4318 -49.4318 -49.4313 -49.4313 -49.3484 -49.3484 -49.3480 -49.3480 -23.9058 -23.9058 -23.9010 -23.9010 -23.7309 -23.7309 -23.7275 -23.7275 -23.1324 -23.1324 -23.1274 -23.1274 -22.9881 -22.9881 -22.9852 -22.9852 -22.8771 -22.8771 -22.8749 -22.8749 -22.8395 -22.8395 -22.8366 -22.8366 1.9741 1.9741 2.4286 2.4286 3.3417 3.3417 4.0919 4.0919 8.8831 8.8831 9.6048 9.6048 10.4156 10.4156 10.4341 10.4341 11.0953 11.0953 11.1412 11.1412 12.3775 12.3775 12.6005 12.6005 12.7464 12.7464 13.0994 13.0994 13.5518 13.5518 13.7459 13.7459 13.8191 13.8191 14.2707 14.2707 14.9580 14.9580 15.4036 15.4036 15.5034 15.5034 15.6094 15.6094 15.6307 15.6307 16.5927 16.5927 16.6584 16.6584 16.9378 16.9378 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 0.0000 0.0000 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 0.0912 ( 3652 PWs) bands (ev): -49.4316 -49.4316 -49.4314 -49.4314 -49.3483 -49.3483 -49.3481 -49.3481 -23.9046 -23.9046 -23.9022 -23.9022 -23.7301 -23.7301 -23.7283 -23.7283 -23.1312 -23.1312 -23.1287 -23.1287 -22.9874 -22.9874 -22.9858 -22.9858 -22.8768 -22.8768 -22.8752 -22.8752 -22.8390 -22.8390 -22.8372 -22.8372 2.0569 2.0569 2.2704 2.2704 3.5680 3.5680 3.9288 3.9288 9.0492 9.0492 9.4019 9.4019 10.4473 10.4473 10.4512 10.4512 11.1022 11.1022 11.1262 11.1262 12.4423 12.4423 12.6271 12.6271 12.7181 12.7181 12.9488 12.9488 13.6985 13.6985 13.7620 13.7620 13.8648 13.8648 14.1207 14.1207 15.0333 15.0333 15.2276 15.2276 15.4762 15.4762 15.5585 15.5585 15.9467 15.9467 16.3607 16.3607 16.8391 16.8391 17.0457 17.0457 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 0.5379 0.5379 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 ( 3629 PWs) bands (ev): -49.4125 -49.4125 -49.4121 -49.4121 -49.3527 -49.3527 -49.3523 -49.3523 -23.9016 -23.9016 -23.8979 -23.8979 -23.7867 -23.7867 -23.7837 -23.7837 -23.1347 -23.1347 -23.1303 -23.1303 -23.0303 -23.0303 -23.0270 -23.0270 -22.9169 -22.9169 -22.9146 -22.9146 -22.8486 -22.8486 -22.8452 -22.8452 3.0341 3.0341 3.3805 3.3805 3.8720 3.8720 4.2988 4.2988 9.2281 9.2281 9.9233 9.9233 10.0461 10.0461 10.7666 10.7666 11.1240 11.1240 11.2005 11.2005 11.2111 11.2111 11.4049 11.4049 12.2142 12.2142 12.2297 12.2297 12.8692 12.8692 13.4195 13.4195 13.4596 13.4596 14.3393 14.3393 14.6060 14.6060 15.5213 15.5213 15.8135 15.8135 15.9287 15.9287 16.0460 16.0460 16.4950 16.4950 16.5532 16.5532 16.5719 16.5719 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 0.0000 0.0000 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 0.0912 ( 3615 PWs) bands (ev): -49.4124 -49.4124 -49.4122 -49.4122 -49.3526 -49.3526 -49.3524 -49.3524 -23.9007 -23.9007 -23.8989 -23.8989 -23.7859 -23.7859 -23.7844 -23.7844 -23.1339 -23.1339 -23.1312 -23.1312 -23.0298 -23.0298 -23.0275 -23.0275 -22.9165 -22.9165 -22.9150 -22.9150 -22.8480 -22.8480 -22.8459 -22.8459 3.0960 3.0960 3.2564 3.2564 4.0159 4.0159 4.2165 4.2165 9.3139 9.3139 9.5696 9.5696 10.4811 10.4811 10.7846 10.7846 11.0418 11.0418 11.1009 11.1009 11.2443 11.2443 11.2900 11.2900 12.2685 12.2685 12.2941 12.2941 12.9262 12.9262 13.1446 13.1446 13.7280 13.7280 14.0215 14.0215 15.0107 15.0107 15.4134 15.4134 15.8518 15.8518 15.9031 15.9031 15.9541 15.9541 16.1048 16.1048 16.7075 16.7075 16.7946 16.7946 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 0.0000 0.0000 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 ( 3596 PWs) bands (ev): -49.3946 -49.3946 -49.3941 -49.3941 -49.3601 -49.3601 -49.3596 -49.3596 -23.8904 -23.8904 -23.8873 -23.8873 -23.8365 -23.8365 -23.8339 -23.8339 -23.1399 -23.1399 -23.1362 -23.1362 -23.0493 -23.0493 -23.0458 -23.0458 -22.9479 -22.9479 -22.9450 -22.9450 -22.8565 -22.8565 -22.8533 -22.8533 4.0729 4.0729 4.2326 4.2326 4.3938 4.3938 4.5750 4.5750 8.7220 8.7220 9.2936 9.2936 9.4668 9.4668 10.4824 10.4824 10.8519 10.8519 11.1422 11.1422 11.2888 11.2888 11.6119 11.6119 11.6834 11.6834 11.9065 11.9065 12.2771 12.2771 13.1905 13.1905 13.3705 13.3705 14.4208 14.4208 15.1444 15.1444 15.8477 15.8477 15.9800 15.9800 16.0612 16.0612 16.0850 16.0850 16.2658 16.2658 16.6521 16.6521 16.7090 16.7090 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 0.9981 0.9981 0.0000 0.0000 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 0.0912 ( 3600 PWs) bands (ev): -49.3945 -49.3945 -49.3942 -49.3942 -49.3600 -49.3600 -49.3597 -49.3597 -23.8897 -23.8897 -23.8881 -23.8881 -23.8358 -23.8358 -23.8345 -23.8345 -23.1395 -23.1395 -23.1366 -23.1366 -23.0491 -23.0491 -23.0460 -23.0460 -22.9473 -22.9473 -22.9456 -22.9456 -22.8559 -22.8559 -22.8539 -22.8539 4.1004 4.1004 4.1726 4.1726 4.4592 4.4592 4.5422 4.5422 8.7975 8.7975 9.0183 9.0183 9.8134 9.8134 10.2229 10.2229 11.0412 11.0412 11.1388 11.1388 11.3166 11.3166 11.4776 11.4776 11.7524 11.7524 11.8577 11.8577 12.4073 12.4073 12.7739 12.7739 13.8212 13.8212 14.2532 14.2532 15.2100 15.2100 15.4464 15.4464 16.0336 16.0336 16.1410 16.1410 16.2487 16.2487 16.4693 16.4693 16.5822 16.5822 16.8492 16.8492 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 0.8087 0.8087 0.0000 0.0000 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 ( 3586 PWs) bands (ev): -49.3946 -49.3946 -49.3941 -49.3941 -49.3601 -49.3601 -49.3596 -49.3596 -23.8918 -23.8918 -23.8887 -23.8887 -23.8303 -23.8303 -23.8277 -23.8277 -23.1520 -23.1520 -23.1482 -23.1482 -23.0338 -23.0338 -23.0302 -23.0302 -22.9511 -22.9511 -22.9488 -22.9488 -22.8621 -22.8621 -22.8585 -22.8585 4.0422 4.0422 4.2266 4.2266 4.3441 4.3441 4.5062 4.5062 9.5762 9.5762 9.7671 9.7671 9.8410 9.8410 10.4371 10.4371 10.5027 10.5027 10.9370 10.9370 11.2418 11.2418 11.3958 11.3958 11.7525 11.7525 11.7795 11.7795 11.8831 11.8831 12.6462 12.6462 13.6563 13.6563 14.1972 14.1972 14.4777 14.4777 15.7103 15.7103 15.9166 15.9166 15.9286 15.9286 15.9406 15.9406 16.4448 16.4448 16.5224 16.5224 16.6014 16.6014 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 0.0000 0.0000 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 0.0912 ( 3600 PWs) bands (ev): -49.3945 -49.3945 -49.3942 -49.3942 -49.3600 -49.3600 -49.3597 -49.3597 -23.8910 -23.8910 -23.8895 -23.8895 -23.8297 -23.8297 -23.8283 -23.8283 -23.1516 -23.1516 -23.1486 -23.1486 -23.0336 -23.0336 -23.0303 -23.0303 -22.9509 -22.9509 -22.9490 -22.9490 -22.8616 -22.8616 -22.8590 -22.8590 4.0736 4.0736 4.1554 4.1554 4.4097 4.4097 4.4804 4.4804 9.6104 9.6104 9.7047 9.7047 9.9292 9.9292 10.1594 10.1594 10.7853 10.7853 10.9258 10.9258 11.2737 11.2737 11.3726 11.3726 11.6949 11.6949 11.7622 11.7622 12.0089 12.0089 12.3914 12.3914 13.9123 13.9123 14.2881 14.2881 14.4471 14.4471 15.0555 15.0555 16.0191 16.0191 16.0751 16.0751 16.2449 16.2449 16.3428 16.3428 16.5597 16.5597 16.8640 16.8640 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 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 ( 3608 PWs) bands (ev): -49.3823 -49.3823 -49.3818 -49.3818 -49.3680 -49.3680 -49.3675 -49.3675 -23.8783 -23.8783 -23.8755 -23.8755 -23.8572 -23.8572 -23.8547 -23.8547 -23.1636 -23.1636 -23.1601 -23.1601 -23.0215 -23.0215 -23.0176 -23.0176 -22.9749 -22.9749 -22.9725 -22.9725 -22.8679 -22.8679 -22.8643 -22.8643 4.3486 4.3486 4.3623 4.3623 4.8994 4.8994 4.9145 4.9145 9.0991 9.0991 9.5470 9.5470 9.9035 9.9035 10.2633 10.2633 10.6553 10.6553 10.6597 10.6597 11.2362 11.2362 11.3128 11.3128 11.3482 11.3482 11.4707 11.4707 11.6502 11.6502 12.6044 12.6044 13.5433 13.5433 14.4469 14.4469 15.2902 15.2902 15.3386 15.3386 15.3536 15.3536 15.8161 15.8161 15.9049 15.9049 16.5865 16.5865 16.6007 16.6007 16.7497 16.7497 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 0.0115 0.0115 0.0003 0.0003 0.0001 0.0001 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 0.0912 ( 3611 PWs) bands (ev): -49.3822 -49.3822 -49.3819 -49.3819 -49.3679 -49.3679 -49.3677 -49.3677 -23.8776 -23.8776 -23.8762 -23.8762 -23.8565 -23.8565 -23.8552 -23.8552 -23.1634 -23.1634 -23.1604 -23.1604 -23.0214 -23.0214 -23.0177 -23.0177 -22.9746 -22.9746 -22.9729 -22.9729 -22.8674 -22.8674 -22.8648 -22.8648 4.3520 4.3520 4.3588 4.3588 4.9024 4.9024 4.9116 4.9116 9.1701 9.1701 9.3659 9.3659 10.0882 10.0882 10.2418 10.2418 10.6124 10.6124 10.6204 10.6204 11.2207 11.2207 11.2979 11.2979 11.3993 11.3993 11.5042 11.5042 11.7988 11.7988 12.2611 12.2611 13.9451 13.9451 14.4251 14.4251 14.8972 14.8972 14.9197 14.9197 15.7718 15.7718 15.8375 15.8375 16.3322 16.3322 16.4572 16.4572 16.4791 16.4791 16.8243 16.8243 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 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 15.2296 ev ! total energy = -648.22053304 Ry Harris-Foulkes estimate = -648.22053305 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.34572784 Ry hartree contribution = 175.46310214 Ry xc contribution = -114.04076074 Ry ewald contribution = -428.29673836 Ry smearing contrib. (-TS) = -0.00040824 Ry convergence has been achieved in 12 iterations Writing output data file V2AsC.save init_run : 1.82s CPU 2.03s WALL ( 1 calls) electrons : 50.32s CPU 53.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.30s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 42.64s CPU 44.41s WALL ( 12 calls) sum_band : 6.23s CPU 6.77s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 1.30s CPU 1.93s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 500 calls) cegterg : 41.33s CPU 41.90s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.22s WALL ( 240 calls) addusdens : 0.92s CPU 1.43s WALL ( 12 calls) Called by *egterg: h_psi : 20.65s CPU 21.08s WALL ( 1130 calls) s_psi : 3.56s CPU 3.52s WALL ( 1130 calls) g_psi : 0.06s CPU 0.05s WALL ( 870 calls) cdiaghg : 13.49s CPU 13.54s WALL ( 1110 calls) cegterg:over : 1.56s CPU 1.63s WALL ( 870 calls) cegterg:upda : 1.22s CPU 1.29s WALL ( 870 calls) cegterg:last : 0.48s CPU 0.52s WALL ( 258 calls) cdiaghg:chol : 0.81s CPU 0.80s WALL ( 1110 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 1110 calls) cdiaghg:para : 0.92s CPU 1.01s WALL ( 2220 calls) Called by h_psi: h_psi:vloc : 16.22s CPU 16.66s WALL ( 1130 calls) h_psi:vnl : 4.33s CPU 4.34s WALL ( 1130 calls) add_vuspsi : 2.24s CPU 2.31s WALL ( 1130 calls) General routines calbec : 2.75s CPU 2.69s WALL ( 1370 calls) fft : 0.19s CPU 0.19s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 16.84s CPU 17.29s WALL ( 278860 calls) interpolate : 0.08s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.55s CPU 6.91s WALL ( 279347 calls) PWSCF : 0m54.98s CPU 1m 1.05s WALL This run was terminated on: 16:31: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=