Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:11:23 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 47 27 8 1497 643 104 Max 48 28 9 1502 659 108 Sum 1723 979 295 54017 23405 3817 bravais-lattice index = 14 lattice parameter (alat) = 8.8212 a.u. unit-cell volume = 555.4878 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 8.821241 celldm(2)= 1.000000 celldm(3)= 0.934447 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 0.934447 ) 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 1.070151 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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) N 5.00 14.00670 N( 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 ) ( -0.4672237 ) 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 ) ( 0.4672237 ) 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 ) ( -0.4672237 ) 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 ) ( -0.4672237 ) 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 ) ( 0.4672237 ) 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 ) ( 0.4672237 ) 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 0.1783586), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3567171), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5350757), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1783586), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3567171), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5350757), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1783586), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3567171), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5350757), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1783586), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3567171), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5350757), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1783586), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3567171), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5350757), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1783586), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3567171), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5350757), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1783586), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3567171), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5350757), 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: 54017 G-vectors FFT dimensions: ( 54, 54, 48) Smooth grid: 23405 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 168, 70) NL pseudopotentials 0.30 Mb ( 84, 232) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1499) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 168, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.50 Mb ( 232, 2, 70) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 57.99677, renormalised to 58.00000 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 = 2.2 total cpu time spent up to now is 9.6 secs total energy = -407.40185724 Ry Harris-Foulkes estimate = -408.49212608 Ry estimated scf accuracy < 1.33304798 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 4.3 total cpu time spent up to now is 18.9 secs total energy = -406.79946197 Ry Harris-Foulkes estimate = -409.71467825 Ry estimated scf accuracy < 9.07813136 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.9 secs total energy = -408.24451324 Ry Harris-Foulkes estimate = -408.25977022 Ry estimated scf accuracy < 0.07003788 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.8 total cpu time spent up to now is 31.6 secs total energy = -408.24050844 Ry Harris-Foulkes estimate = -408.24880056 Ry estimated scf accuracy < 0.02682249 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37.7 secs total energy = -408.24518502 Ry Harris-Foulkes estimate = -408.24529479 Ry estimated scf accuracy < 0.00028479 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 4.9 total cpu time spent up to now is 47.2 secs total energy = -408.24550065 Ry Harris-Foulkes estimate = -408.24558557 Ry estimated scf accuracy < 0.00032994 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.2 secs total energy = -408.24550360 Ry Harris-Foulkes estimate = -408.24552416 Ry estimated scf accuracy < 0.00005898 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 59.2 secs total energy = -408.24551799 Ry Harris-Foulkes estimate = -408.24551885 Ry estimated scf accuracy < 0.00000253 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 3.5 total cpu time spent up to now is 66.1 secs total energy = -408.24551855 Ry Harris-Foulkes estimate = -408.24551860 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.1 total cpu time spent up to now is 73.1 secs total energy = -408.24551859 Ry Harris-Foulkes estimate = -408.24551859 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-11, avg # of iterations = 2.3 total cpu time spent up to now is 78.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2957 PWs) bands (ev): -4.5469 -4.5469 -3.3962 -3.3962 5.2020 5.2020 5.9840 5.9840 5.9977 5.9977 6.1260 6.1260 6.1431 6.1431 6.8452 6.8452 7.2982 7.2982 9.9087 9.9087 9.9263 9.9263 9.9412 9.9412 10.1259 10.1259 10.4199 10.4199 10.4276 10.4276 10.7940 10.7940 11.1661 11.1661 11.2544 11.2544 11.3203 11.3203 11.4152 11.4152 11.4640 11.4640 11.5666 11.5666 11.8099 11.8099 11.8642 11.8642 11.9835 11.9835 11.9859 11.9859 12.5760 12.5760 12.7900 12.7900 12.8467 12.8467 12.9269 12.9269 12.9670 12.9670 12.9763 12.9763 13.7220 13.7220 13.7695 13.7695 14.4200 14.4200 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 0.9379 0.9379 0.1907 0.1907 0.0006 0.0006 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 0.1784 ( 2916 PWs) bands (ev): -4.4690 -4.4649 -3.4713 -3.4658 5.2118 5.2159 5.6776 5.6864 5.7897 5.8016 6.3245 6.3402 6.3727 6.3762 6.4640 6.4854 7.8512 7.8531 9.8836 9.8936 9.9863 9.9909 10.1172 10.1446 10.2115 10.2141 10.4384 10.4519 10.4528 10.4766 10.7804 10.7890 11.0061 11.0196 11.1826 11.1841 11.2206 11.2218 11.2270 11.2637 11.2948 11.3057 11.5018 11.6043 11.9143 11.9410 11.9715 11.9922 12.0153 12.0296 12.2920 12.2924 12.4397 12.4712 12.6908 12.7457 12.7509 12.7705 12.8540 12.8862 12.9119 12.9347 12.9657 12.9885 13.4977 13.5514 13.8888 13.9322 14.1186 14.1486 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 0.9975 0.9963 0.9845 0.1206 0.0128 0.0019 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3567 ( 2964 PWs) bands (ev): -4.2536 -4.2460 -3.6757 -3.6667 5.2809 5.2870 5.4794 5.4849 5.5408 5.5482 5.8493 5.8518 6.6042 6.6272 6.6952 6.7192 8.6305 8.6345 9.9900 9.9913 10.0450 10.0463 10.4060 10.4174 10.4224 10.4231 10.4489 10.4644 10.5467 10.5654 10.5730 10.5866 10.8747 10.8892 11.0154 11.0160 11.0478 11.0543 11.0806 11.0967 11.1343 11.1554 11.3323 11.4042 12.0548 12.0849 12.1394 12.2059 12.2715 12.2810 12.2892 12.3131 12.3359 12.3849 12.5508 12.5547 12.6286 12.6629 12.8282 12.8353 12.8753 12.8817 12.9470 12.9593 13.1873 13.2604 13.5570 13.5726 14.2112 14.2729 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 0.4773 0.3518 0.0279 0.0176 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5351 ( 2958 PWs) bands (ev): -3.9617 -3.9617 -3.9521 -3.9521 5.4308 5.4308 5.4352 5.4352 5.4797 5.4797 5.4856 5.4856 6.7435 6.7435 6.7680 6.7680 9.4314 9.4314 9.4314 9.4314 10.2726 10.2726 10.2941 10.2941 10.5098 10.5098 10.5439 10.5439 10.6071 10.6071 10.6593 10.6593 10.8941 10.8941 10.8976 10.8976 11.0193 11.0193 11.0283 11.0283 11.1041 11.1041 11.1746 11.1746 12.0535 12.0535 12.1252 12.1252 12.3200 12.3200 12.3551 12.3551 12.5427 12.5427 12.5562 12.5562 12.7220 12.7220 12.7522 12.7522 12.7973 12.7973 12.7999 12.7999 13.1628 13.1628 13.1892 13.1892 14.4589 14.4591 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 0.9996 0.9996 0.9959 0.9959 0.8985 0.8985 0.8796 0.8796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2919 PWs) bands (ev): -4.4689 -4.4666 -3.4563 -3.4533 5.3099 5.3127 5.5138 5.5158 5.6770 5.6783 6.2991 6.3031 6.4002 6.4094 6.8286 6.8375 7.7108 7.7110 9.7994 9.8034 9.9105 9.9143 9.9278 9.9296 10.0879 10.0957 10.3447 10.3593 10.4283 10.4324 10.6441 10.6594 10.9321 10.9328 11.1408 11.1434 11.4479 11.4483 11.5095 11.5146 11.5235 11.5396 11.6142 11.6147 11.6413 11.6678 11.7548 11.7884 12.1785 12.1842 12.2616 12.2862 12.4913 12.5150 12.6236 12.6439 12.7896 12.7934 13.0027 13.0159 13.0626 13.0641 13.1176 13.1228 13.5899 13.6112 13.8136 13.8406 14.0296 14.0716 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 0.9397 0.9218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1784 ( 2931 PWs) bands (ev): -4.3981 -4.3939 -3.5199 -3.5144 5.2992 5.3011 5.3399 5.3442 5.8961 5.9032 6.0567 6.0613 6.5025 6.5141 6.6601 6.6700 8.0754 8.0768 9.8464 9.8497 9.9196 9.9244 9.9894 9.9935 10.2234 10.2372 10.3931 10.4073 10.4596 10.4726 10.6730 10.6921 10.7790 10.7946 11.0975 11.1237 11.2765 11.2873 11.3394 11.3688 11.4169 11.4359 11.5612 11.6579 11.8543 11.8654 11.9005 11.9096 12.1436 12.1788 12.2753 12.3177 12.5710 12.5839 12.6098 12.6283 12.7112 12.7168 12.8676 12.8810 13.0654 13.0797 13.1407 13.1432 13.4519 13.4803 13.7483 13.7741 13.9109 13.9411 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 0.9998 0.9997 0.0481 0.0185 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 0.3567 ( 2943 PWs) bands (ev): -4.2053 -4.1983 -3.6966 -3.6885 5.1962 5.1986 5.3559 5.3608 5.6558 5.6610 6.0776 6.0887 6.3874 6.3918 6.7529 6.7603 8.7353 8.7378 9.8866 9.8868 9.9514 9.9596 10.1534 10.1698 10.2847 10.2906 10.4767 10.4927 10.6007 10.6111 10.6391 10.6500 10.8099 10.8275 11.0024 11.0129 11.0490 11.1024 11.1711 11.2121 11.2642 11.2889 11.4019 11.4677 11.9091 11.9558 12.1545 12.1738 12.2366 12.2637 12.3053 12.3334 12.3708 12.3869 12.5650 12.5980 12.6956 12.7148 12.8203 12.8280 13.0118 13.0146 13.0630 13.0989 13.1265 13.1353 13.5260 13.5522 13.8923 13.9324 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 0.9999 0.9997 0.6213 0.4814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5351 ( 2940 PWs) bands (ev): -3.9468 -3.9468 -3.9383 -3.9383 5.2467 5.2467 5.2507 5.2507 5.7409 5.7409 5.7499 5.7499 6.6540 6.6540 6.6770 6.6770 9.4515 9.4515 9.4545 9.4545 9.9825 9.9825 9.9890 9.9890 10.5576 10.5576 10.5942 10.5942 10.7069 10.7069 10.7203 10.7203 10.8692 10.8692 10.8948 10.8948 11.0436 11.0436 11.0711 11.0711 11.1909 11.1909 11.2465 11.2465 11.9943 11.9943 12.0443 12.0443 12.2709 12.2709 12.3135 12.3135 12.5356 12.5356 12.5637 12.5637 12.7407 12.7407 12.7797 12.7797 12.9316 12.9316 12.9325 12.9325 13.1840 13.1840 13.2191 13.2191 14.2109 14.2109 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 0.9982 0.9982 0.9699 0.9699 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2922 PWs) bands (ev): -4.2699 -4.2662 -3.6150 -3.6106 5.0277 5.0288 5.2512 5.2536 5.7018 5.7032 6.3523 6.3554 6.5889 6.6042 6.8131 6.8285 8.4494 8.4497 9.5612 9.5625 9.6182 9.6216 9.8676 9.8704 10.1541 10.1581 10.2269 10.2302 10.4258 10.4265 10.5226 10.5279 10.5410 10.5507 10.9719 10.9796 11.4204 11.4322 11.5296 11.5450 11.5988 11.6065 11.7186 11.7417 11.7781 11.7799 12.0568 12.0636 12.3106 12.3190 12.3317 12.3662 12.5861 12.6139 12.7051 12.7063 12.8928 12.9193 12.9898 12.9947 13.1329 13.1514 13.2057 13.2057 13.3160 13.3166 13.6781 13.7119 13.9102 13.9341 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 0.9999 0.9999 0.0079 0.0011 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 0.1784 ( 2921 PWs) bands (ev): -4.2202 -4.2160 -3.6519 -3.6471 4.9930 4.9933 5.3638 5.3687 5.7643 5.7680 6.0865 6.0932 6.6561 6.6680 6.7311 6.7412 8.6153 8.6163 9.6197 9.6224 9.6665 9.6675 9.9373 9.9438 10.1803 10.1858 10.2929 10.2951 10.4072 10.4203 10.4823 10.4917 10.5715 10.5769 10.9827 11.0040 11.2821 11.3021 11.4881 11.5030 11.5651 11.5683 11.6869 11.7208 11.8946 11.9300 12.1098 12.1129 12.2826 12.3048 12.3486 12.3642 12.4717 12.4935 12.6825 12.6905 12.8684 12.8855 12.9736 12.9863 13.0275 13.0527 13.2348 13.2464 13.3901 13.3947 13.4449 13.4711 13.8022 13.8241 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 0.0454 0.0134 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 0.3567 ( 2929 PWs) bands (ev): -4.0879 -4.0828 -3.7585 -3.7529 5.0288 5.0301 5.4710 5.4746 5.6680 5.6747 6.1176 6.1241 6.3386 6.3529 6.7219 6.7316 9.0223 9.0228 9.6620 9.6635 9.8209 9.8252 10.0109 10.0243 10.1121 10.1209 10.3009 10.3177 10.4499 10.4642 10.5644 10.5723 10.7047 10.7090 11.0096 11.0346 11.0512 11.0940 11.4429 11.5184 11.5720 11.5946 11.6157 11.6305 11.8412 11.8883 12.1523 12.1687 12.2256 12.2548 12.3886 12.3973 12.4385 12.4541 12.6473 12.6663 12.7112 12.7196 12.9217 12.9365 12.9632 12.9732 13.1372 13.1414 13.2407 13.2450 13.3841 13.3959 13.5946 13.6048 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 0.9998 0.9996 0.0009 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 0.3849-0.5351 ( 2942 PWs) bands (ev): -3.9168 -3.9168 -3.9110 -3.9110 5.2061 5.2061 5.2094 5.2094 5.9032 5.9032 5.9133 5.9133 6.5042 6.5042 6.5212 6.5212 9.5168 9.5168 9.5227 9.5227 9.7784 9.7784 9.7831 9.7831 10.3775 10.3775 10.3906 10.3906 10.4818 10.4818 10.4973 10.4973 10.8517 10.8517 10.8694 10.8694 11.2306 11.2306 11.2906 11.2906 11.5994 11.5994 11.6326 11.6326 11.8771 11.8771 11.9217 11.9217 12.3157 12.3157 12.3436 12.3436 12.5527 12.5527 12.5752 12.5752 12.8057 12.8057 12.8377 12.8377 13.0795 13.0795 13.0902 13.0902 13.1389 13.1389 13.1687 13.1687 13.6080 13.6080 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 0.8274 0.8274 0.3124 0.3124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2914 PWs) bands (ev): -4.1106 -4.1106 -3.7491 -3.7491 4.8417 4.8417 5.1298 5.1298 5.8866 5.8866 6.3680 6.3680 6.5921 6.5921 6.8558 6.8558 9.0589 9.0589 9.1813 9.1813 9.4636 9.4636 9.8073 9.8073 10.1254 10.1254 10.1540 10.1540 10.3489 10.3489 10.4476 10.4476 10.5905 10.5905 10.8885 10.8885 11.3593 11.3593 11.5199 11.5199 11.5790 11.5790 11.9799 11.9799 12.0196 12.0196 12.0428 12.0428 12.3053 12.3053 12.5415 12.5415 12.6481 12.6481 12.7159 12.7159 12.8313 12.8313 12.8796 12.8796 13.1087 13.1087 13.2532 13.2532 13.5587 13.5587 13.5847 13.5847 13.7595 13.7595 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 0.9997 0.4223 0.4223 0.0205 0.0205 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 0.1784 ( 2912 PWs) bands (ev): -4.0803 -4.0786 -3.7660 -3.7643 4.8830 4.8840 5.2232 5.2246 5.9401 5.9413 6.0617 6.0683 6.7141 6.7148 6.7236 6.7337 9.1626 9.1628 9.2046 9.2055 9.5722 9.5728 9.8958 9.9023 10.1198 10.1293 10.2374 10.2406 10.2914 10.2930 10.4319 10.4361 10.5890 10.5915 10.9467 10.9604 11.2680 11.2684 11.4626 11.5027 11.5507 11.5607 11.8504 11.8663 12.0578 12.0668 12.2719 12.2747 12.3648 12.3717 12.4728 12.4856 12.5527 12.5561 12.5745 12.5773 12.8142 12.8247 12.9412 12.9432 12.9490 12.9686 13.1972 13.2190 13.3193 13.3500 13.6191 13.6221 13.6354 13.6772 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 0.7197 0.5417 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3567 ( 2920 PWs) bands (ev): -4.0001 -3.9972 -3.8172 -3.8142 5.0114 5.0114 5.4700 5.4740 5.6407 5.6490 6.0769 6.0820 6.4180 6.4285 6.6966 6.7051 9.3216 9.3218 9.4268 9.4306 9.7943 9.7967 9.9760 9.9864 10.0102 10.0108 10.1480 10.1668 10.3896 10.4036 10.4894 10.4919 10.6749 10.6760 11.0088 11.0195 11.1349 11.1648 11.3847 11.4347 11.7521 11.7531 11.7970 11.8064 12.0747 12.0908 12.0923 12.1029 12.1391 12.1625 12.5113 12.5168 12.6405 12.6529 12.6847 12.7017 12.7557 12.7627 12.7649 12.7807 12.9486 13.0004 13.0276 13.0411 13.1982 13.2372 13.3015 13.3048 13.4716 13.5234 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 0.9999 0.9947 0.9912 0.9897 0.9677 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5351 ( 2916 PWs) bands (ev): -3.9013 -3.9013 -3.8979 -3.8979 5.2483 5.2483 5.2501 5.2501 5.8706 5.8706 5.8733 5.8733 6.4851 6.4851 6.4954 6.4954 9.5514 9.5514 9.5528 9.5528 9.7581 9.7581 9.7680 9.7680 10.2615 10.2615 10.2677 10.2677 10.3457 10.3457 10.3600 10.3600 10.8200 10.8200 10.8319 10.8319 11.3417 11.3417 11.3932 11.3932 11.7895 11.7895 11.7938 11.7938 11.9979 11.9979 12.0199 12.0199 12.2510 12.2510 12.2616 12.2616 12.7077 12.7077 12.7164 12.7164 12.8494 12.8494 12.8748 12.8748 13.0170 13.0170 13.0219 13.0219 13.0921 13.0921 13.1181 13.1181 13.2609 13.2609 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 0.9998 0.9998 0.9997 0.9997 0.1614 0.1614 0.0289 0.0289 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 ( 2923 PWs) bands (ev): -4.3284 -4.3248 -3.5668 -3.5624 5.0635 5.0662 5.4923 5.4930 5.5273 5.5302 6.2488 6.2590 6.6390 6.6499 6.8282 6.8441 8.2434 8.2439 9.6756 9.6767 9.6775 9.6804 9.9747 9.9853 10.0052 10.0235 10.2427 10.2511 10.4474 10.4560 10.5585 10.5628 10.6113 10.6192 11.0183 11.0243 11.4792 11.4893 11.5000 11.5245 11.5759 11.6135 11.6668 11.6783 11.7426 11.7523 11.9092 11.9324 12.3342 12.3563 12.4678 12.4862 12.5157 12.5407 12.5731 12.6031 12.7893 12.8193 13.0174 13.0440 13.1257 13.1267 13.1576 13.1689 13.4258 13.4488 13.6574 13.6625 13.9787 13.9793 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 0.9408 0.6369 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 0.1784 ( 2922 PWs) bands (ev): -4.2722 -4.2679 -3.6115 -3.6063 5.0473 5.0485 5.4104 5.4152 5.7896 5.7927 6.0025 6.0129 6.6430 6.6577 6.7370 6.7475 8.4566 8.4578 9.6673 9.6697 9.8315 9.8333 9.9517 9.9584 10.0790 10.0900 10.3061 10.3139 10.4497 10.4618 10.5030 10.5125 10.6788 10.6805 11.0061 11.0333 11.2636 11.2801 11.4417 11.4605 11.5514 11.5661 11.7163 11.7746 11.8623 11.8920 11.9606 11.9713 12.2799 12.2964 12.3826 12.3863 12.5133 12.5448 12.5770 12.6028 12.8380 12.8493 12.8994 12.9182 13.1108 13.1235 13.1955 13.2037 13.3946 13.4118 13.5507 13.5764 13.6797 13.6976 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 0.3088 0.1628 0.0048 0.0012 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 0.3567 ( 2924 PWs) bands (ev): -4.1217 -4.1159 -3.7388 -3.7325 5.0654 5.0673 5.4145 5.4172 5.7112 5.7154 6.1769 6.1826 6.2609 6.2761 6.7309 6.7405 8.9417 8.9422 9.7214 9.7228 9.8577 9.8633 10.0727 10.0889 10.1411 10.1458 10.2845 10.2932 10.5089 10.5206 10.5825 10.5943 10.8050 10.8114 11.0108 11.0298 11.0378 11.0767 11.3480 11.3911 11.4874 11.5159 11.5855 11.6368 11.8527 11.8973 12.1898 12.2060 12.2396 12.2746 12.2997 12.3071 12.4108 12.4218 12.5918 12.6381 12.7627 12.7730 12.8483 12.8589 12.9149 12.9252 13.1334 13.1455 13.2430 13.2450 13.4432 13.4570 13.6467 13.6670 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 0.9912 0.9814 0.1727 0.0871 0.0016 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5351 ( 2928 PWs) bands (ev): -3.9244 -3.9244 -3.9178 -3.9178 5.2065 5.2065 5.2103 5.2103 5.8842 5.8842 5.8959 5.8959 6.5246 6.5246 6.5441 6.5441 9.5054 9.5054 9.5115 9.5115 9.8098 9.8098 9.8137 9.8137 10.4225 10.4225 10.4486 10.4486 10.5382 10.5382 10.5516 10.5516 10.8840 10.8840 10.9069 10.9069 11.1988 11.1988 11.2525 11.2525 11.4496 11.4496 11.4864 11.4864 11.9415 11.9415 11.9817 11.9817 12.2676 12.2676 12.2976 12.2976 12.5203 12.5203 12.5567 12.5567 12.7629 12.7629 12.8065 12.8065 13.0634 13.0634 13.0757 13.0757 13.1736 13.1736 13.2088 13.2088 13.7700 13.7700 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 0.9911 0.9911 0.8180 0.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2930 PWs) bands (ev): -4.1178 -4.1140 -3.7452 -3.7410 4.7523 4.7540 5.3200 5.3244 5.7148 5.7227 6.3292 6.3419 6.6116 6.6139 6.9662 6.9716 8.8801 8.8806 9.3956 9.3975 9.5143 9.5164 9.8552 9.8563 10.0245 10.0308 10.0635 10.0677 10.1836 10.1873 10.5546 10.5723 10.6060 10.6241 10.8952 10.8992 11.3818 11.4115 11.4684 11.5132 11.5399 11.5818 11.9629 11.9846 12.0038 12.0219 12.2787 12.2888 12.3308 12.3497 12.3957 12.4260 12.6385 12.6525 12.6614 12.7032 12.8668 12.8754 12.9736 12.9816 13.0329 13.0666 13.1125 13.1350 13.3134 13.3198 13.4879 13.5056 13.8603 13.8708 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 0.9999 0.0510 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1784 ( 2926 PWs) bands (ev): -4.0859 -4.0822 -3.7621 -3.7581 4.8438 4.8453 5.3076 5.3108 5.8317 5.8406 6.0765 6.0867 6.6658 6.6738 6.8272 6.8301 8.9878 8.9887 9.4421 9.4448 9.6321 9.6345 9.9117 9.9153 10.0179 10.0250 10.1223 10.1283 10.1705 10.1733 10.5274 10.5367 10.6892 10.7004 10.9307 10.9447 11.2406 11.2589 11.4570 11.4804 11.5578 11.5695 11.9622 11.9890 12.0743 12.0844 12.2725 12.2895 12.3285 12.3476 12.4515 12.4701 12.5207 12.5247 12.6869 12.6946 12.8398 12.8485 12.8705 12.8812 12.9514 12.9757 13.0699 13.0985 13.2751 13.2912 13.3703 13.3815 13.5960 13.6377 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 0.9999 0.2811 0.1707 0.0394 0.0182 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3567 ( 2919 PWs) bands (ev): -4.0032 -3.9997 -3.8149 -3.8113 5.0438 5.0452 5.4239 5.4298 5.6500 5.6587 6.1257 6.1299 6.3705 6.3811 6.6755 6.6856 9.2591 9.2606 9.5873 9.5895 9.7596 9.7629 9.9569 9.9654 10.0121 10.0156 10.1300 10.1377 10.3744 10.3828 10.5317 10.5385 10.7250 10.7320 10.8942 10.9126 11.1391 11.1693 11.4955 11.5281 11.6536 11.6773 11.8492 11.8894 12.0163 12.0382 12.2035 12.2239 12.2567 12.2822 12.4365 12.4474 12.5234 12.5466 12.6483 12.6751 12.7070 12.7196 12.8203 12.8348 12.8886 12.8982 13.0261 13.0411 13.0894 13.1048 13.2368 13.2474 13.4439 13.4869 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 0.9999 0.9996 0.6207 0.3607 0.0107 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5351 ( 2912 PWs) bands (ev): -3.9015 -3.9015 -3.8981 -3.8981 5.2748 5.2748 5.2786 5.2786 5.8516 5.8516 5.8611 5.8611 6.4557 6.4557 6.4675 6.4675 9.5600 9.5600 9.5638 9.5638 9.7750 9.7750 9.7836 9.7836 10.2643 10.2643 10.2779 10.2779 10.3978 10.3978 10.4121 10.4121 10.7392 10.7392 10.7524 10.7524 11.4135 11.4135 11.4645 11.4645 11.8133 11.8133 11.8398 11.8398 11.9096 11.9096 11.9421 11.9421 12.3097 12.3097 12.3290 12.3290 12.5741 12.5741 12.5911 12.5911 12.7759 12.7759 12.8094 12.8094 13.0307 13.0307 13.0436 13.0436 13.1500 13.1500 13.1750 13.1750 13.2863 13.2863 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 0.9772 0.9772 0.7848 0.7848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2928 PWs) bands (ev): -3.9276 -3.9237 -3.9237 -3.9197 4.6203 4.6203 5.5127 5.5127 5.5128 5.5232 6.4801 6.4821 6.4821 6.4991 7.1044 7.1044 9.1571 9.1571 9.4179 9.4202 9.4205 9.4205 9.8558 9.8570 9.8570 9.8610 9.8991 9.8991 10.0434 10.0434 10.6151 10.6350 10.6350 10.6507 10.8513 10.8513 11.3924 11.4397 11.4572 11.4572 11.5401 11.5401 12.2298 12.2298 12.2698 12.2698 12.2701 12.2915 12.5230 12.5424 12.5524 12.5524 12.6111 12.6111 12.6598 12.6598 12.6874 12.6882 12.6982 12.6982 12.8938 12.8938 13.1237 13.1428 13.1428 13.1618 13.7541 13.7541 13.7851 13.8040 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 0.9999 0.9999 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1784 ( 2925 PWs) bands (ev): -3.9275 -3.9270 -3.9051 -3.9045 4.7625 4.7627 5.3088 5.3123 5.7819 5.7923 6.1476 6.1505 6.6529 6.6631 6.8953 6.8971 9.3157 9.3158 9.3201 9.3241 9.6372 9.6410 9.8416 9.8433 9.9238 9.9244 9.9760 9.9780 10.0293 10.0337 10.5993 10.6051 10.7549 10.7590 10.8456 10.8477 11.2511 11.2920 11.4749 11.4916 11.4921 11.5346 12.2799 12.2953 12.2990 12.3211 12.3234 12.3539 12.3777 12.3802 12.4935 12.5042 12.6052 12.6211 12.6276 12.6592 12.6674 12.7003 12.7069 12.7183 12.8757 12.8794 12.9259 12.9279 13.1578 13.1626 13.2461 13.2514 13.7539 13.7959 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 0.9999 0.9999 0.9997 0.0271 0.0208 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3567 ( 2928 PWs) bands (ev): -3.9120 -3.9116 -3.8896 -3.8895 5.1640 5.1644 5.2466 5.2503 5.6771 5.6859 6.1630 6.1688 6.3801 6.3825 6.6202 6.6309 9.4110 9.4128 9.6577 9.6588 9.6826 9.6870 9.8668 9.8712 9.9973 10.0008 10.0313 10.0365 10.3260 10.3327 10.6132 10.6181 10.6556 10.6655 10.7834 10.7925 11.1949 11.2336 11.5689 11.5846 11.6312 11.6584 12.0048 12.0488 12.1662 12.2056 12.3404 12.3440 12.3627 12.3753 12.4273 12.4586 12.5641 12.5924 12.6113 12.6147 12.6693 12.7053 12.7150 12.7337 12.8142 12.8447 12.8507 12.8639 12.8976 12.9437 13.0808 13.0808 13.4892 13.5289 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 0.9999 0.9997 0.9990 0.7185 0.2133 0.1492 0.0623 0.0056 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5351 ( 2928 PWs) bands (ev): -3.8931 -3.8931 -3.8929 -3.8929 5.3751 5.3751 5.3805 5.3805 5.7420 5.7420 5.7527 5.7527 6.4353 6.4353 6.4449 6.4449 9.5683 9.5683 9.5720 9.5720 9.8172 9.8172 9.8270 9.8270 10.3052 10.3052 10.3158 10.3158 10.3223 10.3223 10.3303 10.3303 10.6195 10.6195 10.6280 10.6280 11.5425 11.5425 11.5920 11.5920 11.8384 11.8384 11.8825 11.8825 11.9869 11.9869 11.9925 11.9925 12.4246 12.4246 12.4253 12.4253 12.5220 12.5220 12.5699 12.5699 12.6763 12.6763 12.6927 12.6927 12.9174 12.9174 12.9360 12.9360 13.1103 13.1103 13.1522 13.1522 13.2435 13.2438 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 0.9999 0.9999 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8270 ev ! total energy = -408.24551859 Ry Harris-Foulkes estimate = -408.24551859 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.84060548 Ry hartree contribution = 62.02602454 Ry xc contribution = -195.93266138 Ry ewald contribution = -291.17858538 Ry smearing contrib. (-TS) = -0.00090185 Ry convergence has been achieved in 11 iterations Writing output data file Fe3N.save init_run : 5.82s CPU 3.11s WALL ( 1 calls) electrons : 137.18s CPU 74.11s WALL ( 1 calls) Called by init_run: wfcinit : 5.03s CPU 2.67s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 114.32s CPU 61.80s WALL ( 11 calls) sum_band : 19.10s CPU 10.31s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.10s CPU 0.05s WALL ( 12 calls) newd : 3.71s CPU 1.97s WALL ( 12 calls) mix_rho : 0.07s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.12s WALL ( 644 calls) cegterg : 110.88s CPU 60.08s WALL ( 308 calls) Called by sum_band: sum_band:bec : 7.09s CPU 3.56s WALL ( 308 calls) addusdens : 0.56s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 60.70s CPU 34.00s WALL ( 1349 calls) s_psi : 7.64s CPU 3.88s WALL ( 1349 calls) g_psi : 0.06s CPU 0.04s WALL ( 1013 calls) cdiaghg : 37.22s CPU 19.48s WALL ( 1321 calls) cegterg:over : 3.97s CPU 2.03s WALL ( 1013 calls) cegterg:upda : 2.38s CPU 1.27s WALL ( 1013 calls) cegterg:last : 1.06s CPU 0.57s WALL ( 336 calls) cdiaghg:chol : 2.09s CPU 1.09s WALL ( 1321 calls) cdiaghg:inve : 1.29s CPU 0.69s WALL ( 1321 calls) cdiaghg:para : 2.18s CPU 1.24s WALL ( 2642 calls) Called by h_psi: h_psi:vloc : 45.00s CPU 25.75s WALL ( 1349 calls) h_psi:vnl : 15.62s CPU 8.20s WALL ( 1349 calls) add_vuspsi : 9.97s CPU 5.15s WALL ( 1349 calls) General routines calbec : 7.54s CPU 4.04s WALL ( 1657 calls) fft : 0.28s CPU 0.14s WALL ( 356 calls) ffts : 0.05s CPU 0.03s WALL ( 92 calls) fftw : 50.38s CPU 28.93s WALL ( 300800 calls) interpolate : 0.11s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 25.24s CPU 14.31s WALL ( 301248 calls) PWSCF : 2m26.03s CPU 1m20.92s WALL This run was terminated on: 3:12:44 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=