Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:46 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 114 58 16 12310 4432 632 Max 115 59 17 12321 4470 638 Sum 4117 2095 583 443285 160237 22913 bravais-lattice index = 14 lattice parameter (alat) = 12.2137 a.u. unit-cell volume = 3258.9490 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 12.213677 celldm(2)= 1.000000 celldm(3)= 2.065417 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.065417 ) 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 0.484164 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 1.00) Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 1.0327083 ) 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 ) 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 ) ( 1.0327083 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.0327083 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0327083 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0327083 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0327083 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1613879), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1613879), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1613879), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1613879), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1613879), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1613879), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1613879), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 443285 G-vectors FFT dimensions: ( 80, 80, 162) Smooth grid: 160237 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.82 Mb ( 1128, 164) NL pseudopotentials 3.79 Mb ( 564, 440) Each V/rho on FFT grid 0.49 Mb ( 32000) Each G-vector array 0.09 Mb ( 12314) G-vector shells 0.04 Mb ( 5633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.29 Mb ( 1128, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.20 Mb ( 440, 2, 164) Arrays for rho mixing 3.91 Mb ( 32000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.99255, renormalised to 136.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 116.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 5.6 total cpu time spent up to now is 49.0 secs total energy = -671.06480168 Ry Harris-Foulkes estimate = -671.26873368 Ry estimated scf accuracy < 0.42571068 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 5.1 total cpu time spent up to now is 75.1 secs total energy = -671.04930904 Ry Harris-Foulkes estimate = -671.28436500 Ry estimated scf accuracy < 0.46260706 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 3.7 total cpu time spent up to now is 94.9 secs total energy = -671.16671475 Ry Harris-Foulkes estimate = -671.19789284 Ry estimated scf accuracy < 0.07673639 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.3 total cpu time spent up to now is 114.6 secs total energy = -671.18116637 Ry Harris-Foulkes estimate = -671.18505480 Ry estimated scf accuracy < 0.00745743 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 7.1 total cpu time spent up to now is 143.1 secs total energy = -671.18280803 Ry Harris-Foulkes estimate = -671.18417256 Ry estimated scf accuracy < 0.00327771 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 5.9 total cpu time spent up to now is 166.2 secs total energy = -671.18347308 Ry Harris-Foulkes estimate = -671.18367446 Ry estimated scf accuracy < 0.00057408 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 3.7 total cpu time spent up to now is 184.5 secs total energy = -671.18356152 Ry Harris-Foulkes estimate = -671.18358845 Ry estimated scf accuracy < 0.00006096 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 3.2 total cpu time spent up to now is 203.0 secs total energy = -671.18357912 Ry Harris-Foulkes estimate = -671.18357962 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 4.7 total cpu time spent up to now is 226.8 secs total energy = -671.18357992 Ry Harris-Foulkes estimate = -671.18358018 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 242.8 secs total energy = -671.18358004 Ry Harris-Foulkes estimate = -671.18358004 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 4.9 total cpu time spent up to now is 272.5 secs total energy = -671.18358008 Ry Harris-Foulkes estimate = -671.18358010 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 293.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19989 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6646 -22.6646 -22.1680 -22.1680 -22.1680 -22.1680 -22.1469 -22.1469 -22.1468 -22.1468 -9.6284 -9.6284 -9.5384 -9.5384 -8.5818 -8.5818 -8.4098 -8.4098 -6.8335 -6.8335 -6.8302 -6.8302 -6.8183 -6.8183 -6.8153 -6.8153 -6.6507 -6.6507 -6.6468 -6.6468 -6.6314 -6.6314 -6.6277 -6.6277 -4.7341 -4.7341 -4.4743 -4.4743 -2.6965 -2.6965 -2.5023 -2.5023 -0.1420 -0.1420 -0.0831 -0.0831 0.2508 0.2508 0.3137 0.3137 0.4023 0.4023 0.4654 0.4654 1.0180 1.0180 1.0986 1.0986 1.1153 1.1153 1.2050 1.2050 2.3014 2.3014 2.3527 2.3527 2.3916 2.3916 2.4038 2.4038 2.5125 2.5125 2.6247 2.6247 2.6418 2.6418 2.9714 2.9714 2.9898 2.9898 3.0988 3.0988 3.1166 3.1166 3.1785 3.1785 3.2038 3.2038 3.5805 3.5805 3.6410 3.6410 3.6458 3.6458 3.7408 3.7408 3.8127 3.8127 3.8748 3.8748 3.8840 3.8840 3.9237 3.9237 3.9480 3.9480 4.0493 4.0493 4.0638 4.0638 4.4120 4.4120 4.4726 4.4726 4.7941 4.7941 4.9844 4.9844 5.0098 5.0098 5.1544 5.1544 5.5550 5.5550 5.6685 5.6685 5.7566 5.7566 5.8491 5.8491 7.5655 7.5655 7.5682 7.5682 7.9154 7.9154 7.9251 7.9251 7.9412 7.9412 7.9486 7.9486 8.0259 8.0259 8.1060 8.1060 8.4294 8.4294 8.5230 8.5230 8.5506 8.5506 9.0096 9.0096 9.0215 9.0215 9.0240 9.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1614 ( 20020 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6646 -22.6646 -22.1680 -22.1680 -22.1680 -22.1680 -22.1469 -22.1469 -22.1469 -22.1469 -9.6080 -9.6080 -9.5633 -9.5633 -8.5371 -8.5371 -8.4514 -8.4514 -6.8300 -6.8300 -6.8268 -6.8268 -6.8224 -6.8224 -6.8193 -6.8193 -6.6456 -6.6456 -6.6417 -6.6417 -6.6360 -6.6360 -6.6322 -6.6322 -4.6722 -4.6722 -4.5427 -4.5427 -2.6445 -2.6445 -2.5478 -2.5478 -0.1251 -0.1251 -0.0956 -0.0956 0.2847 0.2847 0.3477 0.3477 0.3598 0.3598 0.4229 0.4229 1.0432 1.0432 1.0828 1.0828 1.1427 1.1427 1.1869 1.1869 2.3106 2.3106 2.3361 2.3361 2.3873 2.3873 2.3942 2.3942 2.5767 2.5767 2.5973 2.5973 2.6376 2.6376 2.8103 2.8103 3.1045 3.1045 3.1052 3.1052 3.1160 3.1160 3.1616 3.1616 3.3014 3.3014 3.5440 3.5440 3.6431 3.6431 3.6808 3.6808 3.6825 3.6825 3.7582 3.7582 3.7760 3.7760 3.8073 3.8073 4.0294 4.0294 4.0305 4.0305 4.0643 4.0643 4.0691 4.0691 4.4800 4.4800 4.5050 4.5050 4.8417 4.8417 4.9401 4.9401 5.0397 5.0397 5.1149 5.1149 5.5791 5.5791 5.6795 5.6795 5.6891 5.6891 5.7790 5.7790 7.5676 7.5676 7.5691 7.5691 7.8987 7.8987 7.9068 7.9068 7.9229 7.9229 7.9330 7.9330 7.9388 7.9388 7.9465 7.9465 8.6924 8.6924 8.7101 8.7101 8.7381 8.7381 8.9376 8.9376 8.9653 8.9653 8.9877 8.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 20024 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1680 -22.1680 -22.1469 -22.1469 -22.1468 -22.1468 -9.5789 -9.5789 -9.5020 -9.5020 -8.5317 -8.5317 -8.3836 -8.3836 -6.9969 -6.9969 -6.9296 -6.9296 -6.8721 -6.8721 -6.8241 -6.8241 -6.7390 -6.7390 -6.7115 -6.7115 -6.6782 -6.6782 -6.6471 -6.6471 -4.5553 -4.5553 -4.3352 -4.3352 -2.5977 -2.5977 -2.4361 -2.4361 -0.0484 -0.0484 -0.0061 -0.0061 0.3150 0.3150 0.3948 0.3948 0.4577 0.4577 0.5698 0.5698 0.9968 0.9968 1.0220 1.0220 1.2440 1.2440 1.3549 1.3549 2.2364 2.2364 2.2638 2.2638 2.3558 2.3558 2.4037 2.4037 2.6166 2.6166 2.7291 2.7291 2.8952 2.8952 2.9722 2.9722 3.0061 3.0061 3.0544 3.0544 3.0977 3.0977 3.1150 3.1150 3.1873 3.1873 3.4102 3.4102 3.4258 3.4258 3.4528 3.4528 3.6150 3.6150 3.7844 3.7844 3.8453 3.8453 3.9626 3.9626 4.0054 4.0054 4.0532 4.0532 4.1032 4.1032 4.1514 4.1514 4.2003 4.2003 4.4846 4.4846 4.6088 4.6088 4.6537 4.6537 4.7795 4.7795 4.8934 4.8934 5.2996 5.2996 5.5451 5.5451 5.5863 5.5863 5.7957 5.7957 7.6779 7.6779 7.7131 7.7131 7.9004 7.9004 7.9326 7.9326 7.9851 7.9851 8.0552 8.0552 8.2278 8.2278 8.3137 8.3137 8.5008 8.5008 8.6450 8.6450 8.8165 8.8165 8.9416 8.9416 9.0447 9.0447 9.0885 9.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1614 ( 20034 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1680 -22.1680 -22.1469 -22.1469 -22.1469 -22.1469 -9.5613 -9.5613 -9.5230 -9.5230 -8.4935 -8.4935 -8.4197 -8.4197 -6.9830 -6.9830 -6.9506 -6.9506 -6.8604 -6.8604 -6.8347 -6.8347 -6.7312 -6.7312 -6.6970 -6.6970 -6.6849 -6.6849 -6.6564 -6.6564 -4.5026 -4.5026 -4.3929 -4.3929 -2.5544 -2.5544 -2.4739 -2.4739 -0.0393 -0.0393 -0.0194 -0.0194 0.3425 0.3425 0.3966 0.3966 0.4665 0.4665 0.5389 0.5389 0.9947 0.9947 1.0081 1.0081 1.2782 1.2782 1.3316 1.3316 2.2264 2.2264 2.2606 2.2606 2.3439 2.3439 2.3912 2.3912 2.6180 2.6180 2.7013 2.7013 2.9346 2.9346 2.9682 2.9682 3.0477 3.0477 3.0605 3.0605 3.0930 3.0930 3.1239 3.1239 3.2643 3.2643 3.3638 3.3638 3.4452 3.4452 3.5505 3.5505 3.6087 3.6087 3.7228 3.7228 3.8015 3.8015 3.9065 3.9065 3.9842 3.9842 4.0161 4.0161 4.0798 4.0798 4.1413 4.1413 4.2557 4.2557 4.3736 4.3736 4.6453 4.6453 4.7118 4.7118 4.8024 4.8024 4.8965 4.8965 5.3938 5.3938 5.5243 5.5243 5.6065 5.6065 5.7303 5.7303 7.6800 7.6800 7.7029 7.7029 7.8980 7.8980 7.9204 7.9204 7.9756 7.9756 8.0156 8.0156 8.2480 8.2480 8.2830 8.2830 8.6321 8.6321 8.7883 8.7883 8.8718 8.8718 8.9051 8.9051 8.9824 8.9824 9.0370 9.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 20064 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4848 -9.4848 -9.4451 -9.4451 -8.4288 -8.4288 -8.3506 -8.3506 -7.2290 -7.2290 -7.1196 -7.1196 -6.9236 -6.9236 -6.9123 -6.9123 -6.8050 -6.8050 -6.7877 -6.7877 -6.7819 -6.7819 -6.6886 -6.6886 -4.2784 -4.2784 -4.1417 -4.1417 -2.4170 -2.4170 -2.3388 -2.3388 0.0823 0.0823 0.1441 0.1441 0.4143 0.4143 0.5093 0.5093 0.5312 0.5312 0.7619 0.7619 1.0651 1.0651 1.1656 1.1656 1.5400 1.5400 1.6640 1.6640 2.1869 2.1869 2.2167 2.2167 2.3533 2.3533 2.3645 2.3645 2.4202 2.4202 2.5985 2.5985 2.7055 2.7055 2.7676 2.7676 2.8230 2.8230 2.8727 2.8727 2.9467 2.9467 2.9968 2.9968 3.0789 3.0789 3.3517 3.3517 3.3654 3.3654 3.4501 3.4501 3.4965 3.4965 3.6524 3.6524 3.7838 3.7838 3.8911 3.8911 3.9384 3.9384 4.0086 4.0086 4.0432 4.0432 4.1819 4.1819 4.2942 4.2942 4.3373 4.3373 4.4943 4.4943 4.5101 4.5101 4.6832 4.6832 5.0026 5.0026 5.4697 5.4697 5.5987 5.5987 5.7116 5.7116 5.7509 5.7509 7.4700 7.4700 7.5953 7.5953 7.7508 7.7508 7.8030 7.8030 7.8404 7.8404 7.9690 7.9690 8.2200 8.2200 8.2981 8.2981 8.5957 8.5957 8.6691 8.6691 8.7716 8.7716 8.8999 8.8999 8.9709 8.9709 9.0642 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1614 ( 20084 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6648 -22.6648 -22.6647 -22.6647 -22.1681 -22.1681 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4753 -9.4753 -9.4554 -9.4554 -8.4092 -8.4092 -8.3702 -8.3702 -7.2064 -7.2064 -7.1538 -7.1538 -6.9036 -6.9036 -6.8892 -6.8892 -6.8437 -6.8437 -6.8087 -6.8087 -6.7405 -6.7405 -6.7018 -6.7018 -4.2447 -4.2447 -4.1764 -4.1764 -2.3964 -2.3964 -2.3573 -2.3573 0.0822 0.0822 0.1088 0.1088 0.4573 0.4573 0.4847 0.4847 0.6162 0.6162 0.7109 0.7109 1.0711 1.0711 1.1215 1.1215 1.5818 1.5818 1.6436 1.6436 2.1786 2.1786 2.2222 2.2222 2.3195 2.3195 2.3682 2.3682 2.4745 2.4745 2.5837 2.5837 2.7138 2.7138 2.7519 2.7519 2.8597 2.8597 2.9040 2.9040 2.9376 2.9376 3.0102 3.0102 3.0915 3.0915 3.2713 3.2713 3.3577 3.3577 3.4419 3.4419 3.5300 3.5300 3.5648 3.5648 3.7257 3.7257 3.8168 3.8168 3.9213 3.9213 3.9664 3.9664 4.1799 4.1799 4.2312 4.2312 4.2674 4.2674 4.3722 4.3722 4.5698 4.5698 4.6401 4.6401 4.7084 4.7084 4.9137 4.9137 5.4564 5.4564 5.5706 5.5706 5.6641 5.6641 5.7434 5.7434 7.4975 7.4975 7.5563 7.5563 7.7779 7.7779 7.8111 7.8111 7.8689 7.8689 7.9299 7.9299 8.2924 8.2924 8.3215 8.3215 8.5149 8.5149 8.6330 8.6330 8.7805 8.7805 8.8463 8.8463 8.8751 8.8751 9.0801 9.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 20058 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.5058 -9.5058 -9.4547 -9.4547 -8.4533 -8.4533 -8.3536 -8.3536 -7.1638 -7.1638 -7.0714 -7.0714 -6.9072 -6.9072 -6.8920 -6.8920 -6.8596 -6.8596 -6.7768 -6.7768 -6.7139 -6.7139 -6.7091 -6.7091 -4.3234 -4.3234 -4.1724 -4.1724 -2.4525 -2.4525 -2.3489 -2.3489 0.1153 0.1153 0.1290 0.1290 0.3487 0.3487 0.3838 0.3838 0.6168 0.6168 0.7174 0.7174 0.9893 0.9893 1.0831 1.0831 1.4391 1.4391 1.5849 1.5849 2.1804 2.1804 2.2208 2.2208 2.3455 2.3455 2.4291 2.4291 2.5865 2.5865 2.6853 2.6853 2.7062 2.7062 2.7978 2.7978 2.8262 2.8262 2.9208 2.9208 2.9886 2.9886 3.0731 3.0731 3.1906 3.1906 3.2259 3.2259 3.2993 3.2993 3.4601 3.4601 3.5083 3.5083 3.5899 3.5899 3.8063 3.8063 3.9048 3.9048 3.9771 3.9771 4.0652 4.0652 4.1532 4.1532 4.2609 4.2609 4.2688 4.2688 4.3399 4.3399 4.6319 4.6319 4.7198 4.7198 4.7893 4.7893 4.8508 4.8508 5.2500 5.2500 5.4099 5.4099 5.5808 5.5808 5.8411 5.8411 7.4664 7.4664 7.5745 7.5745 7.8073 7.8073 7.8599 7.8599 7.9563 7.9563 8.0861 8.0861 8.1777 8.1777 8.2433 8.2433 8.4070 8.4070 8.6001 8.6001 8.7869 8.7869 8.8486 8.8486 9.0081 9.0081 9.0617 9.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1614 ( 20045 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4936 -9.4936 -9.4684 -9.4684 -8.4275 -8.4275 -8.3788 -8.3788 -7.1479 -7.1479 -7.0917 -7.0917 -6.9192 -6.9192 -6.8918 -6.8918 -6.8382 -6.8382 -6.7570 -6.7570 -6.7295 -6.7295 -6.7184 -6.7184 -4.2890 -4.2890 -4.2086 -4.2086 -2.4267 -2.4267 -2.3722 -2.3722 0.0893 0.0893 0.1268 0.1268 0.3093 0.3093 0.4688 0.4688 0.6302 0.6302 0.7242 0.7242 0.9534 0.9534 1.0869 1.0869 1.4419 1.4419 1.5762 1.5762 2.1394 2.1394 2.3025 2.3025 2.3263 2.3263 2.3962 2.3962 2.5740 2.5740 2.6658 2.6658 2.7438 2.7438 2.7775 2.7775 2.8616 2.8616 2.9322 2.9322 2.9894 2.9894 3.0451 3.0451 3.2479 3.2479 3.2860 3.2860 3.3429 3.3429 3.3913 3.3913 3.4275 3.4275 3.5002 3.5002 3.7150 3.7150 3.9327 3.9327 4.0088 4.0088 4.0882 4.0882 4.1852 4.1852 4.2805 4.2805 4.3592 4.3592 4.5168 4.5168 4.5744 4.5744 4.6332 4.6332 4.7036 4.7036 4.8265 4.8265 5.2348 5.2348 5.4421 5.4421 5.6821 5.6821 5.7557 5.7557 7.4776 7.4776 7.5431 7.5431 7.7999 7.7999 7.8634 7.8634 7.9908 7.9908 8.0637 8.0637 8.2722 8.2722 8.3147 8.3147 8.4675 8.4675 8.5251 8.5251 8.6769 8.6769 8.7688 8.7688 8.8622 8.8622 9.1203 9.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 20034 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1682 -22.1682 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4490 -9.4490 -9.4318 -9.4318 -8.3842 -8.3842 -8.3499 -8.3499 -7.2653 -7.2653 -7.1242 -7.1242 -6.9649 -6.9649 -6.9573 -6.9573 -6.9115 -6.9115 -6.7915 -6.7915 -6.7792 -6.7792 -6.7286 -6.7286 -4.1623 -4.1623 -4.0933 -4.0933 -2.3388 -2.3388 -2.3055 -2.3055 0.1947 0.1947 0.2647 0.2647 0.3911 0.3911 0.4208 0.4208 0.7069 0.7069 0.7853 0.7853 1.0810 1.0810 1.2014 1.2014 1.4874 1.4874 1.5366 1.5366 2.1668 2.1668 2.2332 2.2332 2.2488 2.2488 2.2865 2.2865 2.4244 2.4244 2.4884 2.4884 2.6420 2.6420 2.7038 2.7038 2.7989 2.7989 2.8619 2.8619 2.9073 2.9073 3.0054 3.0054 3.1117 3.1117 3.2280 3.2280 3.3036 3.3036 3.4591 3.4591 3.5579 3.5579 3.6485 3.6485 3.7893 3.7893 3.8777 3.8777 3.9321 3.9321 3.9857 3.9857 4.1334 4.1334 4.2427 4.2427 4.3242 4.3242 4.3727 4.3727 4.5745 4.5745 4.7346 4.7346 4.8441 4.8441 4.9632 4.9632 5.4594 5.4594 5.6363 5.6363 5.6641 5.6641 5.7593 5.7593 7.3729 7.3729 7.4916 7.4916 7.7352 7.7352 7.7845 7.7845 7.8079 7.8079 7.9391 7.9391 8.0338 8.0338 8.0662 8.0662 8.4147 8.4147 8.4678 8.4678 8.7190 8.7190 8.7343 8.7343 8.8028 8.8028 9.0180 9.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1614 ( 20051 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6648 -22.6648 -22.6647 -22.6647 -22.1682 -22.1682 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4447 -9.4447 -9.4362 -9.4362 -8.3755 -8.3755 -8.3589 -8.3589 -7.2411 -7.2411 -7.1708 -7.1708 -6.9502 -6.9502 -6.9433 -6.9433 -6.8967 -6.8967 -6.8127 -6.8127 -6.7555 -6.7555 -6.7523 -6.7523 -4.1470 -4.1470 -4.1081 -4.1081 -2.3314 -2.3314 -2.3124 -2.3124 0.1571 0.1571 0.2422 0.2422 0.3605 0.3605 0.5221 0.5221 0.7538 0.7538 0.7848 0.7848 1.0461 1.0461 1.1804 1.1804 1.4877 1.4877 1.5408 1.5408 2.1377 2.1377 2.2361 2.2361 2.2677 2.2677 2.3076 2.3076 2.4103 2.4103 2.4829 2.4829 2.6409 2.6409 2.7102 2.7102 2.7884 2.7884 2.8631 2.8631 2.8959 2.8959 3.0116 3.0116 3.1304 3.1304 3.2420 3.2420 3.3302 3.3302 3.4140 3.4140 3.4799 3.4799 3.6175 3.6175 3.7735 3.7735 3.8490 3.8490 3.8732 3.8732 4.0859 4.0859 4.2029 4.2029 4.3281 4.3281 4.3639 4.3639 4.4501 4.4501 4.5697 4.5697 4.6380 4.6380 4.8171 4.8171 4.9640 4.9640 5.3456 5.3456 5.6679 5.6679 5.7142 5.7142 5.7554 5.7554 7.4024 7.4024 7.4576 7.4576 7.7053 7.7053 7.7956 7.7956 7.9200 7.9200 7.9356 7.9356 8.0397 8.0397 8.1136 8.1136 8.4013 8.4013 8.4692 8.4692 8.5207 8.5207 8.7147 8.7147 8.7356 8.7356 9.1231 9.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.1614 ( 20045 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6647 -22.6647 -22.6647 -22.6647 -22.1681 -22.1681 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4939 -9.4939 -9.4681 -9.4681 -8.4286 -8.4286 -8.3778 -8.3778 -7.1390 -7.1390 -7.1033 -7.1033 -6.9333 -6.9333 -6.8822 -6.8822 -6.7966 -6.7966 -6.7941 -6.7941 -6.7354 -6.7354 -6.7099 -6.7099 -4.2843 -4.2843 -4.2139 -4.2139 -2.4235 -2.4235 -2.3745 -2.3745 0.1032 0.1032 0.1320 0.1320 0.3174 0.3174 0.4828 0.4828 0.6100 0.6100 0.6569 0.6569 1.0031 1.0031 1.0505 1.0505 1.5114 1.5114 1.5317 1.5317 2.1401 2.1401 2.2531 2.2531 2.3374 2.3374 2.4058 2.4058 2.5752 2.5752 2.6773 2.6773 2.7360 2.7360 2.7982 2.7982 2.8411 2.8411 2.9192 2.9192 3.0136 3.0136 3.1149 3.1149 3.2374 3.2374 3.2754 3.2754 3.3358 3.3358 3.4446 3.4446 3.5537 3.5537 3.6057 3.6057 3.6613 3.6613 3.7798 3.7798 3.9531 3.9531 4.0911 4.0911 4.1199 4.1199 4.2472 4.2472 4.3370 4.3370 4.3710 4.3710 4.5861 4.5861 4.6818 4.6818 4.7670 4.7670 4.8108 4.8108 5.3625 5.3625 5.4126 5.4126 5.6319 5.6319 5.8322 5.8322 7.4944 7.4944 7.5736 7.5736 7.7775 7.7775 7.8980 7.8980 7.9762 7.9762 8.0342 8.0342 8.2276 8.2276 8.2512 8.2512 8.3749 8.3749 8.5809 8.5809 8.7916 8.7916 8.9322 8.9322 8.9616 8.9616 9.0717 9.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.1614 ( 20051 PWs) bands (ev): -43.7015 -43.7015 -43.7015 -43.7015 -22.6648 -22.6648 -22.6647 -22.6647 -22.1682 -22.1682 -22.1681 -22.1681 -22.1469 -22.1469 -22.1469 -22.1469 -9.4448 -9.4448 -9.4360 -9.4360 -8.3761 -8.3761 -8.3583 -8.3583 -7.2374 -7.2374 -7.1763 -7.1763 -6.9623 -6.9623 -6.9437 -6.9437 -6.8634 -6.8634 -6.8219 -6.8219 -6.7840 -6.7840 -6.7337 -6.7337 -4.1428 -4.1428 -4.1126 -4.1126 -2.3288 -2.3288 -2.3144 -2.3144 0.1949 0.1949 0.2292 0.2292 0.3880 0.3880 0.5058 0.5058 0.6784 0.6784 0.7560 0.7560 1.1169 1.1169 1.1546 1.1546 1.4998 1.4998 1.5430 1.5430 2.0928 2.0928 2.2543 2.2543 2.2805 2.2805 2.3413 2.3413 2.4174 2.4174 2.4568 2.4568 2.6604 2.6604 2.7295 2.7295 2.7565 2.7565 2.8813 2.8813 2.9054 2.9054 3.0101 3.0101 3.2027 3.2027 3.2553 3.2553 3.2865 3.2865 3.4572 3.4572 3.5323 3.5323 3.5971 3.5971 3.6824 3.6824 3.7857 3.7857 3.8651 3.8651 4.0667 4.0667 4.1343 4.1343 4.2861 4.2861 4.3897 4.3897 4.4870 4.4870 4.5826 4.5826 4.6854 4.6854 4.8851 4.8851 4.9167 4.9167 5.4506 5.4506 5.6197 5.6197 5.6740 5.6740 5.7281 5.7281 7.3874 7.3874 7.4988 7.4988 7.6712 7.6712 7.8424 7.8424 7.8588 7.8588 7.9606 7.9606 7.9882 7.9882 8.1023 8.1023 8.3258 8.3258 8.4625 8.4625 8.5308 8.5308 8.8184 8.8184 8.8873 8.8873 9.0667 9.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6716 ev ! total energy = -671.18358008 Ry Harris-Foulkes estimate = -671.18358008 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.54894591 Ry hartree contribution = 165.17109077 Ry xc contribution = -174.79281921 Ry ewald contribution = -459.01290574 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ScAgxPSe3x2.save init_run : 7.35s CPU 7.83s WALL ( 1 calls) electrons : 272.17s CPU 281.26s WALL ( 1 calls) Called by init_run: wfcinit : 5.81s CPU 5.88s WALL ( 1 calls) potinit : 0.23s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 232.82s CPU 234.08s WALL ( 13 calls) sum_band : 33.12s CPU 37.04s WALL ( 13 calls) v_of_rho : 0.32s CPU 0.32s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.28s CPU 0.29s WALL ( 13 calls) newd : 5.90s CPU 10.13s WALL ( 13 calls) mix_rho : 0.22s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.86s WALL ( 324 calls) cegterg : 223.36s CPU 224.55s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.85s WALL ( 156 calls) addusdens : 5.33s CPU 9.15s WALL ( 13 calls) Called by *egterg: h_psi : 130.16s CPU 130.79s WALL ( 854 calls) s_psi : 15.16s CPU 15.20s WALL ( 854 calls) g_psi : 0.41s CPU 0.39s WALL ( 686 calls) cdiaghg : 44.55s CPU 45.12s WALL ( 830 calls) cegterg:over : 13.29s CPU 13.29s WALL ( 686 calls) cegterg:upda : 12.66s CPU 12.66s WALL ( 686 calls) cegterg:last : 3.83s CPU 3.83s WALL ( 156 calls) cdiaghg:chol : 2.89s CPU 2.97s WALL ( 830 calls) cdiaghg:inve : 2.24s CPU 2.35s WALL ( 830 calls) cdiaghg:para : 4.24s CPU 4.16s WALL ( 1660 calls) Called by h_psi: h_psi:vloc : 101.50s CPU 102.11s WALL ( 854 calls) h_psi:vnl : 27.58s CPU 27.59s WALL ( 854 calls) add_vuspsi : 13.76s CPU 13.80s WALL ( 854 calls) General routines calbec : 18.44s CPU 18.43s WALL ( 1010 calls) fft : 0.93s CPU 0.96s WALL ( 397 calls) ffts : 0.04s CPU 0.06s WALL ( 104 calls) fftw : 109.30s CPU 109.87s WALL ( 347128 calls) interpolate : 0.25s CPU 0.24s WALL ( 104 calls) Parallel routines fft_scatter : 29.59s CPU 29.95s WALL ( 347629 calls) PWSCF : 4m47.65s CPU 5m 1.09s WALL This run was terminated on: 19:18:47 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=