Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:58 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 50 28 8 1602 669 108 Max 51 29 9 1609 687 111 Sum 1813 1039 313 57767 24377 3931 bravais-lattice index = 14 lattice parameter (alat) = 9.0083 a.u. unit-cell volume = 578.2370 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 9.008324 celldm(2)= 1.000000 celldm(3)= 0.913363 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 0.913363 ) 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 1.094855 ) PseudoPot. # 1 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4566814 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4566814 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4566814 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4566814 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4566814 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4566814 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1824759), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3649518), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5474277), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1824759), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3649518), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5474277), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1824759), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3649518), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5474277), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1824759), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3649518), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5474277), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1824759), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3649518), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5474277), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1824759), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3649518), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5474277), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1824759), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3649518), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5474277), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 57767 G-vectors FFT dimensions: ( 54, 54, 48) Smooth grid: 24377 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 176, 68) NL pseudopotentials 0.31 Mb ( 88, 232) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1604) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 176, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.48 Mb ( 232, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 55.99670, renormalised to 56.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.6 secs total energy = -390.81861395 Ry Harris-Foulkes estimate = -392.46053849 Ry estimated scf accuracy < 2.00474648 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.4 secs total energy = -390.14871530 Ry Harris-Foulkes estimate = -394.22512205 Ry estimated scf accuracy < 12.38605713 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.6 secs total energy = -392.06060688 Ry Harris-Foulkes estimate = -392.09382061 Ry estimated scf accuracy < 0.11521123 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.9 total cpu time spent up to now is 31.3 secs total energy = -392.06149477 Ry Harris-Foulkes estimate = -392.06984998 Ry estimated scf accuracy < 0.02938188 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 3.3 total cpu time spent up to now is 37.4 secs total energy = -392.06629300 Ry Harris-Foulkes estimate = -392.06710812 Ry estimated scf accuracy < 0.00214833 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 4.2 total cpu time spent up to now is 45.1 secs total energy = -392.06709489 Ry Harris-Foulkes estimate = -392.06718177 Ry estimated scf accuracy < 0.00028052 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-07, avg # of iterations = 3.4 total cpu time spent up to now is 51.6 secs total energy = -392.06710703 Ry Harris-Foulkes estimate = -392.06717209 Ry estimated scf accuracy < 0.00018882 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs total energy = -392.06712095 Ry Harris-Foulkes estimate = -392.06712692 Ry estimated scf accuracy < 0.00001524 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 4.1 total cpu time spent up to now is 64.6 secs total energy = -392.06712639 Ry Harris-Foulkes estimate = -392.06712782 Ry estimated scf accuracy < 0.00000406 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.3 secs total energy = -392.06712707 Ry Harris-Foulkes estimate = -392.06712709 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 4.7 total cpu time spent up to now is 79.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3017 PWs) bands (ev): -1.1487 -1.1487 0.8907 0.8907 5.7934 5.7934 6.7116 6.7116 6.7369 6.7369 6.8211 6.8211 6.8434 6.8434 7.2714 7.2714 7.8373 7.8373 9.2459 9.2459 9.2525 9.2525 9.2682 9.2682 9.4310 9.4310 9.8230 9.8230 9.8262 9.8262 10.4371 10.4371 10.5651 10.5651 10.5959 10.5959 10.6608 10.6608 10.7057 10.7057 10.7357 10.7357 10.8533 10.8533 10.9608 10.9608 11.0164 11.0164 11.3686 11.3686 11.3976 11.3976 11.8718 11.8718 11.9869 11.9869 12.0443 12.0443 12.0934 12.0934 12.1382 12.1382 12.1857 12.1857 13.1385 13.1385 13.1726 13.1726 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 0.9829 0.9829 0.0121 0.0121 0.0002 0.0002 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 0.1825 ( 3036 PWs) bands (ev): -1.0167 -1.0133 0.7567 0.7632 5.8041 5.8065 6.3786 6.3980 6.4750 6.4941 6.9513 6.9534 7.0872 7.1192 7.1831 7.2079 8.1426 8.1550 9.2108 9.2197 9.2957 9.3019 9.4655 9.4923 9.5360 9.5376 9.8228 9.8431 9.8455 9.8726 10.3850 10.4198 10.4628 10.4653 10.4942 10.4992 10.5064 10.5353 10.5371 10.5635 10.5669 10.6025 10.7368 10.8400 11.1345 11.1581 11.1720 11.1829 11.3306 11.3461 11.6485 11.6660 11.7154 11.7465 11.9291 11.9599 11.9732 11.9843 12.0272 12.0590 12.0779 12.1040 12.1219 12.1517 12.8862 12.9283 13.4081 13.4337 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 0.4601 0.0812 0.0322 0.0145 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3650 ( 3036 PWs) bands (ev): -0.6474 -0.6408 0.3855 0.3952 5.8856 5.8885 6.1683 6.1835 6.2247 6.2407 6.4898 6.4907 7.3869 7.4212 7.4468 7.4748 8.6355 8.6480 9.3690 9.3691 9.3758 9.3831 9.7601 9.7781 9.7909 9.7966 9.8069 9.8310 9.8919 9.9291 10.1115 10.1214 10.3266 10.3463 10.3489 10.3506 10.3535 10.3541 10.3592 10.4191 10.4210 10.4239 10.5734 10.6459 11.3633 11.4322 11.4527 11.4553 11.4657 11.4823 11.5282 11.5291 11.5366 11.5823 11.8150 11.8233 11.9238 11.9491 11.9966 12.0055 12.0363 12.0396 12.1199 12.1267 12.5876 12.6518 13.2433 13.2504 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 0.9997 0.9995 0.5566 0.1637 0.0059 0.0031 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5474 ( 3066 PWs) bands (ev): -0.1323 -0.1323 -0.1231 -0.1231 6.1078 6.1078 6.1114 6.1114 6.1155 6.1155 6.1352 6.1352 7.5189 7.5189 7.5512 7.5512 9.1408 9.1408 9.1447 9.1447 9.6160 9.6160 9.6347 9.6347 9.9354 9.9354 9.9393 9.9393 9.9682 9.9682 9.9933 9.9933 10.2758 10.2758 10.2935 10.2935 10.3082 10.3082 10.3560 10.3560 10.3566 10.3566 10.4301 10.4301 11.2518 11.2518 11.3249 11.3249 11.6662 11.6662 11.6729 11.6729 11.7336 11.7336 11.7508 11.7508 11.9677 11.9677 11.9753 11.9753 12.0100 12.0100 12.0150 12.0150 12.6534 12.6534 12.6934 12.6934 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 0.0476 0.0476 0.0277 0.0277 0.0022 0.0022 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3047 PWs) bands (ev): -1.0144 -1.0125 0.7845 0.7879 5.9312 5.9367 6.1263 6.1269 6.3137 6.3201 6.9785 6.9788 7.1844 7.1911 7.7148 7.7162 7.8025 7.8149 9.1473 9.1511 9.2416 9.2473 9.2680 9.2697 9.4069 9.4181 9.7745 9.7861 9.8493 9.8506 10.2318 10.2344 10.3800 10.3878 10.4207 10.4236 10.7058 10.7100 10.7744 10.7858 10.7928 10.8072 10.8690 10.8871 10.8993 10.9050 10.9673 10.9896 11.5205 11.5221 11.6800 11.7094 11.8063 11.8214 11.8536 11.8763 12.0082 12.0132 12.1992 12.2136 12.2330 12.2401 12.2577 12.2584 12.9071 12.9271 13.2459 13.2701 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 0.9999 0.9996 0.9955 0.9764 0.0025 0.0018 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 0.1825 ( 3034 PWs) bands (ev): -0.8916 -0.8880 0.6749 0.6811 5.8896 5.8934 5.9648 5.9711 6.5650 6.5747 6.7649 6.7716 7.2188 7.2345 7.4579 7.4670 8.1862 8.1950 9.2033 9.2071 9.2552 9.2620 9.3466 9.3528 9.5599 9.5745 9.8258 9.8418 9.8578 9.8756 10.1246 10.1382 10.2979 10.3237 10.3764 10.4114 10.5627 10.5723 10.6066 10.6233 10.7176 10.7651 10.8189 10.9127 11.0849 11.1054 11.1337 11.1395 11.4806 11.5148 11.5855 11.6342 11.8001 11.8149 11.8897 11.9125 11.9637 11.9760 12.0516 12.0669 12.2394 12.2492 12.2766 12.2786 12.8160 12.8437 13.2156 13.2386 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 0.9999 0.9997 0.9389 0.7433 0.0627 0.0264 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3650 ( 3056 PWs) bands (ev): -0.5531 -0.5468 0.3616 0.3702 5.7716 5.7778 5.9534 5.9594 6.3655 6.3796 6.8120 6.8292 7.1191 7.1258 7.5219 7.5307 8.6380 8.6461 9.2770 9.2782 9.3102 9.3214 9.6263 9.6348 9.7373 9.7488 9.8239 9.8375 9.9615 9.9756 10.0196 10.0286 10.2057 10.2105 10.3018 10.3315 10.3602 10.3875 10.5039 10.5264 10.5611 10.6128 10.6737 10.7383 11.2323 11.2779 11.4104 11.4272 11.4322 11.4588 11.5210 11.5546 11.6509 11.6591 11.8746 11.8918 11.9384 11.9557 11.9900 11.9999 12.1956 12.1977 12.2678 12.2713 12.4397 12.4866 12.9798 12.9971 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 0.9790 0.9295 0.2999 0.1077 0.0096 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5474 ( 3056 PWs) bands (ev): -0.0901 -0.0901 -0.0818 -0.0818 5.8221 5.8221 5.8313 5.8313 6.4659 6.4659 6.4835 6.4835 7.4151 7.4151 7.4460 7.4460 9.1134 9.1134 9.1158 9.1158 9.4078 9.4078 9.4180 9.4180 9.9222 9.9222 9.9637 9.9637 10.0306 10.0306 10.0445 10.0445 10.2589 10.2589 10.2831 10.2831 10.3443 10.3443 10.3980 10.3980 10.4653 10.4653 10.5208 10.5208 11.2292 11.2292 11.2781 11.2781 11.6086 11.6086 11.6354 11.6354 11.7388 11.7388 11.7677 11.7677 12.0056 12.0056 12.0228 12.0228 12.0915 12.0915 12.0941 12.0941 12.5406 12.5406 12.5781 12.5781 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 0.0031 0.0031 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3043 PWs) bands (ev): -0.6633 -0.6601 0.4946 0.4994 5.5584 5.5587 5.8371 5.8403 6.4075 6.4115 7.0187 7.0189 7.4608 7.4804 7.7065 7.7320 8.2814 8.2830 8.9609 8.9628 9.0473 9.0494 9.2218 9.2246 9.4978 9.4988 9.6877 9.6921 9.8943 9.8962 9.9079 9.9140 9.9708 9.9852 10.2496 10.2574 10.6473 10.6594 10.7805 10.7957 10.8621 10.8813 10.9875 10.9879 11.0492 11.0579 11.2824 11.2856 11.5655 11.5683 11.6477 11.6773 11.8762 11.9009 12.0202 12.0284 12.0595 12.0798 12.1925 12.2027 12.2768 12.3001 12.4027 12.4075 12.7303 12.7404 13.0399 13.0598 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 0.9766 0.8713 0.0010 0.0006 0.0001 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 0.1825 ( 3047 PWs) bands (ev): -0.5701 -0.5663 0.4416 0.4468 5.5132 5.5155 5.9636 5.9712 6.4314 6.4412 6.8104 6.8167 7.4628 7.4717 7.5907 7.5988 8.4148 8.4192 9.0693 9.0720 9.0762 9.0778 9.2988 9.3069 9.5489 9.5574 9.7134 9.7176 9.8205 9.8327 9.9217 9.9350 10.0137 10.0220 10.2612 10.2843 10.5570 10.5789 10.7146 10.7265 10.8419 10.8499 10.9701 11.0055 11.1540 11.1891 11.3300 11.3341 11.5256 11.5380 11.6661 11.6793 11.7713 11.7803 11.9225 11.9396 12.0672 12.0835 12.1417 12.1572 12.1965 12.2200 12.4252 12.4397 12.7377 12.7452 12.8232 12.8499 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 0.5799 0.2828 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 0.3650 ( 3049 PWs) bands (ev): -0.3217 -0.3168 0.2730 0.2789 5.5335 5.5378 6.0422 6.0462 6.3514 6.3633 6.8088 6.8153 7.1524 7.1714 7.5203 7.5312 8.7268 8.7314 9.1402 9.1427 9.2368 9.2465 9.4459 9.4537 9.5656 9.5793 9.6904 9.7055 9.8568 9.8676 9.9413 9.9510 10.0882 10.0906 10.3283 10.3465 10.3536 10.3945 10.7320 10.8022 10.8407 10.8505 10.8733 10.9212 11.1584 11.2026 11.3819 11.4020 11.4721 11.4970 11.5988 11.6196 11.7033 11.7161 11.8940 11.8975 11.9964 12.0105 12.0874 12.0975 12.1963 12.1994 12.3059 12.3133 12.3966 12.3995 12.6313 12.6398 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 0.9181 0.8967 0.0060 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5474 ( 3036 PWs) bands (ev): -0.0046 -0.0046 0.0013 0.0013 5.7279 5.7279 5.7349 5.7349 6.6060 6.6060 6.6231 6.6231 7.2850 7.2850 7.3093 7.3093 9.0915 9.0915 9.0968 9.0968 9.2728 9.2728 9.2800 9.2800 9.7647 9.7647 9.7751 9.7751 9.8348 9.8348 9.8427 9.8427 10.2060 10.2060 10.2213 10.2213 10.5854 10.5854 10.6425 10.6425 10.8275 10.8275 10.8569 10.8569 11.1742 11.1742 11.2149 11.2149 11.5685 11.5685 11.5941 11.5941 11.7870 11.7870 11.8108 11.8108 12.0343 12.0343 12.0592 12.0592 12.2310 12.2310 12.2395 12.2395 12.3458 12.3458 12.3795 12.3795 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 0.9998 0.9998 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3054 PWs) bands (ev): -0.3682 -0.3682 0.2351 0.2351 5.3369 5.3369 5.6886 5.6886 6.6975 6.6975 7.0378 7.0378 7.4683 7.4683 7.7074 7.7074 8.6119 8.6119 8.8153 8.8153 8.9106 8.9106 9.2169 9.2169 9.4918 9.4918 9.5714 9.5714 9.7678 9.7678 9.7833 9.7833 10.0615 10.0615 10.1521 10.1521 10.6060 10.6060 10.7562 10.7562 10.8493 10.8493 11.2629 11.2629 11.2838 11.2838 11.3157 11.3157 11.5268 11.5268 11.7574 11.7574 11.8653 11.8653 11.9120 11.9120 12.0382 12.0382 12.0674 12.0674 12.2726 12.2726 12.3663 12.3663 12.9109 12.9109 13.1697 13.1697 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 0.9893 0.9893 0.7499 0.7499 0.0003 0.0003 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 0.1825 ( 3056 PWs) bands (ev): -0.3064 -0.3047 0.2251 0.2269 5.3657 5.3665 5.7870 5.7890 6.7224 6.7252 6.7643 6.7747 7.5298 7.5336 7.5499 7.5645 8.7361 8.7424 8.7992 8.8017 9.0115 9.0119 9.2747 9.2808 9.5566 9.5663 9.6197 9.6224 9.6987 9.7000 9.8445 9.8467 10.0210 10.0257 10.2242 10.2357 10.5440 10.5489 10.7244 10.7606 10.8011 10.8032 11.1467 11.1626 11.3266 11.3358 11.4961 11.4975 11.5873 11.5879 11.7230 11.7323 11.7491 11.7530 11.8167 11.8208 12.0291 12.0293 12.0763 12.0808 12.1464 12.1636 12.3413 12.3443 12.6401 12.6503 13.0236 13.0315 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 0.9997 0.9996 0.0005 0.0005 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 0.3650 ( 3040 PWs) bands (ev): -0.1467 -0.1435 0.1713 0.1745 5.4846 5.4868 6.0250 6.0316 6.3004 6.3143 6.7678 6.7745 7.2355 7.2571 7.5292 7.5421 8.8705 8.8730 9.0105 9.0133 9.2538 9.2545 9.3792 9.3864 9.4209 9.4209 9.5952 9.6153 9.7871 9.8011 9.8886 9.8889 10.0531 10.0542 10.3165 10.3250 10.4548 10.4815 10.7100 10.7515 11.0017 11.0030 11.0575 11.0763 11.3083 11.3169 11.3282 11.3392 11.4735 11.4818 11.7420 11.7569 11.8536 11.8583 11.8703 11.8875 11.9313 11.9408 11.9650 11.9770 12.1680 12.1720 12.1962 12.2263 12.3086 12.3508 12.6399 12.6493 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 0.9954 0.9936 0.9846 0.9475 0.4194 0.2648 0.0574 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5474 ( 3044 PWs) bands (ev): 0.0390 0.0390 0.0426 0.0426 5.7648 5.7648 5.7672 5.7672 6.4983 6.4983 6.5052 6.5052 7.3206 7.3206 7.3406 7.3406 9.0726 9.0726 9.0743 9.0743 9.2999 9.2999 9.3068 9.3068 9.6457 9.6457 9.6618 9.6618 9.7153 9.7153 9.7204 9.7204 10.1575 10.1575 10.1692 10.1692 10.7473 10.7473 10.7907 10.7907 10.9910 10.9910 11.0004 11.0004 11.2327 11.2327 11.2563 11.2563 11.5499 11.5499 11.5529 11.5529 11.8996 11.8996 11.9053 11.9053 12.0810 12.0810 12.1009 12.1009 12.1776 12.1776 12.1826 12.1826 12.2909 12.2909 12.3035 12.3035 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 0.8816 0.8816 0.8309 0.8309 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 ( 3022 PWs) bands (ev): -0.7689 -0.7658 0.5863 0.5912 5.5838 5.5862 6.1211 6.1242 6.2063 6.2116 6.9083 6.9181 7.5117 7.5219 7.7426 7.7653 8.1297 8.1315 9.0451 9.0452 9.0522 9.0563 9.3329 9.3469 9.3749 9.3957 9.7103 9.7212 9.8632 9.8705 10.0083 10.0238 10.0359 10.0398 10.2950 10.3026 10.7118 10.7329 10.7456 10.7858 10.8364 10.8834 10.9005 10.9099 11.0365 11.0443 11.1367 11.1501 11.6484 11.6613 11.7583 11.7705 11.7877 11.7877 11.9475 11.9487 12.0061 12.0293 12.2138 12.2353 12.2547 12.2590 12.4707 12.4810 12.6920 12.7042 12.8829 12.8854 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 0.1804 0.1673 0.0030 0.0005 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 0.1825 ( 3047 PWs) bands (ev): -0.6661 -0.6622 0.5164 0.5220 5.5777 5.5801 6.0245 6.0312 6.4757 6.4818 6.6830 6.6933 7.4634 7.4831 7.5716 7.5816 8.3390 8.3440 9.0660 9.0691 9.2154 9.2195 9.2920 9.2984 9.5040 9.5151 9.7783 9.7834 9.8400 9.8500 9.9096 9.9157 10.1200 10.1348 10.2945 10.3234 10.5396 10.5513 10.6756 10.6972 10.8398 10.8496 10.9759 11.0160 11.1333 11.1557 11.1791 11.1975 11.5911 11.6044 11.6782 11.6898 11.7847 11.8055 11.8260 11.8400 12.0390 12.0561 12.0962 12.1174 12.2835 12.2873 12.4231 12.4318 12.6983 12.7072 12.8981 12.9066 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 0.9999 0.9994 0.9983 0.0003 0.0001 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 0.3650 ( 3045 PWs) bands (ev): -0.3890 -0.3836 0.3042 0.3109 5.5909 5.5964 5.9863 5.9880 6.4108 6.4199 6.8876 6.8952 7.0397 7.0618 7.5120 7.5242 8.7145 8.7199 9.1601 9.1615 9.2455 9.2540 9.5131 9.5222 9.6088 9.6252 9.6980 9.7098 9.8818 9.8909 9.9901 10.0012 10.1790 10.1816 10.3023 10.3386 10.3456 10.3857 10.5994 10.6407 10.7949 10.8192 10.8361 10.8770 11.1709 11.2068 11.4116 11.4251 11.4873 11.5091 11.5274 11.5466 11.6769 11.6802 11.8999 11.9158 11.9911 12.0130 12.0486 12.0678 12.2154 12.2343 12.3003 12.3111 12.3715 12.3747 12.7129 12.7261 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 0.8792 0.6939 0.0088 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5474 ( 3040 PWs) bands (ev): -0.0264 -0.0264 -0.0198 -0.0198 5.7388 5.7388 5.7468 5.7468 6.6113 6.6113 6.6313 6.6313 7.2819 7.2819 7.3087 7.3087 9.1091 9.1091 9.1137 9.1137 9.2808 9.2808 9.2883 9.2883 9.7980 9.7980 9.8221 9.8221 9.8919 9.8919 9.9060 9.9060 10.2651 10.2651 10.2939 10.2939 10.5001 10.5001 10.5557 10.5557 10.7054 10.7054 10.7380 10.7380 11.2016 11.2016 11.2361 11.2361 11.5631 11.5631 11.5942 11.5942 11.7432 11.7432 11.7842 11.7842 12.0115 12.0115 12.0390 12.0390 12.2040 12.2040 12.2147 12.2147 12.4114 12.4114 12.4462 12.4462 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 0.0020 0.0020 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3042 PWs) bands (ev): -0.3898 -0.3863 0.2605 0.2650 5.1841 5.1857 5.9481 5.9536 6.4545 6.4664 7.0450 7.0611 7.5187 7.5231 7.8385 7.8464 8.5340 8.5353 8.8716 8.8722 8.9603 8.9634 9.2633 9.2649 9.4292 9.4390 9.5033 9.5078 9.5747 9.5807 9.9266 9.9473 10.0118 10.0363 10.1731 10.1777 10.6256 10.6497 10.7093 10.7415 10.8250 10.8500 11.2065 11.2187 11.2808 11.2927 11.5153 11.5244 11.5566 11.5671 11.6492 11.6693 11.8684 11.8734 11.9119 11.9444 12.0308 12.0398 12.1365 12.1438 12.2145 12.2482 12.2674 12.2943 12.4848 12.4903 13.1510 13.1656 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 0.9866 0.9808 0.7512 0.2163 0.0005 0.0002 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 0.1825 ( 3050 PWs) bands (ev): -0.3248 -0.3212 0.2464 0.2505 5.2908 5.2923 5.9009 5.9068 6.5822 6.5988 6.7918 6.8050 7.5142 7.5253 7.6530 7.6612 8.6445 8.6512 8.9207 8.9251 9.0842 9.0904 9.2922 9.2964 9.4390 9.4450 9.5411 9.5483 9.6114 9.6161 9.9251 9.9375 10.0758 10.0947 10.2268 10.2401 10.5283 10.5494 10.6784 10.7036 10.8147 10.8228 11.2305 11.2605 11.3206 11.3361 11.4968 11.5039 11.5426 11.5582 11.6977 11.7143 11.7879 11.7911 11.8965 11.9078 11.9941 11.9965 12.0670 12.0766 12.1312 12.1530 12.2422 12.2691 12.4479 12.4580 12.8231 12.8365 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 0.9037 0.8033 0.0071 0.0060 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 0.3650 ( 3041 PWs) bands (ev): -0.1576 -0.1541 0.1818 0.1854 5.5241 5.5277 5.9805 5.9887 6.2948 6.3068 6.8673 6.8769 7.1352 7.1518 7.5003 7.5127 8.8826 8.8854 9.1065 9.1091 9.2188 9.2242 9.3493 9.3549 9.4499 9.4579 9.5553 9.5635 9.7905 9.7967 9.9414 9.9484 10.0973 10.1074 10.2451 10.2695 10.4411 10.4684 10.7379 10.7653 10.8857 10.9025 11.1229 11.1637 11.2619 11.2846 11.4294 11.4497 11.5241 11.5451 11.6590 11.6718 11.7508 11.7676 11.8762 11.8964 11.9212 11.9290 12.0258 12.0440 12.0781 12.0916 12.1941 12.2035 12.2774 12.2866 12.3972 12.4133 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 0.9766 0.9039 0.6030 0.4623 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5474 ( 3060 PWs) bands (ev): 0.0378 0.0378 0.0414 0.0414 5.8010 5.8010 5.8070 5.8070 6.4813 6.4813 6.4951 6.4951 7.2693 7.2693 7.2893 7.2893 9.1015 9.1015 9.1046 9.1046 9.2899 9.2899 9.2986 9.2986 9.6509 9.6509 9.6639 9.6639 9.7726 9.7726 9.7864 9.7864 10.1238 10.1238 10.1404 10.1404 10.7382 10.7382 10.7852 10.7852 11.0162 11.0162 11.0335 11.0335 11.1508 11.1508 11.1859 11.1859 11.5808 11.5808 11.6008 11.6008 11.7998 11.7998 11.8189 11.8189 11.9950 11.9950 12.0238 12.0238 12.1761 12.1761 12.1871 12.1871 12.3261 12.3261 12.3522 12.3522 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 0.9999 0.9999 0.9996 0.9996 0.0067 0.0067 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3048 PWs) bands (ev): -0.0536 -0.0499 -0.0499 -0.0457 4.9918 4.9918 6.1996 6.1996 6.2045 6.2204 7.3138 7.3212 7.3212 7.3400 8.0362 8.0362 8.6263 8.6263 8.9438 8.9465 8.9465 8.9522 9.2937 9.2937 9.2970 9.2982 9.3056 9.3056 9.4196 9.4196 9.9792 9.9958 9.9958 10.0149 10.1472 10.1472 10.6322 10.6679 10.6927 10.6927 10.8155 10.8155 11.4753 11.4753 11.5194 11.5194 11.5447 11.5475 11.7357 11.7606 11.7715 11.7715 11.8052 11.8052 11.8317 11.8317 11.8366 11.8433 11.8629 11.8629 12.0789 12.0789 12.2696 12.2867 12.2867 12.3054 13.5753 13.5754 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 0.9999 0.9999 0.9991 0.9991 0.9987 0.9979 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1825 ( 3036 PWs) bands (ev): -0.0552 -0.0549 0.0092 0.0097 5.1560 5.1564 5.9149 5.9235 6.5353 6.5554 6.9064 6.9075 7.5151 7.5268 7.7077 7.7182 8.8411 8.8438 8.8781 8.8941 9.1469 9.1481 9.2712 9.2725 9.2916 9.2935 9.3781 9.3785 9.4848 9.4887 9.9725 9.9741 10.1180 10.1253 10.1915 10.1935 10.5233 10.5679 10.7076 10.7142 10.7436 10.7640 11.5178 11.5265 11.5273 11.5457 11.5932 11.6000 11.6458 11.6473 11.6794 11.6833 11.7655 11.7818 11.8238 11.8250 11.8368 11.8482 11.8524 11.8868 12.0542 12.0689 12.1249 12.1261 12.2990 12.3014 12.7561 12.7679 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 0.9995 0.9994 0.9987 0.9969 0.9958 0.9503 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3650 ( 3057 PWs) bands (ev): -0.0019 -0.0015 0.0651 0.0652 5.6221 5.6235 5.7945 5.8012 6.3377 6.3464 6.9519 6.9686 7.0627 7.0709 7.4583 7.4754 8.9842 8.9846 9.1805 9.1822 9.2351 9.2370 9.2859 9.3010 9.3867 9.3898 9.4215 9.4240 9.7743 9.7792 9.9867 9.9898 10.0627 10.0734 10.1572 10.1679 10.5039 10.5449 10.7751 10.7928 10.8339 10.8588 11.2508 11.2990 11.3571 11.3993 11.5511 11.5568 11.6334 11.6457 11.6508 11.6609 11.7555 11.7745 11.8129 11.8134 11.8939 11.9170 11.9237 11.9385 11.9699 12.0065 12.0135 12.0256 12.1725 12.2102 12.2128 12.2221 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 0.9998 0.9998 0.9188 0.6741 0.5584 0.2992 0.0407 0.0029 0.0017 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5474 ( 3036 PWs) bands (ev): 0.0591 0.0591 0.0596 0.0596 5.9405 5.9405 5.9475 5.9475 6.3005 6.3005 6.3167 6.3167 7.2556 7.2556 7.2749 7.2749 9.1178 9.1178 9.1204 9.1204 9.2979 9.2979 9.3072 9.3072 9.6893 9.6893 9.6906 9.6906 9.7454 9.7454 9.7651 9.7651 10.0221 10.0221 10.0296 10.0296 10.8401 10.8401 10.8881 10.8881 11.0343 11.0343 11.0771 11.0771 11.1646 11.1646 11.1680 11.1680 11.7148 11.7148 11.7210 11.7210 11.7387 11.7387 11.7825 11.7825 11.8748 11.8748 11.8865 11.8865 12.0588 12.0588 12.0719 12.0719 12.3096 12.3096 12.3485 12.3485 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 0.9788 0.9788 0.9514 0.9514 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9269 ev ! total energy = -392.06712711 Ry Harris-Foulkes estimate = -392.06712711 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.98608569 Ry hartree contribution = 58.17253421 Ry xc contribution = -193.38480501 Ry ewald contribution = -274.84003177 Ry smearing contrib. (-TS) = -0.00091023 Ry convergence has been achieved in 11 iterations Writing output data file Fe3C.save init_run : 5.87s CPU 3.11s WALL ( 1 calls) electrons : 138.33s CPU 74.70s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 2.66s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 115.67s CPU 62.51s WALL ( 11 calls) sum_band : 18.94s CPU 10.19s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.10s CPU 0.05s WALL ( 12 calls) newd : 3.69s CPU 1.96s WALL ( 12 calls) mix_rho : 0.08s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.13s WALL ( 644 calls) cegterg : 112.12s CPU 60.69s WALL ( 308 calls) Called by sum_band: sum_band:bec : 7.02s CPU 3.55s WALL ( 308 calls) addusdens : 0.59s CPU 0.39s WALL ( 11 calls) Called by *egterg: h_psi : 61.70s CPU 34.40s WALL ( 1369 calls) s_psi : 7.75s CPU 3.98s WALL ( 1369 calls) g_psi : 0.10s CPU 0.05s WALL ( 1033 calls) cdiaghg : 37.19s CPU 19.47s WALL ( 1341 calls) cegterg:over : 3.98s CPU 2.08s WALL ( 1033 calls) cegterg:upda : 2.47s CPU 1.32s WALL ( 1033 calls) cegterg:last : 1.06s CPU 0.57s WALL ( 336 calls) cdiaghg:chol : 2.10s CPU 1.10s WALL ( 1341 calls) cdiaghg:inve : 1.28s CPU 0.72s WALL ( 1341 calls) cdiaghg:para : 2.35s CPU 1.24s WALL ( 2682 calls) Called by h_psi: h_psi:vloc : 45.56s CPU 26.00s WALL ( 1369 calls) h_psi:vnl : 16.03s CPU 8.33s WALL ( 1369 calls) add_vuspsi : 10.25s CPU 5.24s WALL ( 1369 calls) General routines calbec : 7.52s CPU 4.05s WALL ( 1677 calls) fft : 0.34s CPU 0.16s WALL ( 356 calls) ffts : 0.06s CPU 0.03s WALL ( 92 calls) fftw : 51.14s CPU 29.08s WALL ( 301992 calls) interpolate : 0.12s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 24.84s CPU 14.03s WALL ( 302440 calls) PWSCF : 2m27.03s CPU 1m21.44s WALL This run was terminated on: 15:42:19 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=