Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11:17 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 36 10 2454 1215 180 Max 58 37 12 2459 1245 184 Sum 4153 2623 745 176847 88515 13107 bravais-lattice index = 14 lattice parameter (alat) = 13.7967 a.u. unit-cell volume = 1856.9777 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 13.796658 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 176847 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 88515 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 314, 140) NL pseudopotentials 0.73 Mb ( 157, 304) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2457) G-vector shells 0.01 Mb ( 765) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 314, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.30 Mb ( 304, 2, 140) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.99786, renormalised to 116.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.792E-07 0.000E+00 total cpu time spent up to now is 13.1 secs total energy = -827.64592598 Ry Harris-Foulkes estimate = -830.35734620 Ry estimated scf accuracy < 3.50206787 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.2 negative rho (up, down): 7.519E-07 0.000E+00 total cpu time spent up to now is 23.8 secs total energy = -821.68904013 Ry Harris-Foulkes estimate = -836.41786141 Ry estimated scf accuracy < 65.49104430 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.0 negative rho (up, down): 8.436E-07 0.000E+00 total cpu time spent up to now is 33.8 secs total energy = -829.70891056 Ry Harris-Foulkes estimate = -829.91903259 Ry estimated scf accuracy < 1.07385045 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-04, avg # of iterations = 1.3 negative rho (up, down): 3.963E-06 0.000E+00 total cpu time spent up to now is 40.7 secs total energy = -829.65588964 Ry Harris-Foulkes estimate = -829.75403033 Ry estimated scf accuracy < 0.42581469 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 2.0 negative rho (up, down): 5.650E-06 0.000E+00 total cpu time spent up to now is 48.9 secs total energy = -829.51902465 Ry Harris-Foulkes estimate = -829.89063850 Ry estimated scf accuracy < 13.69483122 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 1.1 negative rho (up, down): 6.531E-06 0.000E+00 total cpu time spent up to now is 55.4 secs total energy = -829.67768835 Ry Harris-Foulkes estimate = -829.68632134 Ry estimated scf accuracy < 0.06029555 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 1.9 negative rho (up, down): 7.027E-06 0.000E+00 total cpu time spent up to now is 62.5 secs total energy = -829.67981668 Ry Harris-Foulkes estimate = -829.68099096 Ry estimated scf accuracy < 0.00464288 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 4.7 negative rho (up, down): 6.956E-06 0.000E+00 total cpu time spent up to now is 71.9 secs total energy = -829.68038153 Ry Harris-Foulkes estimate = -829.68059878 Ry estimated scf accuracy < 0.00118838 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.2 negative rho (up, down): 6.725E-06 0.000E+00 total cpu time spent up to now is 78.8 secs total energy = -829.68049429 Ry Harris-Foulkes estimate = -829.68056693 Ry estimated scf accuracy < 0.00035133 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 1.0 negative rho (up, down): 6.672E-06 0.000E+00 total cpu time spent up to now is 85.5 secs total energy = -829.68051785 Ry Harris-Foulkes estimate = -829.68052646 Ry estimated scf accuracy < 0.00003399 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.2 negative rho (up, down): 6.635E-06 0.000E+00 total cpu time spent up to now is 92.7 secs total energy = -829.68052129 Ry Harris-Foulkes estimate = -829.68052212 Ry estimated scf accuracy < 0.00000260 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 3.0 negative rho (up, down): 6.644E-06 0.000E+00 total cpu time spent up to now is 101.5 secs total energy = -829.68052194 Ry Harris-Foulkes estimate = -829.68052199 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.7 negative rho (up, down): 6.644E-06 0.000E+00 total cpu time spent up to now is 109.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11017 PWs) bands (ev): -23.3921 -23.3921 -22.8891 -22.8891 -22.8891 -22.8891 -22.8891 -22.8891 -22.7973 -22.7973 -22.7224 -22.7224 -22.7223 -22.7223 -22.7191 -22.7191 -22.6888 -22.6888 -22.6888 -22.6888 -22.6344 -22.6344 -22.6344 -22.6344 -6.9018 -6.9018 -6.9018 -6.9018 -6.9009 -6.9009 -6.2464 -6.2464 -6.2464 -6.2464 -6.2457 -6.2457 -5.7165 -5.7165 -5.3891 -5.3891 -5.3821 -5.3821 -5.3821 -5.3821 -5.3727 -5.3727 -5.3727 -5.3727 -5.3448 -5.3448 -5.1538 -5.1538 -5.1489 -5.1489 -5.1489 -5.1489 -4.8165 -4.8165 -3.8796 -3.8796 -3.8796 -3.8796 -3.8487 -3.8487 -3.8158 -3.8158 -3.8158 -3.8158 -3.6706 -3.6706 -3.6548 -3.6548 -3.6548 -3.6548 -3.4675 -3.4675 -3.4675 -3.4675 -3.4623 -3.4623 -3.3236 -3.3236 -3.3236 -3.3236 -3.3216 -3.3216 -3.2692 -3.2692 -3.2588 -3.2588 -3.2588 -3.2588 -3.2498 -3.2498 -3.2498 -3.2498 -0.8801 -0.8801 -0.8801 -0.8801 -0.7956 -0.7956 -0.7114 -0.7114 -0.7114 -0.7114 -0.5444 -0.5444 -0.5443 -0.5443 -0.5249 -0.5249 -0.0648 -0.0648 -0.0161 -0.0161 -0.0161 -0.0161 0.0595 0.0595 0.3254 0.3254 0.3254 0.3254 0.7962 0.7962 0.7962 0.7962 0.8375 0.8375 2.2153 2.2153 2.2153 2.2153 2.2250 2.2250 5.4389 5.4389 9.4762 9.4777 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 0.0112 0.0112 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11092 PWs) bands (ev): -23.3501 -23.3501 -22.9817 -22.9817 -22.8973 -22.8973 -22.8965 -22.8965 -22.7641 -22.7641 -22.7171 -22.7171 -22.7133 -22.7133 -22.7069 -22.7069 -22.6823 -22.6823 -22.6817 -22.6817 -22.6395 -22.6395 -22.6391 -22.6391 -6.8687 -6.8687 -6.8686 -6.8686 -6.6903 -6.6903 -6.2466 -6.2466 -6.1828 -6.1828 -6.1819 -6.1819 -5.6536 -5.6536 -5.5844 -5.5844 -5.5799 -5.5799 -5.4064 -5.4064 -5.3772 -5.3772 -5.2908 -5.2908 -5.2385 -5.2385 -5.2194 -5.2194 -5.1289 -5.1289 -5.1278 -5.1278 -4.9173 -4.9173 -4.2833 -4.2833 -4.2630 -4.2630 -3.9460 -3.9460 -3.7249 -3.7249 -3.7066 -3.7066 -3.6643 -3.6643 -3.6594 -3.6594 -3.6385 -3.6385 -3.6001 -3.6001 -3.4718 -3.4718 -3.4689 -3.4689 -3.4318 -3.4318 -3.2913 -3.2913 -3.2870 -3.2870 -3.2723 -3.2723 -3.2592 -3.2592 -3.1256 -3.1256 -3.1208 -3.1208 -3.0618 -3.0618 -0.8102 -0.8102 -0.7638 -0.7638 -0.6911 -0.6911 -0.6406 -0.6406 -0.5940 -0.5940 -0.5533 -0.5533 -0.5060 -0.5060 -0.4721 -0.4721 -0.1089 -0.1089 -0.0886 -0.0886 -0.0515 -0.0515 0.0357 0.0357 0.3911 0.3911 0.4105 0.4105 0.8537 0.8537 0.8779 0.8779 0.9010 0.9010 1.9623 1.9623 1.9679 1.9679 2.2184 2.2184 5.8252 5.8252 8.3004 8.3004 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 0.2240 0.2240 0.0610 0.0610 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 11054 PWs) bands (ev): -23.2886 -23.2886 -23.0716 -23.0716 -22.9046 -22.9046 -22.9032 -22.9032 -22.7547 -22.7547 -22.7137 -22.7137 -22.7088 -22.7088 -22.6910 -22.6910 -22.6701 -22.6701 -22.6700 -22.6700 -22.6484 -22.6484 -22.6473 -22.6473 -6.8362 -6.8362 -6.8359 -6.8359 -6.3437 -6.3437 -6.2469 -6.2469 -6.0247 -6.0247 -6.0194 -6.0194 -5.8591 -5.8591 -5.8580 -5.8580 -5.7656 -5.7656 -5.5445 -5.5445 -5.3698 -5.3698 -5.2022 -5.2022 -5.1142 -5.1142 -5.0956 -5.0956 -5.0948 -5.0948 -4.9885 -4.9885 -4.9741 -4.9741 -4.6819 -4.6819 -4.6562 -4.6562 -4.0091 -4.0091 -3.7750 -3.7750 -3.7437 -3.7437 -3.7340 -3.7340 -3.7054 -3.7054 -3.6604 -3.6604 -3.6477 -3.6477 -3.5214 -3.5214 -3.5197 -3.5197 -3.4108 -3.4108 -3.2901 -3.2901 -3.2647 -3.2647 -3.1225 -3.1225 -3.1012 -3.1012 -3.0664 -3.0664 -3.0545 -3.0545 -2.9422 -2.9422 -0.7778 -0.7778 -0.7031 -0.7031 -0.6212 -0.6212 -0.6049 -0.6049 -0.5655 -0.5655 -0.4096 -0.4096 -0.3943 -0.3943 -0.3083 -0.3083 -0.2474 -0.2474 -0.2160 -0.2160 -0.1695 -0.1695 0.0302 0.0302 0.4735 0.4735 0.5189 0.5189 0.9191 0.9191 1.1685 1.1685 1.1728 1.1728 1.5123 1.5123 1.5205 1.5205 2.2184 2.2184 6.8398 6.8398 6.8985 6.8985 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 0.9999 0.9999 0.9987 0.9987 0.9612 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11092 PWs) bands (ev): -23.3501 -23.3501 -22.9817 -22.9817 -22.8973 -22.8973 -22.8965 -22.8965 -22.7642 -22.7642 -22.7171 -22.7171 -22.7133 -22.7133 -22.7069 -22.7069 -22.6823 -22.6823 -22.6817 -22.6817 -22.6395 -22.6395 -22.6391 -22.6391 -6.8687 -6.8687 -6.8686 -6.8686 -6.6903 -6.6903 -6.2466 -6.2466 -6.1828 -6.1828 -6.1819 -6.1819 -5.6536 -5.6536 -5.5844 -5.5844 -5.5799 -5.5799 -5.4064 -5.4064 -5.3772 -5.3772 -5.2908 -5.2908 -5.2385 -5.2385 -5.2194 -5.2194 -5.1289 -5.1289 -5.1278 -5.1278 -4.9173 -4.9173 -4.2833 -4.2833 -4.2630 -4.2630 -3.9460 -3.9460 -3.7249 -3.7249 -3.7066 -3.7066 -3.6643 -3.6643 -3.6594 -3.6594 -3.6385 -3.6385 -3.6001 -3.6001 -3.4718 -3.4718 -3.4689 -3.4689 -3.4318 -3.4318 -3.2913 -3.2913 -3.2870 -3.2870 -3.2723 -3.2723 -3.2592 -3.2592 -3.1255 -3.1255 -3.1208 -3.1208 -3.0618 -3.0618 -0.8102 -0.8102 -0.7638 -0.7638 -0.6911 -0.6911 -0.6406 -0.6406 -0.5941 -0.5941 -0.5533 -0.5533 -0.5060 -0.5060 -0.4721 -0.4721 -0.1089 -0.1089 -0.0886 -0.0886 -0.0515 -0.0515 0.0357 0.0357 0.3911 0.3911 0.4105 0.4105 0.8537 0.8537 0.8779 0.8779 0.9010 0.9010 1.9623 1.9623 1.9679 1.9679 2.2184 2.2184 5.8252 5.8252 8.3004 8.3004 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 0.2241 0.2241 0.0610 0.0610 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11082 PWs) bands (ev): -23.3335 -23.3335 -23.0024 -23.0024 -22.9049 -22.9049 -22.9049 -22.9049 -22.7505 -22.7505 -22.7226 -22.7226 -22.7055 -22.7055 -22.7040 -22.7040 -22.6809 -22.6809 -22.6794 -22.6794 -22.6424 -22.6424 -22.6396 -22.6396 -6.8424 -6.8424 -6.8417 -6.8417 -6.6442 -6.6442 -6.2095 -6.2095 -6.2092 -6.2092 -6.1523 -6.1523 -5.6274 -5.6274 -5.5746 -5.5746 -5.5692 -5.5692 -5.5679 -5.5679 -5.3728 -5.3728 -5.2726 -5.2726 -5.2373 -5.2373 -5.2185 -5.2185 -5.1213 -5.1213 -5.1185 -5.1185 -4.9425 -4.9425 -4.3337 -4.3337 -4.2179 -4.2179 -4.2014 -4.2014 -3.7319 -3.7319 -3.7090 -3.7090 -3.6749 -3.6749 -3.6684 -3.6684 -3.6620 -3.6620 -3.5190 -3.5190 -3.4649 -3.4649 -3.4615 -3.4615 -3.4262 -3.4262 -3.3332 -3.3332 -3.3181 -3.3181 -3.2653 -3.2653 -3.2301 -3.2301 -3.1059 -3.1059 -3.0488 -3.0488 -3.0425 -3.0425 -0.7346 -0.7346 -0.7109 -0.7109 -0.6728 -0.6728 -0.6198 -0.6198 -0.5926 -0.5926 -0.5605 -0.5605 -0.4924 -0.4924 -0.4590 -0.4590 -0.1312 -0.1312 -0.1108 -0.1108 -0.0465 -0.0465 0.0132 0.0132 0.4026 0.4026 0.4773 0.4773 0.7530 0.7530 0.9530 0.9530 0.9741 0.9741 1.8570 1.8570 2.0569 2.0569 2.0631 2.0631 5.9462 5.9462 8.7224 8.7225 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 0.5992 0.5992 0.2495 0.2495 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11081 PWs) bands (ev): -23.2590 -23.2590 -23.1011 -23.1011 -22.9166 -22.9166 -22.9114 -22.9114 -22.7380 -22.7380 -22.7163 -22.7163 -22.7010 -22.7010 -22.6949 -22.6949 -22.6687 -22.6687 -22.6660 -22.6660 -22.6517 -22.6517 -22.6486 -22.6486 -6.8065 -6.8065 -6.7829 -6.7829 -6.3366 -6.3366 -6.1941 -6.1941 -6.0741 -6.0741 -6.0092 -6.0092 -5.8877 -5.8877 -5.8642 -5.8642 -5.6280 -5.6280 -5.5429 -5.5429 -5.4557 -5.4557 -5.2318 -5.2318 -5.1973 -5.1973 -5.1031 -5.1031 -5.0981 -5.0981 -5.0007 -5.0007 -4.9284 -4.9284 -4.6811 -4.6811 -4.5819 -4.5819 -4.3051 -4.3051 -3.9276 -3.9276 -3.8700 -3.8700 -3.7493 -3.7493 -3.6782 -3.6782 -3.6592 -3.6592 -3.5279 -3.5279 -3.4224 -3.4224 -3.3813 -3.3813 -3.3509 -3.3509 -3.2873 -3.2873 -3.2350 -3.2350 -3.2195 -3.2195 -3.1641 -3.1641 -3.0640 -3.0640 -3.0035 -3.0035 -2.9296 -2.9296 -0.6858 -0.6858 -0.6355 -0.6355 -0.6242 -0.6242 -0.5941 -0.5941 -0.5572 -0.5572 -0.4147 -0.4147 -0.3780 -0.3780 -0.3391 -0.3391 -0.2381 -0.2381 -0.2033 -0.2033 -0.1327 -0.1327 -0.0236 -0.0236 0.5181 0.5181 0.6350 0.6350 0.7592 0.7592 1.1481 1.1481 1.1702 1.1702 1.4753 1.4753 1.7127 1.7127 2.0090 2.0090 6.7544 6.7544 7.5790 7.5790 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 0.9997 0.9997 0.9967 0.9967 0.6245 0.6245 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11080 PWs) bands (ev): -23.2901 -23.2901 -23.0642 -23.0642 -22.9155 -22.9155 -22.9040 -22.9040 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1.9082 1.9082 2.0393 2.0393 6.4246 6.4246 8.0405 8.0406 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 0.9901 0.9901 0.9818 0.9818 0.0935 0.0935 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 11054 PWs) bands (ev): -23.2886 -23.2886 -23.0716 -23.0716 -22.9046 -22.9046 -22.9032 -22.9032 -22.7548 -22.7548 -22.7137 -22.7137 -22.7089 -22.7089 -22.6910 -22.6910 -22.6701 -22.6701 -22.6699 -22.6699 -22.6485 -22.6485 -22.6473 -22.6473 -6.8363 -6.8363 -6.8360 -6.8360 -6.3437 -6.3437 -6.2470 -6.2470 -6.0247 -6.0247 -6.0193 -6.0193 -5.8591 -5.8591 -5.8580 -5.8580 -5.7655 -5.7655 -5.5445 -5.5445 -5.3698 -5.3698 -5.2022 -5.2022 -5.1142 -5.1142 -5.0957 -5.0957 -5.0949 -5.0949 -4.9885 -4.9885 -4.9741 -4.9741 -4.6819 -4.6819 -4.6562 -4.6562 -4.0091 -4.0091 -3.7749 -3.7749 -3.7437 -3.7437 -3.7339 -3.7339 -3.7054 -3.7054 -3.6604 -3.6604 -3.6477 -3.6477 -3.5214 -3.5214 -3.5198 -3.5198 -3.4108 -3.4108 -3.2901 -3.2901 -3.2647 -3.2647 -3.1225 -3.1225 -3.1012 -3.1012 -3.0664 -3.0664 -3.0545 -3.0545 -2.9422 -2.9422 -0.7778 -0.7778 -0.7031 -0.7031 -0.6212 -0.6212 -0.6049 -0.6049 -0.5655 -0.5655 -0.4096 -0.4096 -0.3944 -0.3944 -0.3084 -0.3084 -0.2474 -0.2474 -0.2160 -0.2160 -0.1695 -0.1695 0.0302 0.0302 0.4735 0.4735 0.5189 0.5189 0.9191 0.9191 1.1685 1.1685 1.1728 1.1728 1.5122 1.5122 1.5205 1.5205 2.2184 2.2184 6.8398 6.8398 6.8985 6.8985 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 0.9999 0.9999 0.9987 0.9987 0.9612 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 11081 PWs) bands (ev): -23.2590 -23.2590 -23.1010 -23.1010 -22.9166 -22.9166 -22.9114 -22.9114 -22.7380 -22.7380 -22.7163 -22.7163 -22.7010 -22.7010 -22.6949 -22.6949 -22.6687 -22.6687 -22.6660 -22.6660 -22.6517 -22.6517 -22.6486 -22.6486 -6.8065 -6.8065 -6.7829 -6.7829 -6.3366 -6.3366 -6.1941 -6.1941 -6.0741 -6.0741 -6.0092 -6.0092 -5.8877 -5.8877 -5.8641 -5.8641 -5.6280 -5.6280 -5.5430 -5.5430 -5.4557 -5.4557 -5.2318 -5.2318 -5.1973 -5.1973 -5.1031 -5.1031 -5.0981 -5.0981 -5.0007 -5.0007 -4.9284 -4.9284 -4.6811 -4.6811 -4.5819 -4.5819 -4.3051 -4.3051 -3.9276 -3.9276 -3.8700 -3.8700 -3.7493 -3.7493 -3.6783 -3.6783 -3.6592 -3.6592 -3.5279 -3.5279 -3.4224 -3.4224 -3.3813 -3.3813 -3.3509 -3.3509 -3.2873 -3.2873 -3.2350 -3.2350 -3.2195 -3.2195 -3.1641 -3.1641 -3.0640 -3.0640 -3.0035 -3.0035 -2.9296 -2.9296 -0.6858 -0.6858 -0.6355 -0.6355 -0.6242 -0.6242 -0.5941 -0.5941 -0.5572 -0.5572 -0.4147 -0.4147 -0.3780 -0.3780 -0.3391 -0.3391 -0.2381 -0.2381 -0.2033 -0.2033 -0.1327 -0.1327 -0.0236 -0.0236 0.5181 0.5181 0.6350 0.6350 0.7592 0.7592 1.1481 1.1481 1.1702 1.1702 1.4753 1.4753 1.7127 1.7127 2.0090 2.0090 6.7544 6.7544 7.5789 7.5789 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 0.9997 0.9997 0.9967 0.9967 0.6245 0.6245 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 11094 PWs) bands (ev): -23.1824 -23.1824 -23.1823 -23.1823 -22.9184 -22.9184 -22.9184 -22.9184 -22.7279 -22.7279 -22.7278 -22.7278 -22.6905 -22.6905 -22.6905 -22.6905 -22.6616 -22.6616 -22.6616 -22.6616 -22.6562 -22.6562 -22.6562 -22.6562 -6.7768 -6.7768 -6.7768 -6.7768 -6.1124 -6.1124 -6.1123 -6.1123 -6.0190 -6.0190 -6.0190 -6.0190 -5.8981 -5.8981 -5.8981 -5.8981 -5.8190 -5.8190 -5.8190 -5.8190 -5.3262 -5.3262 -5.3262 -5.3262 -5.0977 -5.0977 -5.0977 -5.0977 -4.9770 -4.9770 -4.9770 -4.9770 -4.8499 -4.8499 -4.8498 -4.8498 -4.5666 -4.5666 -4.5666 -4.5666 -3.7545 -3.7545 -3.7545 -3.7545 -3.7464 -3.7464 -3.7464 -3.7464 -3.6976 -3.6976 -3.6975 -3.6975 -3.5138 -3.5138 -3.5137 -3.5137 -3.2621 -3.2621 -3.2621 -3.2621 -3.2221 -3.2221 -3.2221 -3.2221 -3.0816 -3.0816 -3.0816 -3.0816 -2.9078 -2.9078 -2.9078 -2.9078 -0.6375 -0.6375 -0.6375 -0.6375 -0.5762 -0.5762 -0.5762 -0.5762 -0.3855 -0.3855 -0.3855 -0.3855 -0.3745 -0.3745 -0.3745 -0.3745 -0.3329 -0.3329 -0.3329 -0.3329 -0.0824 -0.0824 -0.0824 -0.0824 0.5952 0.5952 0.5952 0.5952 1.0827 1.0827 1.0827 1.0827 1.2610 1.2610 1.2610 1.2610 1.7830 1.7830 1.7830 1.7830 7.2561 7.2561 7.2562 7.2562 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 0.0395 0.0395 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11081 PWs) bands (ev): -23.2590 -23.2590 -23.1010 -23.1010 -22.9166 -22.9166 -22.9114 -22.9114 -22.7380 -22.7380 -22.7162 -22.7162 -22.7010 -22.7010 -22.6949 -22.6949 -22.6687 -22.6687 -22.6660 -22.6660 -22.6517 -22.6517 -22.6486 -22.6486 -6.8066 -6.8066 -6.7829 -6.7829 -6.3366 -6.3366 -6.1941 -6.1941 -6.0741 -6.0741 -6.0092 -6.0092 -5.8877 -5.8877 -5.8642 -5.8642 -5.6280 -5.6280 -5.5430 -5.5430 -5.4557 -5.4557 -5.2318 -5.2318 -5.1973 -5.1973 -5.1030 -5.1030 -5.0981 -5.0981 -5.0007 -5.0007 -4.9284 -4.9284 -4.6811 -4.6811 -4.5819 -4.5819 -4.3051 -4.3051 -3.9276 -3.9276 -3.8700 -3.8700 -3.7493 -3.7493 -3.6783 -3.6783 -3.6592 -3.6592 -3.5280 -3.5280 -3.4224 -3.4224 -3.3813 -3.3813 -3.3509 -3.3509 -3.2873 -3.2873 -3.2350 -3.2350 -3.2195 -3.2195 -3.1641 -3.1641 -3.0640 -3.0640 -3.0035 -3.0035 -2.9296 -2.9296 -0.6858 -0.6858 -0.6355 -0.6355 -0.6242 -0.6242 -0.5941 -0.5941 -0.5572 -0.5572 -0.4147 -0.4147 -0.3780 -0.3780 -0.3391 -0.3391 -0.2381 -0.2381 -0.2033 -0.2033 -0.1327 -0.1327 -0.0236 -0.0236 0.5181 0.5181 0.6350 0.6350 0.7592 0.7592 1.1481 1.1481 1.1702 1.1702 1.4753 1.4753 1.7127 1.7127 2.0090 2.0090 6.7544 6.7544 7.5789 7.5789 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 0.9997 0.9997 0.9966 0.9966 0.6246 0.6246 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11080 PWs) bands (ev): -23.2901 -23.2901 -23.0642 -23.0642 -22.9155 -22.9155 -22.9040 -22.9040 -22.7446 -22.7446 -22.7103 -22.7103 -22.7071 -22.7071 -22.7001 -22.7001 -22.6751 -22.6751 -22.6683 -22.6683 -22.6479 -22.6479 -22.6451 -22.6451 -6.8331 -6.8331 -6.7927 -6.7927 -6.4554 -6.4554 -6.2007 -6.2007 -6.1691 -6.1691 -5.9992 -5.9992 -5.9236 -5.9236 -5.6409 -5.6409 -5.5960 -5.5960 -5.4919 -5.4919 -5.4551 -5.4551 -5.3051 -5.3051 -5.1871 -5.1871 -5.1089 -5.1089 -5.0970 -5.0970 -5.0379 -5.0379 -5.0043 -5.0043 -4.6166 -4.6166 -4.4005 -4.4005 -4.2531 -4.2531 -3.9178 -3.9178 -3.8814 -3.8814 -3.6896 -3.6896 -3.6633 -3.6633 -3.5751 -3.5751 -3.5397 -3.5397 -3.4636 -3.4636 -3.3623 -3.3623 -3.3432 -3.3432 -3.3032 -3.3032 -3.2690 -3.2690 -3.2529 -3.2529 -3.1937 -3.1937 -3.0778 -3.0778 -3.0390 -3.0390 -2.9595 -2.9595 -0.7056 -0.7056 -0.6560 -0.6560 -0.6480 -0.6480 -0.6178 -0.6178 -0.5736 -0.5736 -0.4968 -0.4968 -0.3997 -0.3997 -0.3411 -0.3411 -0.1884 -0.1884 -0.1800 -0.1800 -0.0949 -0.0949 -0.0088 -0.0088 0.4969 0.4969 0.5256 0.5256 0.8599 0.8599 0.9010 0.9010 1.2107 1.2107 1.5076 1.5076 1.9082 1.9082 2.0393 2.0393 6.4246 6.4246 8.0405 8.0406 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 0.9901 0.9901 0.9818 0.9818 0.0935 0.0935 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11096 PWs) bands (ev): -23.1827 -23.1827 -23.1817 -23.1817 -22.9200 -22.9200 -22.9186 -22.9186 -22.7235 -22.7235 -22.7220 -22.7220 -22.6979 -22.6979 -22.6944 -22.6944 -22.6604 -22.6604 -22.6600 -22.6600 -22.6571 -22.6571 -22.6559 -22.6559 -6.7674 -6.7674 -6.7658 -6.7658 -6.2023 -6.2023 -6.2020 -6.2020 -5.9738 -5.9738 -5.9710 -5.9710 -5.9688 -5.9688 -5.9665 -5.9665 -5.6411 -5.6411 -5.6404 -5.6404 -5.3327 -5.3327 -5.3283 -5.3283 -5.1712 -5.1712 -5.1683 -5.1683 -5.0403 -5.0403 -5.0264 -5.0264 -4.7696 -4.7696 -4.7579 -4.7579 -4.5679 -4.5679 -4.5667 -4.5667 -3.9320 -3.9320 -3.9188 -3.9188 -3.8720 -3.8720 -3.8653 -3.8653 -3.4870 -3.4870 -3.4772 -3.4772 -3.3808 -3.3808 -3.3594 -3.3594 -3.2818 -3.2818 -3.2679 -3.2679 -3.1956 -3.1956 -3.1901 -3.1901 -3.1584 -3.1584 -3.1563 -3.1563 -2.9487 -2.9487 -2.9412 -2.9412 -0.6684 -0.6684 -0.6327 -0.6327 -0.6237 -0.6237 -0.5704 -0.5704 -0.4186 -0.4186 -0.4142 -0.4142 -0.3780 -0.3780 -0.3367 -0.3367 -0.2462 -0.2462 -0.1990 -0.1990 -0.1140 -0.1140 -0.1045 -0.1045 0.6402 0.6402 0.6555 0.6555 0.8507 0.8507 0.8530 0.8530 1.4401 1.4401 1.4410 1.4410 1.7425 1.7425 1.7478 1.7478 7.5838 7.5838 7.5870 7.5870 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 0.9999 0.9999 0.9954 0.9954 0.2959 0.2959 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1258 ev ! total energy = -829.68052197 Ry Harris-Foulkes estimate = -829.68052197 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -724.04401087 Ry hartree contribution = 431.53436403 Ry xc contribution = -236.70270919 Ry ewald contribution = -300.46678137 Ry smearing contrib. (-TS) = -0.00138456 Ry convergence has been achieved in 13 iterations Writing output data file FeF3.save init_run : 3.58s CPU 3.71s WALL ( 1 calls) electrons : 103.01s CPU 104.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.90s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.96s CPU 87.93s WALL ( 13 calls) sum_band : 14.76s CPU 14.94s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.15s WALL ( 14 calls) newd : 0.97s CPU 1.00s WALL ( 14 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 351 calls) cegterg : 85.18s CPU 86.06s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 169 calls) addusdens : 0.51s CPU 0.51s WALL ( 13 calls) Called by *egterg: h_psi : 57.07s CPU 58.06s WALL ( 575 calls) s_psi : 4.49s CPU 4.43s WALL ( 575 calls) g_psi : 0.05s CPU 0.06s WALL ( 393 calls) cdiaghg : 17.74s CPU 17.80s WALL ( 562 calls) cegterg:over : 3.25s CPU 3.21s WALL ( 393 calls) cegterg:upda : 1.86s CPU 1.80s WALL ( 393 calls) cegterg:last : 0.97s CPU 0.99s WALL ( 169 calls) cdiaghg:chol : 0.75s CPU 0.74s WALL ( 562 calls) cdiaghg:inve : 0.51s CPU 0.58s WALL ( 562 calls) cdiaghg:para : 1.28s CPU 1.21s WALL ( 1124 calls) Called by h_psi: h_psi:vloc : 49.57s CPU 50.44s WALL ( 575 calls) h_psi:vnl : 7.38s CPU 7.49s WALL ( 575 calls) add_vuspsi : 3.49s CPU 3.65s WALL ( 575 calls) General routines calbec : 5.53s CPU 5.48s WALL ( 744 calls) fft : 0.42s CPU 0.41s WALL ( 418 calls) ffts : 0.03s CPU 0.05s WALL ( 108 calls) fftw : 57.42s CPU 58.36s WALL ( 269196 calls) interpolate : 0.15s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 38.44s CPU 39.07s WALL ( 269722 calls) PWSCF : 1m52.73s CPU 1m55.46s WALL This run was terminated on: 17:13:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=