Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:36:43 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 51 29 8 1887 827 128 Max 52 30 9 1890 846 135 Sum 1867 1069 313 68017 30029 4727 bravais-lattice index = 14 lattice parameter (alat) = 9.1194 a.u. unit-cell volume = 691.7268 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.119440 celldm(2)= 1.000000 celldm(3)= 1.053173 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.053173 ) 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 0.949512 ) 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 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1899024), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3798048), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1899024), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3798048), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1899024), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3798048), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1899024), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3798048), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1899024), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3798048), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1899024), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3798048), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1899024), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3798048), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1899024), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3798048), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1899024), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3798048), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1899024), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3798048), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 68017 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 30029 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 226, 68) NL pseudopotentials 0.25 Mb ( 113, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1890) G-vector shells 0.01 Mb ( 881) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 226, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.30 Mb ( 146, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99468, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 7.8 secs total energy = -309.10156932 Ry Harris-Foulkes estimate = -311.04396636 Ry estimated scf accuracy < 2.59692063 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 5.0 total cpu time spent up to now is 13.4 secs total energy = -310.08438575 Ry Harris-Foulkes estimate = -311.51914932 Ry estimated scf accuracy < 3.02167853 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 1.6 total cpu time spent up to now is 16.1 secs total energy = -310.09489210 Ry Harris-Foulkes estimate = -310.34619085 Ry estimated scf accuracy < 0.41404107 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 6.5 total cpu time spent up to now is 23.7 secs total energy = -310.65331245 Ry Harris-Foulkes estimate = -310.86341676 Ry estimated scf accuracy < 0.70924546 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26.3 secs total energy = -310.59088498 Ry Harris-Foulkes estimate = -310.67119366 Ry estimated scf accuracy < 0.30284792 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.0 secs total energy = -310.64779645 Ry Harris-Foulkes estimate = -310.65272290 Ry estimated scf accuracy < 0.01628046 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 6.4 total cpu time spent up to now is 35.6 secs total energy = -310.65173942 Ry Harris-Foulkes estimate = -310.65200160 Ry estimated scf accuracy < 0.00225271 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 3.4 total cpu time spent up to now is 39.1 secs total energy = -310.65162767 Ry Harris-Foulkes estimate = -310.65197046 Ry estimated scf accuracy < 0.00122078 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.0 total cpu time spent up to now is 42.3 secs total energy = -310.65164296 Ry Harris-Foulkes estimate = -310.65172981 Ry estimated scf accuracy < 0.00029702 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 4.3 total cpu time spent up to now is 46.8 secs total energy = -310.65172816 Ry Harris-Foulkes estimate = -310.65173400 Ry estimated scf accuracy < 0.00001055 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 4.1 total cpu time spent up to now is 51.8 secs total energy = -310.65173537 Ry Harris-Foulkes estimate = -310.65173594 Ry estimated scf accuracy < 0.00000189 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.6 total cpu time spent up to now is 54.8 secs total energy = -310.65173511 Ry Harris-Foulkes estimate = -310.65173552 Ry estimated scf accuracy < 0.00000092 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.1 total cpu time spent up to now is 58.6 secs total energy = -310.65173542 Ry Harris-Foulkes estimate = -310.65173543 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 4.2 total cpu time spent up to now is 64.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3777 PWs) bands (ev): -31.1993 -31.1993 -14.8681 -14.8681 -12.7435 -12.7435 -12.4350 -12.4350 -12.2928 -12.2928 -11.5999 -11.5999 -11.5725 -11.5725 -10.9933 -10.9933 -10.0507 -10.0507 -10.0260 -10.0260 -5.3913 -5.3913 -0.9396 -0.9396 -0.1493 -0.1493 0.6592 0.6592 0.7069 0.7069 1.2577 1.2577 1.3127 1.3127 3.9097 3.9097 4.2255 4.2255 4.2280 4.2280 4.6139 4.6139 5.2446 5.2446 5.2637 5.2637 5.6210 5.6210 5.6454 5.6454 5.6669 5.6669 5.6869 5.6869 5.7196 5.7196 9.9323 9.9323 11.4986 11.4986 14.1428 14.1428 14.1534 14.1535 14.1652 14.1652 14.3743 14.3743 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 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 0.1899 ( 3765 PWs) bands (ev): -31.1992 -31.1992 -14.8920 -14.8920 -12.6759 -12.6759 -12.3936 -12.3936 -12.3316 -12.3316 -11.5197 -11.5197 -11.4746 -11.4746 -11.1431 -11.1431 -10.1200 -10.1200 -10.1001 -10.1001 -5.3809 -5.3809 -0.7402 -0.7402 -0.1894 -0.1894 0.7383 0.7383 0.7885 0.7885 1.2044 1.2044 1.2582 1.2582 4.0188 4.0188 4.3207 4.3207 4.3220 4.3220 4.4364 4.4364 5.1134 5.1134 5.1296 5.1296 5.4018 5.4018 5.5607 5.5607 5.5846 5.5846 5.7783 5.7783 5.7968 5.7968 10.2399 10.2399 11.6653 11.6653 13.9337 13.9337 13.9592 13.9592 14.0042 14.0042 14.3426 14.3426 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 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 0.3798 ( 3717 PWs) bands (ev): -31.1991 -31.1991 -14.9285 -14.9285 -12.6388 -12.6388 -12.3826 -12.3826 -12.1560 -12.1560 -11.4890 -11.4890 -11.3693 -11.3693 -11.3083 -11.3083 -10.2475 -10.2475 -10.2394 -10.2394 -5.3638 -5.3638 -0.3791 -0.3791 -0.2539 -0.2539 0.8730 0.8730 0.9275 0.9275 1.1227 1.1227 1.1751 1.1751 4.0225 4.0225 4.3278 4.3278 4.5192 4.5192 4.5204 4.5204 4.8466 4.8466 4.8561 4.8561 4.9037 4.9037 5.5230 5.5230 5.5498 5.5498 5.8986 5.8986 5.9146 5.9146 10.6954 10.6954 11.9488 11.9488 13.6264 13.6264 13.6825 13.6825 13.7811 13.7811 14.2479 14.2479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3759 PWs) bands (ev): -31.1991 -31.1991 -14.7465 -14.7465 -12.7267 -12.7267 -12.4412 -12.4412 -12.3451 -12.3451 -11.8313 -11.8313 -11.5772 -11.5772 -10.9479 -10.9479 -10.1171 -10.1171 -10.0835 -10.0835 -4.9775 -4.9775 -1.0178 -1.0178 -0.2129 -0.2129 0.7336 0.7336 0.8229 0.8229 1.2330 1.2330 1.7149 1.7149 3.6227 3.6227 4.0737 4.0737 4.2769 4.2769 4.8972 4.8972 4.9225 4.9225 5.1680 5.1680 5.1747 5.1747 5.3066 5.3066 5.6950 5.6950 5.7498 5.7498 5.9904 5.9904 10.4005 10.4005 11.5288 11.5288 14.0608 14.0608 14.0972 14.0972 14.1757 14.1757 14.4842 14.4842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1899 ( 3763 PWs) bands (ev): -31.1991 -31.1991 -14.7632 -14.7632 -12.6959 -12.6959 -12.4341 -12.4341 -12.3034 -12.3034 -11.8252 -11.8252 -11.4699 -11.4699 -11.0940 -11.0940 -10.2107 -10.2107 -10.0750 -10.0750 -4.9647 -4.9647 -0.8747 -0.8747 -0.2559 -0.2559 0.7525 0.7525 0.9022 0.9022 1.2336 1.2336 1.6817 1.6817 3.6618 3.6618 4.1728 4.1728 4.3183 4.3183 4.6500 4.6500 5.0186 5.0186 5.0565 5.0565 5.1031 5.1031 5.3379 5.3379 5.5862 5.5862 5.7846 5.7846 5.9410 5.9410 10.5927 10.5927 11.6725 11.6725 13.7726 13.7726 14.0790 14.0790 14.1141 14.1141 14.4580 14.4580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3798 ( 3746 PWs) bands (ev): -31.1989 -31.1989 -14.7889 -14.7889 -12.6725 -12.6725 -12.4271 -12.4271 -12.1837 -12.1837 -11.6730 -11.6730 -11.4359 -11.4359 -11.3465 -11.3465 -10.2801 -10.2801 -10.1511 -10.1511 -4.9436 -4.9436 -0.6253 -0.6253 -0.3242 -0.3242 0.7963 0.7963 1.0002 1.0002 1.2642 1.2642 1.6238 1.6238 3.7562 3.7562 4.1811 4.1811 4.3499 4.3499 4.6161 4.6161 4.8099 4.8099 5.0069 5.0069 5.0275 5.0275 5.2848 5.2848 5.3919 5.3919 5.8642 5.8642 5.9432 5.9432 10.8810 10.8810 11.9290 11.9290 13.6172 13.6172 13.7530 13.7530 14.0508 14.0508 14.3597 14.3597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3785 PWs) bands (ev): -31.1988 -31.1988 -14.4192 -14.4192 -12.7940 -12.7940 -12.6423 -12.6423 -12.4284 -12.4284 -12.0821 -12.0821 -11.4924 -11.4924 -10.9543 -10.9543 -10.2406 -10.2406 -10.1878 -10.1878 -4.0652 -4.0652 -1.3083 -1.3083 -0.1084 -0.1084 0.8531 0.8531 1.1096 1.1096 1.2339 1.2339 2.1678 2.1678 3.1649 3.1649 3.7123 3.7123 4.1012 4.1012 4.7337 4.7337 4.7971 4.7971 4.9049 4.9049 4.9950 4.9950 5.3600 5.3600 5.6630 5.6630 5.8012 5.8012 6.0721 6.0721 11.0787 11.0787 11.5025 11.5025 13.8786 13.8786 13.9434 13.9434 14.1976 14.1976 14.8446 14.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1899 ( 3769 PWs) bands (ev): -31.1987 -31.1987 -14.4108 -14.4108 -12.8657 -12.8657 -12.5814 -12.5814 -12.2974 -12.2974 -12.1798 -12.1798 -11.4897 -11.4897 -11.0107 -11.0107 -10.3063 -10.3063 -10.1267 -10.1267 -4.0472 -4.0472 -1.2699 -1.2699 -0.1532 -0.1532 0.8000 0.8000 1.1726 1.1726 1.3122 1.3122 2.1718 2.1718 3.1501 3.1501 3.7602 3.7602 4.1570 4.1570 4.5092 4.5092 4.8232 4.8232 5.0298 5.0298 5.1053 5.1053 5.2477 5.2477 5.6168 5.6168 5.8495 5.8495 5.9755 5.9755 11.1064 11.1064 11.5890 11.5890 13.7332 13.7332 14.1149 14.1149 14.1664 14.1664 14.7443 14.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3798 ( 3754 PWs) bands (ev): -31.1986 -31.1986 -14.3979 -14.3979 -12.8806 -12.8806 -12.5784 -12.5784 -12.3423 -12.3423 -11.9797 -11.9797 -11.6173 -11.6173 -11.0663 -11.0663 -10.3870 -10.3870 -10.0625 -10.0625 -4.0186 -4.0186 -1.2047 -1.2047 -0.2260 -0.2260 0.7136 0.7136 1.2546 1.2546 1.4936 1.4936 2.1528 2.1528 3.1176 3.1176 3.8446 3.8446 4.2966 4.2966 4.3226 4.3226 4.8175 4.8175 5.0660 5.0660 5.1033 5.1033 5.1768 5.1768 5.7173 5.7173 5.7492 5.7492 5.8709 5.8709 11.1320 11.1320 11.7861 11.7861 13.7095 13.7095 13.9245 13.9245 14.1603 14.1603 14.7831 14.7832 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 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 ( 3764 PWs) bands (ev): -31.1986 -31.1986 -14.1477 -14.1477 -13.1175 -13.1175 -12.6951 -12.6951 -12.4213 -12.4213 -12.1004 -12.1004 -11.3815 -11.3815 -11.0529 -11.0529 -10.2784 -10.2784 -10.2412 -10.2412 -3.4846 -3.4846 -1.5916 -1.5916 0.0706 0.0706 0.8968 0.8968 1.1962 1.1962 1.3558 1.3558 1.9152 1.9152 3.2726 3.2726 3.4852 3.4852 4.0050 4.0050 4.4894 4.4894 4.6839 4.6839 4.8735 4.8735 5.2799 5.2799 5.4309 5.4309 5.4321 5.4321 5.8837 5.8837 6.0763 6.0763 11.2068 11.2068 11.5705 11.5705 13.7438 13.7438 13.8902 13.8902 14.2324 14.2324 15.3914 15.3914 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 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 0.1899 ( 3766 PWs) bands (ev): -31.1985 -31.1985 -14.1013 -14.1013 -13.2067 -13.2067 -12.6407 -12.6407 -12.3278 -12.3278 -12.1927 -12.1927 -11.5069 -11.5069 -10.9388 -10.9388 -10.3939 -10.3939 -10.1415 -10.1415 -3.4560 -3.4560 -1.6107 -1.6107 0.0010 0.0010 0.8824 0.8824 1.3370 1.3370 1.4123 1.4123 1.8166 1.8166 3.3341 3.3341 3.4782 3.4782 4.0425 4.0425 4.3755 4.3755 4.8523 4.8523 4.9199 4.9199 5.1529 5.1529 5.3946 5.3946 5.4892 5.4892 5.9026 5.9026 6.0019 6.0019 11.3308 11.3308 11.4596 11.4596 13.8467 13.8467 13.9787 13.9787 14.1811 14.1811 15.0957 15.0957 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 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 0.3798 ( 3762 PWs) bands (ev): -31.1984 -31.1984 -14.0153 -14.0153 -13.3082 -13.3082 -12.6309 -12.6309 -12.3856 -12.3856 -12.0218 -12.0218 -11.7116 -11.7116 -10.7936 -10.7936 -10.5818 -10.5818 -10.0234 -10.0234 -3.4101 -3.4101 -1.6407 -1.6407 -0.1072 -0.1072 0.8776 0.8776 1.4688 1.4688 1.5972 1.5972 1.6826 1.6826 3.3947 3.3947 3.4685 3.4685 4.1628 4.1628 4.2501 4.2501 4.8358 4.8358 4.9395 4.9395 5.1303 5.1303 5.4729 5.4729 5.5533 5.5533 5.8191 5.8191 5.9219 5.9219 11.3025 11.3025 11.5834 11.5834 13.7846 13.7846 14.0880 14.0880 14.1416 14.1416 14.9661 14.9661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3770 PWs) bands (ev): -31.1988 -31.1988 -14.5166 -14.5166 -12.7814 -12.7814 -12.5719 -12.5719 -12.3528 -12.3528 -12.0394 -12.0394 -11.5703 -11.5703 -10.9381 -10.9381 -10.2875 -10.2875 -10.0814 -10.0814 -4.3039 -4.3039 -1.2332 -1.2332 -0.1591 -0.1591 0.7703 0.7703 1.0905 1.0905 1.2335 1.2335 2.2256 2.2256 2.9582 2.9582 4.0858 4.0858 4.1652 4.1652 4.6683 4.6683 4.8036 4.8036 5.0183 5.0183 5.0762 5.0762 5.2447 5.2447 5.6162 5.6162 5.8485 5.8485 6.0696 6.0696 10.9258 10.9258 11.5108 11.5108 13.8236 13.8236 14.1274 14.1274 14.1416 14.1416 14.6272 14.6272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1899 ( 3768 PWs) bands (ev): -31.1988 -31.1988 -14.5146 -14.5146 -12.6960 -12.6960 -12.4729 -12.4729 -12.3660 -12.3660 -12.2715 -12.2715 -11.4773 -11.4773 -11.0672 -11.0672 -10.2164 -10.2164 -10.0712 -10.0712 -4.2993 -4.2993 -1.1732 -1.1732 -0.2150 -0.2150 0.7378 0.7378 1.0775 1.0775 1.2793 1.2793 2.1685 2.1685 3.0223 3.0223 4.0713 4.0713 4.2527 4.2527 4.6217 4.6217 4.9030 4.9030 4.9209 4.9209 5.1123 5.1123 5.3653 5.3653 5.5081 5.5081 5.9425 5.9425 5.9558 5.9558 10.9966 10.9966 11.6641 11.6641 13.8033 13.8033 13.9978 13.9978 14.1370 14.1370 14.4681 14.4682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3798 ( 3755 PWs) bands (ev): -31.1987 -31.1987 -14.5183 -14.5183 -12.7071 -12.7071 -12.5157 -12.5157 -12.2814 -12.2814 -12.1547 -12.1547 -11.5440 -11.5440 -11.1239 -11.1239 -10.2897 -10.2897 -10.0803 -10.0803 -4.2738 -4.2738 -1.0548 -1.0548 -0.2637 -0.2637 0.6757 0.6757 1.1809 1.1809 1.3857 1.3857 2.1690 2.1690 3.0487 3.0487 4.1203 4.1203 4.2848 4.2848 4.5761 4.5761 4.8987 4.8987 4.9297 4.9297 5.0145 5.0145 5.2100 5.2100 5.5816 5.5816 5.7665 5.7665 5.9790 5.9790 11.0921 11.0921 11.8765 11.8765 13.6402 13.6402 13.7491 13.7491 14.1577 14.1577 14.7030 14.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3765 PWs) bands (ev): -31.1986 -31.1986 -14.1399 -14.1399 -13.2118 -13.2118 -12.6121 -12.6121 -12.3220 -12.3220 -12.0953 -12.0953 -11.5422 -11.5422 -10.9780 -10.9780 -10.5008 -10.5008 -10.0333 -10.0333 -3.4125 -3.4125 -1.7160 -1.7160 0.0844 0.0844 0.7061 0.7061 1.2683 1.2683 1.5501 1.5501 2.1204 2.1204 2.8326 2.8326 3.2836 3.2836 4.3661 4.3661 4.6278 4.6278 4.7668 4.7668 4.9184 4.9184 5.1724 5.1724 5.2319 5.2319 5.6400 5.6400 5.8437 5.8437 6.0390 6.0390 11.2496 11.2496 11.4344 11.4344 13.7645 13.7645 13.9481 13.9481 14.1314 14.1314 14.9030 14.9030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1899 ( 3770 PWs) bands (ev): -31.1985 -31.1985 -14.0966 -14.0966 -13.1248 -13.1248 -12.6372 -12.6372 -12.3558 -12.3558 -12.2590 -12.2590 -11.6705 -11.6705 -10.8879 -10.8879 -10.4232 -10.4232 -9.9554 -9.9554 -3.4142 -3.4142 -1.7249 -1.7249 0.0022 0.0022 0.6061 0.6061 1.2352 1.2352 1.5564 1.5564 2.1197 2.1197 2.8536 2.8536 3.3628 3.3628 4.4103 4.4103 4.5889 4.5889 4.8253 4.8253 4.9919 4.9919 5.2649 5.2649 5.3399 5.3399 5.6070 5.6070 5.8808 5.8808 6.0051 6.0051 11.3623 11.3623 11.5667 11.5667 13.7170 13.7170 13.9210 13.9210 14.0918 14.0919 14.3429 14.3430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3798 ( 3773 PWs) bands (ev): -31.1984 -31.1984 -14.0456 -14.0456 -13.1219 -13.1219 -12.6702 -12.6702 -12.3962 -12.3962 -12.2992 -12.2992 -11.6348 -11.6348 -10.8261 -10.8261 -10.4698 -10.4698 -9.9826 -9.9826 -3.3864 -3.3864 -1.7233 -1.7233 -0.0287 -0.0287 0.6020 0.6020 1.3683 1.3683 1.6044 1.6044 2.1180 2.1180 2.8737 2.8737 3.4013 3.4013 4.4026 4.4026 4.5530 4.5530 4.8094 4.8094 4.9922 4.9922 5.2317 5.2317 5.3104 5.3104 5.6537 5.6537 5.8381 5.8381 5.9261 5.9261 11.3087 11.3087 11.6960 11.6960 13.7117 13.7117 13.8710 13.8710 14.1754 14.1754 14.4865 14.4865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3762 PWs) bands (ev): -31.1985 -31.1985 -13.7238 -13.7238 -13.7094 -13.7094 -12.5835 -12.5835 -12.2110 -12.2110 -12.0449 -12.0449 -11.7189 -11.7189 -10.8023 -10.8023 -10.7971 -10.7971 -9.9378 -9.9378 -2.5300 -2.5300 -2.5177 -2.5177 0.3783 0.3783 0.4093 0.4093 1.3314 1.3314 2.1453 2.1453 2.1548 2.1548 2.2554 2.2554 2.9231 2.9231 4.5841 4.5841 4.7044 4.7044 4.9120 4.9120 4.9129 4.9129 5.1463 5.1463 5.1464 5.1464 5.8116 5.8116 5.8182 5.8182 5.8542 5.8542 11.3194 11.3194 11.3224 11.3224 13.8708 13.8708 13.9182 13.9182 13.9340 13.9340 14.9854 14.9857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1899 ( 3753 PWs) bands (ev): -31.1984 -31.1984 -13.6351 -13.6351 -13.6316 -13.6316 -12.6121 -12.6121 -12.3088 -12.3088 -12.2657 -12.2657 -11.8653 -11.8653 -10.6651 -10.6651 -10.6366 -10.6366 -9.8585 -9.8585 -2.5492 -2.5492 -2.5362 -2.5362 0.2730 0.2730 0.3051 0.3051 1.1334 1.1334 2.2145 2.2145 2.2169 2.2169 2.2764 2.2764 2.9868 2.9868 4.6935 4.6935 4.7452 4.7452 4.7465 4.7465 4.9368 4.9368 5.3739 5.3739 5.3793 5.3793 5.6940 5.6940 5.9063 5.9063 5.9150 5.9150 11.5169 11.5169 11.5191 11.5191 13.6494 13.6494 13.7132 13.7132 14.0484 14.0484 14.2809 14.2858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3798 ( 3801 PWs) bands (ev): -31.1983 -31.1983 -13.5568 -13.5568 -13.5477 -13.5477 -12.7404 -12.7404 -12.4701 -12.4701 -12.4000 -12.4000 -11.6260 -11.6260 -10.6241 -10.6241 -10.5865 -10.5865 -9.9581 -9.9581 -2.5484 -2.5484 -2.5358 -2.5358 0.3166 0.3166 0.3472 0.3472 1.1533 1.1533 2.2492 2.2492 2.2588 2.2588 2.3091 2.3091 2.9778 2.9778 4.6627 4.6627 4.7313 4.7313 4.7367 4.7367 4.9694 4.9694 5.3090 5.3090 5.3161 5.3161 5.7056 5.7056 5.8891 5.8891 5.8974 5.8974 11.5165 11.5165 11.5191 11.5191 13.8378 13.8378 13.8494 13.8494 14.1194 14.1194 14.2072 14.2072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.1899 ( 3768 PWs) bands (ev): -31.1988 -31.1988 -14.5215 -14.5215 -12.8393 -12.8393 -12.5898 -12.5898 -12.2618 -12.2618 -11.8612 -11.8612 -11.6565 -11.6565 -10.9569 -10.9569 -10.4208 -10.4208 -10.0853 -10.0853 -4.2816 -4.2816 -1.1588 -1.1588 -0.1780 -0.1780 0.7391 0.7391 1.2077 1.2077 1.3006 1.3006 2.2706 2.2706 2.9645 2.9645 4.1498 4.1498 4.1559 4.1559 4.5351 4.5351 4.7336 4.7336 4.9128 4.9128 5.0949 5.0949 5.1991 5.1991 5.6944 5.6944 5.7793 5.7793 5.9956 5.9956 10.9644 10.9644 11.5917 11.5917 13.6442 13.6442 14.1484 14.1484 14.2257 14.2257 14.6172 14.6172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.3798 ( 3755 PWs) bands (ev): -31.1987 -31.1987 -14.5228 -14.5228 -12.7918 -12.7918 -12.5323 -12.5323 -12.3078 -12.3078 -11.9303 -11.9303 -11.5000 -11.5000 -11.1648 -11.1648 -10.4195 -10.4195 -10.0700 -10.0700 -4.2629 -4.2629 -1.0519 -1.0519 -0.2444 -0.2444 0.6774 0.6774 1.2677 1.2677 1.4174 1.4174 2.2360 2.2360 3.0279 3.0279 4.1626 4.1626 4.2454 4.2454 4.3415 4.3415 4.8196 4.8196 4.9271 4.9271 5.0470 5.0470 5.1791 5.1791 5.6084 5.6084 5.8739 5.8739 5.8813 5.8813 11.0420 11.0420 11.8164 11.8164 13.6749 13.6749 13.8877 13.8877 14.1480 14.1480 14.6867 14.6867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.1899 ( 3770 PWs) bands (ev): -31.1985 -31.1985 -14.1196 -14.1196 -13.2539 -13.2539 -12.6667 -12.6667 -12.2600 -12.2600 -12.0412 -12.0412 -11.5052 -11.5052 -10.9265 -10.9265 -10.5701 -10.5701 -10.1431 -10.1431 -3.3837 -3.3837 -1.7103 -1.7103 0.1019 0.1019 0.7746 0.7746 1.4269 1.4269 1.5882 1.5882 2.1183 2.1183 2.8514 2.8514 3.3149 3.3149 4.3109 4.3109 4.4084 4.4084 4.7743 4.7743 4.8981 4.8981 5.0232 5.0232 5.3238 5.3238 5.5790 5.5790 5.8666 5.8666 5.9883 5.9883 11.1918 11.1918 11.3796 11.3796 13.8362 13.8362 14.0568 14.0568 14.2034 14.2034 15.0796 15.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.3798 ( 3773 PWs) bands (ev): -31.1984 -31.1984 -14.0620 -14.0620 -13.2076 -13.2076 -12.6518 -12.6518 -12.4137 -12.4137 -12.1422 -12.1422 -11.4860 -11.4860 -10.8741 -10.8741 -10.5700 -10.5700 -10.0854 -10.0854 -3.3678 -3.3678 -1.7155 -1.7155 0.0271 0.0271 0.7000 0.7000 1.5058 1.5058 1.6382 1.6382 2.1096 2.1096 2.8765 2.8765 3.3751 3.3751 4.3414 4.3414 4.3982 4.3982 4.7929 4.7929 4.9404 4.9404 5.0197 5.0197 5.3068 5.3068 5.6874 5.6874 5.8547 5.8547 5.9011 5.9011 11.2017 11.2017 11.5578 11.5578 13.8430 13.8430 13.9769 13.9769 14.1466 14.1466 14.9076 14.9077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.1899 ( 3753 PWs) bands (ev): -31.1984 -31.1984 -13.7103 -13.7103 -13.6956 -13.6956 -12.6998 -12.6998 -12.2340 -12.2340 -12.0379 -12.0379 -11.4212 -11.4212 -10.8413 -10.8413 -10.8379 -10.8379 -10.1115 -10.1115 -2.5175 -2.5175 -2.5062 -2.5062 0.4919 0.4919 0.5201 0.5201 1.4777 1.4777 2.1552 2.1552 2.1726 2.1726 2.2673 2.2673 2.9348 2.9348 4.3122 4.3122 4.6801 4.6801 4.7733 4.7733 4.7757 4.7757 5.2002 5.2002 5.2031 5.2031 5.6957 5.6957 5.7037 5.7037 5.9902 5.9902 11.2127 11.2127 11.2160 11.2160 13.9856 13.9856 14.0604 14.0604 14.0876 14.0876 15.4532 15.4532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.3798 ( 3801 PWs) bands (ev): -31.1983 -31.1983 -13.6089 -13.6089 -13.6058 -13.6058 -12.7523 -12.7523 -12.4268 -12.4268 -12.2669 -12.2669 -11.3730 -11.3730 -10.7204 -10.7204 -10.6938 -10.6938 -10.1302 -10.1302 -2.5288 -2.5288 -2.5172 -2.5172 0.4473 0.4473 0.4753 0.4753 1.3575 1.3575 2.2325 2.2325 2.2434 2.2434 2.2955 2.2955 2.9401 2.9401 4.5722 4.5722 4.6544 4.6544 4.7469 4.7469 4.7500 4.7500 5.1653 5.1653 5.1711 5.1711 5.7918 5.7918 5.7997 5.7997 5.9129 5.9129 11.3240 11.3240 11.3269 11.3269 13.9353 13.9353 13.9490 13.9490 14.1652 14.1652 14.8798 14.8803 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.6421 ev ! total energy = -310.65173543 Ry Harris-Foulkes estimate = -310.65173544 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.84719904 Ry hartree contribution = 75.44978224 Ry xc contribution = -80.64144573 Ry ewald contribution = -221.61287291 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CaxAsO3x2.save init_run : 1.40s CPU 1.47s WALL ( 1 calls) electrons : 59.91s CPU 60.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.72s CPU 53.62s WALL ( 14 calls) sum_band : 6.48s CPU 6.60s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.60s CPU 0.61s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 783 calls) cegterg : 51.54s CPU 52.32s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.72s WALL ( 378 calls) addusdens : 0.50s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 28.51s CPU 28.98s WALL ( 1905 calls) s_psi : 1.45s CPU 1.44s WALL ( 1905 calls) g_psi : 0.07s CPU 0.06s WALL ( 1500 calls) cdiaghg : 17.61s CPU 17.78s WALL ( 1878 calls) cegterg:over : 1.71s CPU 1.74s WALL ( 1500 calls) cegterg:upda : 1.40s CPU 1.49s WALL ( 1500 calls) cegterg:last : 0.42s CPU 0.46s WALL ( 383 calls) cdiaghg:chol : 0.94s CPU 1.03s WALL ( 1878 calls) cdiaghg:inve : 0.78s CPU 0.70s WALL ( 1878 calls) cdiaghg:para : 1.27s CPU 1.24s WALL ( 3756 calls) Called by h_psi: h_psi:vloc : 24.50s CPU 24.95s WALL ( 1905 calls) h_psi:vnl : 3.95s CPU 3.94s WALL ( 1905 calls) add_vuspsi : 1.78s CPU 1.76s WALL ( 1905 calls) General routines calbec : 3.01s CPU 2.81s WALL ( 2283 calls) fft : 0.17s CPU 0.19s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 26.82s CPU 27.33s WALL ( 343296 calls) interpolate : 0.07s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 10.69s CPU 10.58s WALL ( 343861 calls) PWSCF : 1m 4.22s CPU 1m 7.95s WALL This run was terminated on: 19:37:51 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=