Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:56 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 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 12 8 2 708 396 62 Max 13 9 3 723 419 81 Sum 451 313 97 25675 14759 2535 bravais-lattice index = 14 lattice parameter (alat) = 7.5404 a.u. unit-cell volume = 1219.6005 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 7.540366 celldm(2)= 1.000000 celldm(3)= 3.284806 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 3.284806 ) 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 0.304432 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 0.1014773), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1014773), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1014773), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1014773), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1014773), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1014773), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1014773), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1014773), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1014773), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1014773), 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: 25675 G-vectors FFT dimensions: ( 25, 25, 90) Smooth grid: 14759 G-vectors FFT dimensions: ( 24, 24, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 130, 40) NL pseudopotentials 0.11 Mb ( 65, 112) Each V/rho on FFT grid 0.03 Mb ( 1875) Each G-vector array 0.01 Mb ( 719) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 130, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.23 Mb ( 1875, 8) Initial potential from superposition of free atoms starting charge 31.99439, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 7.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.5 total cpu time spent up to now is 2.3 secs total energy = -94.29108393 Ry Harris-Foulkes estimate = -94.30948716 Ry estimated scf accuracy < 0.11624688 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs total energy = -94.29331500 Ry Harris-Foulkes estimate = -94.29376679 Ry estimated scf accuracy < 0.00704812 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.5 total cpu time spent up to now is 3.9 secs total energy = -94.29349145 Ry Harris-Foulkes estimate = -94.29372494 Ry estimated scf accuracy < 0.00038898 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.5 total cpu time spent up to now is 5.0 secs total energy = -94.29360281 Ry Harris-Foulkes estimate = -94.29371820 Ry estimated scf accuracy < 0.00026129 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -94.29365842 Ry Harris-Foulkes estimate = -94.29365942 Ry estimated scf accuracy < 0.00000282 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-09, avg # of iterations = 2.6 total cpu time spent up to now is 6.7 secs total energy = -94.29365940 Ry Harris-Foulkes estimate = -94.29365942 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.8 total cpu time spent up to now is 7.6 secs total energy = -94.29365943 Ry Harris-Foulkes estimate = -94.29365944 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1871 PWs) bands (ev): -6.9370 -6.9370 -6.2154 -6.2154 -6.2072 -6.2072 -4.9271 -4.9271 -1.6595 -1.6595 1.1421 1.1421 1.1723 1.1723 4.3073 4.3073 4.4975 4.4975 4.8195 4.8195 4.9210 4.9210 5.0119 5.0119 5.1184 5.1184 5.6623 5.6623 5.8770 5.8770 5.9666 5.9666 6.0082 6.0082 6.0344 6.0344 6.3952 6.3952 6.7274 6.7274 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 0.9980 0.9980 0.4013 0.4013 0.0305 0.0305 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1015 ( 1871 PWs) bands (ev): -6.8536 -6.8536 -6.6072 -6.6072 -5.7017 -5.7017 -5.1826 -5.1826 -1.2309 -1.2309 -0.1967 -0.1967 2.6996 2.6996 4.3389 4.3389 4.3729 4.3729 4.5635 4.5635 4.5644 4.5644 4.7564 4.7564 5.2466 5.2466 5.4456 5.4456 5.5996 5.5996 5.8023 5.8023 5.9738 5.9738 6.1809 6.1809 6.9846 6.9846 7.0402 7.0402 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 0.2828 0.2828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1859 PWs) bands (ev): -6.7675 -6.7675 -6.0467 -6.0467 -6.0396 -6.0396 -4.7519 -4.7519 -1.6425 -1.6425 1.0007 1.0007 1.0192 1.0192 2.9610 2.9610 3.6562 3.6562 3.6748 3.6748 3.9838 3.9838 4.0354 4.0354 4.6167 4.6167 4.6670 4.6670 5.4729 5.4729 5.6506 5.6506 7.0730 7.0730 7.2674 7.2674 7.3931 7.3931 7.8803 7.8803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1015 ( 1857 PWs) bands (ev): -6.6844 -6.6844 -6.4386 -6.4386 -5.5333 -5.5333 -5.0112 -5.0112 -1.2237 -1.2237 -0.2342 -0.2342 2.2938 2.2938 3.0548 3.0548 3.2106 3.2106 3.4800 3.4800 4.1039 4.1039 4.3126 4.3126 4.3633 4.3633 5.0340 5.0340 5.1118 5.1118 5.4222 5.4222 7.0825 7.0825 7.1482 7.1482 7.6856 7.6856 7.9323 7.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1847 PWs) bands (ev): -6.2714 -6.2714 -5.5559 -5.5559 -5.5536 -5.5536 -4.2388 -4.2388 -1.8086 -1.8086 0.0915 0.0915 0.1663 0.1663 1.5987 1.5987 1.6796 1.6796 2.8532 2.8532 3.1483 3.1483 3.3979 3.3979 4.0333 4.0333 4.0403 4.0403 4.7304 4.7304 5.0148 5.0148 6.8875 6.8875 7.1732 7.1732 7.3735 7.3735 7.8725 7.8725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1015 ( 1851 PWs) bands (ev): -6.1893 -6.1893 -5.9464 -5.9464 -5.0461 -5.0461 -4.5138 -4.5138 -1.4451 -1.4451 -0.6804 -0.6804 0.8287 0.8287 1.3890 1.3890 1.7893 1.7893 2.2859 2.2859 3.4731 3.4731 3.6935 3.6935 3.9188 3.9188 4.4512 4.4512 4.6294 4.6294 4.8521 4.8521 6.5999 6.5999 6.9306 6.9306 7.4883 7.4883 7.9025 7.9025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1832 PWs) bands (ev): -5.5112 -5.5112 -4.8458 -4.8458 -4.8235 -4.8235 -3.4688 -3.4688 -2.5574 -2.5574 -1.3343 -1.3343 -1.1277 -1.1277 -0.1262 -0.1262 1.3452 1.3452 2.6321 2.6321 2.9330 2.9330 3.3013 3.3013 3.5798 3.5798 3.5888 3.5888 4.1214 4.1214 4.5585 4.5585 6.4167 6.4167 6.5047 6.5047 6.8728 6.8728 7.4646 7.4646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1015 ( 1830 PWs) bands (ev): -5.4337 -5.4337 -5.2046 -5.2046 -4.3492 -4.3492 -3.8087 -3.8087 -2.2343 -2.2343 -1.7293 -1.7293 -0.7583 -0.7583 -0.3341 -0.3341 1.6101 1.6101 2.2371 2.2371 3.0096 3.0096 3.2336 3.2336 3.5249 3.5249 3.9969 3.9969 4.0490 4.0490 4.3943 4.3943 6.2949 6.2949 6.7098 6.7098 7.0299 7.0299 7.4630 7.4630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1848 PWs) bands (ev): -4.9059 -4.9059 -4.4374 -4.4374 -4.3054 -4.3054 -3.1400 -3.1400 -2.9984 -2.9984 -2.1493 -2.1493 -1.4948 -1.4948 -1.3411 -1.3411 1.7428 1.7428 2.1454 2.1454 2.7691 2.7691 3.4061 3.4061 3.4162 3.4162 3.5306 3.5306 4.0824 4.0824 4.4047 4.4047 6.1746 6.1746 6.2826 6.2826 6.4419 6.4419 7.2817 7.2817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1015 ( 1830 PWs) bands (ev): -4.8440 -4.8440 -4.6649 -4.6649 -3.9934 -3.9934 -3.5603 -3.5603 -2.5754 -2.5754 -2.2306 -2.2306 -1.5250 -1.5250 -1.4340 -1.4340 1.9990 1.9990 2.2735 2.2735 2.8453 2.8453 3.0698 3.0698 3.2664 3.2664 3.6044 3.6044 3.8456 3.8456 4.2281 4.2281 6.4513 6.4513 6.5366 6.5366 6.8710 6.8710 7.2116 7.2116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1863 PWs) bands (ev): -6.4341 -6.4341 -5.7162 -5.7162 -5.7117 -5.7117 -4.4068 -4.4068 -1.7107 -1.7107 0.4674 0.4674 0.5017 0.5017 1.9524 1.9524 2.2781 2.2781 2.9458 2.9458 3.2333 3.2333 3.5092 3.5092 3.6692 3.6692 4.1224 4.1224 4.6985 4.6985 5.1772 5.1772 7.8628 7.8628 7.9706 7.9706 8.0419 8.0419 8.3832 8.3832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1015 ( 1851 PWs) bands (ev): -6.3516 -6.3516 -6.1074 -6.1074 -5.2044 -5.2044 -4.6755 -4.6755 -1.3244 -1.3244 -0.4716 -0.4716 1.3402 1.3402 1.9643 1.9643 2.1094 2.1094 2.4554 2.4554 3.4393 3.4393 3.6302 3.6302 4.0832 4.0832 4.1988 4.1988 4.5720 4.5720 4.9917 4.9917 7.4919 7.4919 7.8429 7.8429 8.1142 8.1142 8.1553 8.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1838 PWs) bands (ev): -5.7956 -5.7956 -5.0974 -5.0974 -5.0923 -5.0923 -3.7461 -3.7461 -2.2037 -2.2037 -0.7474 -0.7474 -0.6236 -0.6236 0.5747 0.5747 1.3961 1.3961 2.5372 2.5372 2.6470 2.6470 3.1845 3.1845 3.2478 3.2478 3.3558 3.3558 3.9125 3.9125 4.4349 4.4349 7.3973 7.3973 7.7076 7.7076 8.0444 8.0444 8.4831 8.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1015 ( 1840 PWs) bands (ev): -5.7154 -5.7154 -5.4781 -5.4781 -4.5931 -4.5931 -4.0504 -4.0504 -1.8821 -1.8821 -1.2898 -1.2898 -0.1229 -0.1229 0.3536 0.3536 1.6205 1.6205 2.2132 2.2132 2.6270 2.6270 2.8197 2.8197 3.3409 3.3409 3.6960 3.6960 4.1159 4.1159 4.5061 4.5061 7.1419 7.1419 7.5742 7.5742 8.0548 8.0548 8.4146 8.4146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1837 PWs) bands (ev): -4.9898 -4.9898 -4.4271 -4.4271 -4.3611 -4.3611 -3.0503 -3.0503 -2.9803 -2.9803 -1.9314 -1.9314 -1.5980 -1.5980 -0.9223 -0.9223 1.5999 1.5999 2.0121 2.0121 2.2961 2.2961 2.7874 2.7874 3.1548 3.1548 3.4447 3.4447 3.6701 3.6701 3.9730 3.9730 6.8228 6.8228 7.0658 7.0658 7.6102 7.6102 8.3786 8.3786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1015 ( 1836 PWs) bands (ev): -4.9206 -4.9206 -4.7180 -4.7180 -3.9769 -3.9769 -3.5049 -3.5049 -2.5528 -2.5528 -2.1568 -2.1568 -1.3949 -1.3949 -1.0820 -1.0820 1.8285 1.8285 2.0824 2.0824 2.3489 2.3489 2.6392 2.6392 2.9443 2.9443 3.2464 3.2464 3.7352 3.7352 4.0325 4.0325 7.0807 7.0807 7.5946 7.5946 7.6296 7.6296 8.1332 8.1332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1839 PWs) bands (ev): -5.0575 -5.0575 -4.4336 -4.4336 -4.4111 -4.4111 -2.9840 -2.9840 -2.9392 -2.9392 -1.6956 -1.6956 -1.5373 -1.5373 -0.6123 -0.6123 1.5193 1.5193 1.6114 1.6114 1.9271 1.9271 2.4534 2.4534 2.7230 2.7230 3.2845 3.2845 3.6591 3.6591 3.7569 3.7569 7.1992 7.1992 7.9429 7.9429 8.7055 8.7055 8.8797 8.8797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1015 ( 1840 PWs) bands (ev): -4.9841 -4.9841 -4.7680 -4.7680 -3.9744 -3.9744 -3.4688 -3.4688 -2.4940 -2.4940 -2.0606 -2.0606 -1.1677 -1.1677 -0.7839 -0.7839 1.6731 1.6731 1.6861 1.6861 1.9958 1.9958 2.3378 2.3378 2.5047 2.5047 2.9471 2.9471 3.9232 3.9232 3.9551 3.9551 7.4815 7.4815 7.8406 7.8406 7.8727 7.8727 9.0689 9.0690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1828 PWs) bands (ev): -4.3829 -4.3829 -4.0472 -4.0472 -3.9389 -3.9389 -3.5579 -3.5579 -2.4225 -2.4225 -2.2645 -2.2645 -1.8799 -1.8799 -1.5332 -1.5332 1.2422 1.2422 1.2653 1.2653 2.0953 2.0953 2.2818 2.2818 2.3575 2.3575 3.0625 3.0625 3.4964 3.4964 3.8617 3.8617 7.1244 7.1244 7.7412 7.7412 8.5095 8.5095 8.7094 8.7094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1015 ( 1826 PWs) bands (ev): -4.3323 -4.3323 -4.1945 -4.1945 -3.7861 -3.7861 -3.6262 -3.6262 -2.3616 -2.3616 -2.2729 -2.2729 -1.8324 -1.8324 -1.6511 -1.6511 1.3156 1.3156 1.3469 1.3469 1.9595 1.9595 2.0934 2.0934 2.6062 2.6062 3.1505 3.1505 3.5618 3.5618 3.5932 3.5932 7.3804 7.3804 7.6654 7.6654 7.8883 7.8883 9.1456 9.1456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9612 ev ! total energy = -94.29365944 Ry Harris-Foulkes estimate = -94.29365944 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 18.65805816 Ry hartree contribution = 4.64817725 Ry xc contribution = -53.11493019 Ry ewald contribution = -64.48494335 Ry smearing contrib. (-TS) = -0.00002131 Ry convergence has been achieved in 8 iterations Writing output data file Ge.save init_run : 0.37s CPU 0.42s WALL ( 1 calls) electrons : 7.31s CPU 7.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.36s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.38s CPU 6.58s WALL ( 9 calls) sum_band : 0.86s CPU 0.88s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.01s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 380 calls) cegterg : 6.22s CPU 6.37s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.10s WALL ( 180 calls) addusdens : 0.01s CPU 0.01s WALL ( 9 calls) Called by *egterg: h_psi : 3.57s CPU 3.69s WALL ( 662 calls) s_psi : 0.16s CPU 0.18s WALL ( 662 calls) g_psi : 0.00s CPU 0.01s WALL ( 462 calls) cdiaghg : 2.19s CPU 2.25s WALL ( 622 calls) cegterg:over : 0.16s CPU 0.17s WALL ( 462 calls) cegterg:upda : 0.12s CPU 0.12s WALL ( 462 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 180 calls) cdiaghg:chol : 0.14s CPU 0.12s WALL ( 622 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 622 calls) cdiaghg:para : 0.12s CPU 0.14s WALL ( 1244 calls) Called by h_psi: h_psi:vloc : 3.07s CPU 3.16s WALL ( 662 calls) h_psi:vnl : 0.50s CPU 0.52s WALL ( 662 calls) add_vuspsi : 0.19s CPU 0.20s WALL ( 662 calls) General routines calbec : 0.41s CPU 0.43s WALL ( 842 calls) fft : 0.04s CPU 0.03s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 3.51s CPU 3.57s WALL ( 91880 calls) interpolate : 0.02s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 1.82s CPU 1.84s WALL ( 92225 calls) PWSCF : 8.48s CPU 9.29s WALL This run was terminated on: 19: 7: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=