Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 17 5 1073 441 75 Max 32 18 6 1080 464 80 Sum 1141 645 199 38731 16343 2791 bravais-lattice index = 14 lattice parameter (alat) = 5.3479 a.u. unit-cell volume = 387.9117 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 5.347925 celldm(2)= 1.525795 celldm(3)= 1.662191 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.525795 0.000000 ) a(3) = ( 0.000000 0.000000 1.662191 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.655396 -0.000000 ) b(3) = ( 0.000000 0.000000 0.601616 ) 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) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7628975 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8310954 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7628975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8310954 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7628975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8310954 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7628975 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8310954 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1203231), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2406463), wk = 0.0100000 k( 4) = ( 0.0000000 0.1310792 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1310792 0.1203231), wk = 0.0200000 k( 6) = ( 0.0000000 0.1310792 0.2406463), wk = 0.0200000 k( 7) = ( 0.0000000 0.2621584 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2621584 0.1203231), wk = 0.0200000 k( 9) = ( 0.0000000 0.2621584 0.2406463), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1203231), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2406463), wk = 0.0200000 k( 13) = ( 0.1250000 0.1310792 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1310792 0.1203231), wk = 0.0400000 k( 15) = ( 0.1250000 0.1310792 0.2406463), wk = 0.0400000 k( 16) = ( 0.1250000 0.2621584 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2621584 0.1203231), wk = 0.0400000 k( 18) = ( 0.1250000 0.2621584 0.2406463), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1203231), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2406463), wk = 0.0200000 k( 22) = ( 0.2500000 0.1310792 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1310792 0.1203231), wk = 0.0400000 k( 24) = ( 0.2500000 0.1310792 0.2406463), wk = 0.0400000 k( 25) = ( 0.2500000 0.2621584 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2621584 0.1203231), wk = 0.0400000 k( 27) = ( 0.2500000 0.2621584 0.2406463), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1203231), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2406463), wk = 0.0200000 k( 31) = ( 0.3750000 0.1310792 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1310792 0.1203231), wk = 0.0400000 k( 33) = ( 0.3750000 0.1310792 0.2406463), wk = 0.0400000 k( 34) = ( 0.3750000 0.2621584 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2621584 0.1203231), wk = 0.0400000 k( 36) = ( 0.3750000 0.2621584 0.2406463), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1203231), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2406463), wk = 0.0100000 k( 40) = ( -0.5000000 0.1310792 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1310792 0.1203231), wk = 0.0200000 k( 42) = ( -0.5000000 0.1310792 0.2406463), wk = 0.0200000 k( 43) = ( -0.5000000 0.2621584 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2621584 0.1203231), wk = 0.0200000 k( 45) = ( -0.5000000 0.2621584 0.2406463), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 38731 G-vectors FFT dimensions: ( 32, 48, 54) Smooth grid: 16343 G-vectors FFT dimensions: ( 24, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 118, 48) NL pseudopotentials 0.15 Mb ( 59, 164) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1075) G-vector shells 0.00 Mb ( 553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 118, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 39.99777, renormalised to 40.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 20.5 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 6.0 secs total energy = -268.62123297 Ry Harris-Foulkes estimate = -270.02293210 Ry estimated scf accuracy < 1.71929162 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.1 secs total energy = -267.82323214 Ry Harris-Foulkes estimate = -271.74327623 Ry estimated scf accuracy < 12.61877316 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 3.5 total cpu time spent up to now is 15.4 secs total energy = -269.69110246 Ry Harris-Foulkes estimate = -269.72300959 Ry estimated scf accuracy < 0.09810160 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -269.69687472 Ry Harris-Foulkes estimate = -269.70208420 Ry estimated scf accuracy < 0.01558681 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 21.7 secs total energy = -269.69952684 Ry Harris-Foulkes estimate = -269.69981933 Ry estimated scf accuracy < 0.00069609 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 4.1 total cpu time spent up to now is 26.5 secs total energy = -269.69986478 Ry Harris-Foulkes estimate = -269.70020393 Ry estimated scf accuracy < 0.00132786 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 2.1 total cpu time spent up to now is 29.4 secs total energy = -269.69989609 Ry Harris-Foulkes estimate = -269.69995471 Ry estimated scf accuracy < 0.00017360 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 3.2 total cpu time spent up to now is 33.1 secs total energy = -269.69993882 Ry Harris-Foulkes estimate = -269.69994420 Ry estimated scf accuracy < 0.00001765 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 2.2 total cpu time spent up to now is 36.0 secs total energy = -269.69994048 Ry Harris-Foulkes estimate = -269.69994082 Ry estimated scf accuracy < 0.00000126 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 4.1 total cpu time spent up to now is 40.3 secs total energy = -269.69994112 Ry Harris-Foulkes estimate = -269.69994114 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -269.69994112 Ry Harris-Foulkes estimate = -269.69994112 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 3.8 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2057 PWs) bands (ev): -0.8089 -0.8089 1.6539 1.6539 6.3649 6.3649 6.5099 6.5099 8.0561 8.0561 8.2317 8.2317 8.9227 8.9227 8.9911 8.9911 9.7366 9.7366 10.6634 10.6634 11.4752 11.4752 11.4859 11.4859 11.5572 11.5572 11.7340 11.7340 11.7494 11.7494 11.7815 11.7815 11.8581 11.8581 11.9888 11.9888 12.4581 12.4581 13.2253 13.2253 13.2560 13.2560 13.3122 13.3122 13.7913 13.7913 14.2104 14.2104 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 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 0.1203 ( 2053 PWs) bands (ev): -0.6152 -0.6152 1.3602 1.3602 6.5931 6.5931 6.6486 6.6486 7.9393 7.9393 8.2115 8.2115 8.7428 8.7428 9.2210 9.2210 9.8177 9.8177 10.1452 10.1452 11.4025 11.4025 11.4252 11.4252 11.5832 11.5832 11.5980 11.5980 11.6753 11.6753 11.8003 11.8003 11.9438 11.9438 12.0690 12.0690 12.7424 12.7424 13.0229 13.0229 13.1217 13.1217 13.1366 13.1366 13.2203 13.2203 14.6478 14.6478 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 0.4662 0.4662 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2406 ( 2041 PWs) bands (ev): -0.0768 -0.0768 0.6681 0.6681 7.0027 7.0027 7.2209 7.2209 7.4668 7.4668 8.0538 8.0538 8.6563 8.6563 9.3401 9.3401 9.6985 9.6985 9.9692 9.9692 10.8462 10.8462 10.9935 10.9935 11.5400 11.5400 11.6475 11.6475 11.8720 11.8720 12.0115 12.0115 12.1614 12.1614 12.2349 12.2349 12.5183 12.5183 12.5995 12.5995 13.0297 13.0297 13.1308 13.1308 13.4671 13.4671 14.3088 14.3088 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 0.3467 0.3467 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1311-0.0000 ( 2036 PWs) bands (ev): -0.5972 -0.5972 1.3945 1.3945 6.4627 6.4627 6.5654 6.5654 8.0555 8.0555 8.1930 8.1930 8.4113 8.4113 9.5246 9.5246 9.8911 9.8911 10.0463 10.0463 11.3489 11.3489 11.4106 11.4106 11.4635 11.4635 11.6565 11.6565 11.8303 11.8303 11.9733 11.9733 12.0328 12.0328 12.1952 12.1952 12.6816 12.6816 12.8486 12.8486 13.2748 13.2748 13.2859 13.2859 13.5863 13.5863 13.7528 13.7528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1311 0.1203 ( 2049 PWs) bands (ev): -0.4217 -0.4217 1.1979 1.1979 6.3023 6.3023 6.9666 6.9666 7.6697 7.6697 8.3277 8.3277 8.5055 8.5055 9.6058 9.6058 9.8132 9.8132 9.9887 9.9887 11.0606 11.0606 11.4256 11.4256 11.4891 11.4891 11.5508 11.5508 11.7521 11.7521 11.8712 11.8712 12.1965 12.1965 12.3060 12.3060 12.7069 12.7069 12.7994 12.7994 13.0203 13.0203 13.1217 13.1217 13.2391 13.2391 14.0924 14.0924 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 0.5129 0.5129 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1311 0.2406 ( 2050 PWs) bands (ev): 0.0554 0.0554 0.6781 0.6781 6.4816 6.4816 6.9586 6.9586 7.6670 7.6670 8.2236 8.2236 8.7156 8.7156 9.2709 9.2709 9.8225 9.8225 10.0941 10.0941 10.7877 10.7877 11.0806 11.0806 11.4750 11.4750 11.5485 11.5485 11.8356 11.8356 12.0526 12.0526 12.2628 12.2628 12.3236 12.3236 12.3702 12.3702 12.5951 12.5951 13.0222 13.0222 13.1152 13.1152 13.2377 13.2377 13.7756 13.7756 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 0.4779 0.4779 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622-0.0000 ( 2040 PWs) bands (ev): -0.0208 -0.0208 0.7392 0.7392 6.6585 6.6585 6.6818 6.6818 7.7972 7.7972 7.9301 7.9301 8.5909 8.5909 9.2312 9.2312 10.1034 10.1034 10.2140 10.2140 10.9930 10.9930 11.0863 11.0863 11.5962 11.5962 11.6318 11.6318 11.8357 11.8357 12.0324 12.0324 12.4195 12.4195 12.5432 12.5432 12.5514 12.5514 12.8227 12.8227 13.1231 13.1231 13.1724 13.1724 13.2407 13.2407 13.2563 13.2563 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622 0.1203 ( 2034 PWs) bands (ev): 0.0919 0.0919 0.7232 0.7232 6.3045 6.3045 6.6922 6.6922 7.7620 7.7620 8.1521 8.1521 8.6734 8.6734 9.2069 9.2069 10.1344 10.1344 10.3099 10.3099 10.8559 10.8559 11.0693 11.0693 11.4876 11.4876 11.6113 11.6113 11.6606 11.6606 12.0198 12.0198 12.3935 12.3935 12.5031 12.5031 12.5556 12.5556 12.7051 12.7051 13.0354 13.0354 13.0987 13.0987 13.1655 13.1655 13.2469 13.2469 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 0.2579 0.2579 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622 0.2406 ( 2041 PWs) bands (ev): 0.3611 0.3611 0.6134 0.6134 6.1032 6.1032 6.2990 6.2990 8.0503 8.0503 8.2455 8.2455 8.8788 8.8788 9.0927 9.0927 10.2119 10.2119 10.3730 10.3730 10.7130 10.7130 10.8988 10.8988 11.3463 11.3463 11.3937 11.3937 11.7589 11.7589 11.9400 11.9400 12.4020 12.4020 12.4392 12.4392 12.4913 12.4913 12.5576 12.5576 12.9032 12.9032 12.9778 12.9778 13.1218 13.1218 13.2200 13.2200 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 0.9998 0.9998 0.9601 0.9601 0.0006 0.0006 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2039 PWs) bands (ev): -0.5920 -0.5920 1.7141 1.7141 6.5975 6.5975 6.7293 6.7293 7.7512 7.7512 8.2640 8.2640 8.9766 8.9766 9.1054 9.1054 9.3482 9.3482 10.5472 10.5472 11.2313 11.2313 11.2641 11.2641 11.3728 11.3728 11.6162 11.6162 11.7866 11.7866 11.8309 11.8309 11.9760 11.9760 12.1628 12.1628 12.6306 12.6306 13.0669 13.0669 13.1161 13.1161 13.3801 13.3801 14.0586 14.0586 14.5549 14.5549 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 0.0331 0.0331 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1203 ( 2046 PWs) bands (ev): -0.4061 -0.4061 1.4502 1.4502 6.7878 6.7878 6.7997 6.7997 7.6405 7.6405 8.3331 8.3331 8.7174 8.7174 9.3351 9.3351 9.4152 9.4152 10.2853 10.2853 11.0538 11.0538 11.2330 11.2330 11.3158 11.3158 11.4878 11.4878 11.8361 11.8361 11.9360 11.9360 12.0246 12.0246 12.2042 12.2042 12.7324 12.7324 12.8244 12.8244 13.0674 13.0674 13.4232 13.4232 13.5099 13.5099 14.9792 14.9792 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 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2406 ( 2056 PWs) bands (ev): 0.1087 0.1087 0.8119 0.8119 6.9841 6.9841 7.1953 7.1953 7.4954 7.4954 8.1236 8.1236 8.6902 8.6902 9.1951 9.1951 9.7711 9.7711 10.0718 10.0718 10.6861 10.6861 10.7428 10.7428 11.3115 11.3115 11.4177 11.4177 12.0382 12.0382 12.0855 12.0855 12.2311 12.2311 12.3953 12.3953 12.4115 12.4115 12.8276 12.8276 13.0280 13.0280 13.0412 13.0412 13.8350 13.8350 14.6632 14.6632 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 0.3745 0.3745 0.1848 0.1848 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1311-0.0000 ( 2041 PWs) bands (ev): -0.3897 -0.3897 1.4791 1.4791 6.6666 6.6666 6.7874 6.7874 7.7983 7.7983 8.0725 8.0725 8.5592 8.5592 9.3398 9.3398 9.6237 9.6237 10.2959 10.2959 11.2058 11.2058 11.2856 11.2856 11.3744 11.3744 11.6451 11.6451 11.7229 11.7229 11.7579 11.7579 12.0952 12.0952 12.4448 12.4448 12.6959 12.6959 12.7747 12.7747 13.0564 13.0564 13.2930 13.2930 13.8929 13.8929 14.1198 14.1198 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 0.0694 0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1311 0.1203 ( 2047 PWs) bands (ev): -0.2222 -0.2222 1.2984 1.2984 6.5322 6.5322 7.1233 7.1233 7.4918 7.4918 8.2528 8.2528 8.5072 8.5072 9.3255 9.3255 9.7288 9.7288 10.2077 10.2077 10.9858 10.9858 11.2355 11.2355 11.3595 11.3595 11.5316 11.5316 11.6396 11.6396 11.9598 11.9598 12.1058 12.1058 12.5035 12.5035 12.5575 12.5575 12.8345 12.8345 12.9311 12.9311 13.3096 13.3096 13.4765 13.4765 14.3997 14.3997 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1311 0.2406 ( 2037 PWs) bands (ev): 0.2310 0.2310 0.8165 0.8165 6.6448 6.6448 7.0181 7.0181 7.6355 7.6355 8.1452 8.1452 8.6595 8.6595 9.0759 9.0759 9.9248 9.9248 10.1539 10.1539 10.7105 10.7105 10.9360 10.9360 11.3468 11.3468 11.4115 11.4115 11.7202 11.7202 12.0804 12.0804 12.2430 12.2430 12.4104 12.4104 12.5011 12.5011 12.7759 12.7759 12.9869 12.9869 13.1196 13.1196 13.5124 13.5124 14.0415 14.0415 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 0.9249 0.9249 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2622-0.0000 ( 2054 PWs) bands (ev): 0.1589 0.1589 0.8742 0.8742 6.8459 6.8459 6.9063 6.9063 7.6980 7.6980 7.7373 7.7373 8.5599 8.5599 9.0040 9.0040 10.2123 10.2123 10.3676 10.3676 10.8803 10.8803 10.9181 10.9181 11.5155 11.5155 11.6201 11.6201 11.7233 11.7233 12.1018 12.1018 12.2957 12.2957 12.4205 12.4205 12.6583 12.6583 12.7984 12.7984 12.9879 12.9879 13.1646 13.1646 13.5951 13.5951 13.6057 13.6057 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 0.9194 0.9194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2622 0.1203 ( 2044 PWs) bands (ev): 0.2636 0.2636 0.8558 0.8558 6.5304 6.5304 6.8818 6.8818 7.6479 7.6479 8.0749 8.0749 8.5285 8.5285 8.9465 8.9465 10.2627 10.2627 10.4416 10.4416 10.7591 10.7591 10.9575 10.9575 11.4144 11.4144 11.4743 11.4743 11.6827 11.6827 12.0240 12.0240 12.3078 12.3078 12.4340 12.4340 12.5841 12.5841 12.8012 12.8012 12.9513 12.9513 13.2546 13.2546 13.3810 13.3810 13.4497 13.4497 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2622 0.2406 ( 2037 PWs) bands (ev): 0.5131 0.5131 0.7483 0.7483 6.3387 6.3387 6.5027 6.5027 7.9904 7.9904 8.2505 8.2505 8.5497 8.5497 8.7790 8.7790 10.3241 10.3241 10.4770 10.4770 10.7044 10.7044 10.9264 10.9264 11.2703 11.2703 11.3689 11.3689 11.5698 11.5698 11.7559 11.7559 12.3583 12.3583 12.4993 12.4993 12.6679 12.6679 12.7891 12.7891 13.0337 13.0337 13.0631 13.0631 13.1203 13.1203 13.3105 13.3105 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 0.2831 0.2831 0.0434 0.0434 0.0007 0.0007 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2030 PWs) bands (ev): 0.0124 0.0124 1.8483 1.8483 7.1203 7.1203 7.2219 7.2219 7.2875 7.2875 8.2789 8.2789 8.3206 8.3206 8.9181 8.9181 9.4996 9.4996 10.6048 10.6048 10.7053 10.7053 10.8380 10.8380 10.9969 10.9969 11.1943 11.1943 12.0544 12.0544 12.0920 12.0920 12.3447 12.3447 12.5988 12.5988 12.8078 12.8078 12.9449 12.9449 13.0150 13.0150 13.3628 13.3628 14.2227 14.2227 14.3554 14.3554 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 0.9963 0.9963 0.6094 0.6094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1203 ( 2049 PWs) bands (ev): 0.1735 0.1735 1.6643 1.6643 6.8856 6.8856 7.0152 7.0152 7.5362 7.5362 8.3732 8.3732 8.4493 8.4493 9.0410 9.0410 9.6362 9.6362 10.4013 10.4013 10.5514 10.5514 10.7599 10.7599 10.9985 10.9985 11.1384 11.1384 12.1275 12.1275 12.2365 12.2365 12.3589 12.3589 12.5005 12.5005 12.7580 12.7580 12.9106 12.9106 12.9903 12.9903 13.5685 13.5685 13.8255 13.8255 14.7534 14.7534 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 0.9997 0.9997 0.9055 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2406 ( 2035 PWs) bands (ev): 0.6118 0.6118 1.1841 1.1841 6.7120 6.7120 6.7341 6.7341 7.9543 7.9543 8.3017 8.3017 8.7807 8.7807 9.0651 9.0651 9.9369 9.9369 10.2007 10.2007 10.3158 10.3158 10.3532 10.3532 10.9945 10.9945 11.0829 11.0829 12.2610 12.2610 12.3625 12.3625 12.4096 12.4096 12.5288 12.5288 12.6748 12.6748 12.9837 12.9837 13.0956 13.0956 13.3296 13.3296 14.1041 14.1041 15.0714 15.0714 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 0.9395 0.9395 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1311-0.0000 ( 2043 PWs) bands (ev): 0.1849 0.1849 1.6797 1.6797 7.0801 7.0801 7.1695 7.1695 7.4290 7.4290 7.8889 7.8889 8.6082 8.6082 8.6734 8.6734 9.8656 9.8656 10.3651 10.3651 10.8382 10.8382 10.9714 10.9714 11.1380 11.1380 11.2937 11.2937 11.8437 11.8437 11.9120 11.9120 12.3990 12.3990 12.5996 12.5996 12.8584 12.8584 12.8931 12.8931 12.9776 12.9776 13.2345 13.2345 14.0911 14.0911 14.6119 14.6119 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 0.9999 0.9999 0.9605 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1311 0.1203 ( 2035 PWs) bands (ev): 0.3266 0.3266 1.5445 1.5445 6.9014 6.9014 7.0987 7.0987 7.5276 7.5276 7.9959 7.9959 8.4864 8.4864 8.8868 8.8868 9.9354 9.9354 10.3006 10.3006 10.6934 10.6934 10.8100 10.8100 11.1194 11.1194 11.2739 11.2739 11.9221 11.9221 12.0804 12.0804 12.3426 12.3426 12.5600 12.5600 12.7963 12.7963 12.8544 12.8544 12.9802 12.9802 13.4164 13.4164 13.7552 13.7552 14.7300 14.7300 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 0.9526 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1311 0.2406 ( 2036 PWs) bands (ev): 0.7036 0.7036 1.1740 1.1740 6.7654 6.7654 6.8393 6.8393 7.8417 7.8417 8.0677 8.0677 8.6172 8.6172 8.8572 8.8572 10.0243 10.0243 10.1672 10.1672 10.5131 10.5131 10.6116 10.6116 11.0637 11.0637 11.1817 11.1817 12.0045 12.0045 12.1590 12.1590 12.4817 12.4817 12.6129 12.6129 12.7079 12.7079 12.8919 12.8919 13.0830 13.0830 13.3486 13.3486 13.7438 13.7438 14.3226 14.3226 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 0.9999 0.9999 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2622-0.0000 ( 2057 PWs) bands (ev): 0.6447 0.6447 1.2213 1.2213 7.1219 7.1219 7.1461 7.1461 7.4879 7.4879 7.5596 7.5596 8.5046 8.5046 8.7254 8.7254 10.3412 10.3412 10.4656 10.4656 10.7244 10.7244 10.7682 10.7682 11.4221 11.4221 11.5800 11.5800 11.7021 11.7021 11.8962 11.8962 12.1287 12.1287 12.5324 12.5324 12.7519 12.7519 12.9010 12.9010 12.9874 12.9874 13.0904 13.0904 14.0255 14.0255 14.2812 14.2812 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 0.9999 0.9999 0.9220 0.9220 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2622 0.1203 ( 2047 PWs) bands (ev): 0.7246 0.7246 1.1973 1.1973 7.0022 7.0022 7.0663 7.0663 7.5967 7.5967 7.7137 7.7137 8.3556 8.3556 8.6514 8.6514 10.3343 10.3343 10.4234 10.4234 10.6936 10.6936 10.8526 10.8526 11.2663 11.2663 11.4706 11.4706 11.7127 11.7127 11.8917 11.8917 12.3379 12.3379 12.5160 12.5160 12.7537 12.7537 12.8067 12.8067 12.9751 12.9751 13.2712 13.2712 13.6927 13.6927 13.9599 13.9599 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 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2622 0.2406 ( 2038 PWs) bands (ev): 0.9146 0.9146 1.0992 1.0992 6.8853 6.8853 6.9298 6.9298 7.7832 7.7832 7.8518 7.8518 8.2861 8.2861 8.4436 8.4436 10.2850 10.2850 10.3117 10.3117 10.7182 10.7182 10.8659 10.8659 11.1455 11.1455 11.3264 11.3264 11.7196 11.7196 11.8145 11.8145 12.5646 12.5646 12.7019 12.7019 12.7931 12.7931 12.8467 12.8467 13.0678 13.0678 13.2564 13.2564 13.3024 13.3024 13.4997 13.4997 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 0.0311 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2036 PWs) bands (ev): 0.8454 0.8454 1.8967 1.8967 6.5608 6.5608 7.1301 7.1301 7.8906 7.8906 8.0090 8.0090 8.3336 8.3336 8.8001 8.8001 9.9302 9.9302 10.2489 10.2489 10.4252 10.4252 10.4260 10.4260 10.8410 10.8410 11.0936 11.0936 12.3811 12.3811 12.5355 12.5355 12.8216 12.8216 12.8464 12.8464 12.9114 12.9114 12.9724 12.9724 13.1777 13.1777 13.3019 13.3019 14.1979 14.1979 14.2682 14.2682 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 0.9997 0.9997 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1203 ( 2043 PWs) bands (ev): 0.9589 0.9589 1.8210 1.8210 6.3733 6.3733 6.6594 6.6594 8.1711 8.1711 8.2418 8.2418 8.5282 8.5282 8.9517 8.9517 9.9444 9.9444 10.1796 10.1796 10.2767 10.2767 10.3531 10.3531 10.8373 10.8373 11.0580 11.0580 12.4689 12.4689 12.6042 12.6042 12.7877 12.7877 12.8347 12.8347 12.8637 12.8637 13.0676 13.0676 13.1664 13.1664 13.4980 13.4980 13.9261 13.9261 14.5276 14.5276 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 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2406 ( 2041 PWs) bands (ev): 1.2511 1.2511 1.5880 1.5880 6.1458 6.1458 6.2104 6.2104 8.3668 8.3668 8.4374 8.4374 8.9674 8.9674 9.1478 9.1478 9.8832 9.8832 9.9859 9.9859 10.1855 10.1855 10.2553 10.2553 10.8644 10.8644 10.9652 10.9652 12.5583 12.5583 12.7005 12.7005 12.8221 12.8221 12.8425 12.8425 12.9188 12.9188 13.1678 13.1678 13.2875 13.2875 13.5553 13.5553 13.8980 13.8980 14.5394 14.5394 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1311-0.0000 ( 2043 PWs) bands (ev): 0.9617 0.9617 1.8214 1.8214 6.5364 6.5364 6.9235 6.9235 7.9734 7.9734 8.0197 8.0197 8.5039 8.5039 8.5716 8.5716 10.1582 10.1582 10.2187 10.2187 10.5632 10.5632 10.6647 10.6647 10.8954 10.8954 11.1270 11.1270 12.1596 12.1596 12.2825 12.2825 12.6511 12.6511 12.7932 12.7932 12.9928 12.9928 13.0289 13.0289 13.0787 13.0787 13.2817 13.2817 14.1143 14.1143 14.3470 14.3470 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 0.8884 0.8884 0.3587 0.3587 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1311 0.1203 ( 2046 PWs) bands (ev): 1.0545 1.0545 1.7566 1.7566 6.3212 6.3212 6.9285 6.9285 7.9008 7.9008 8.1625 8.1625 8.4740 8.4740 8.8032 8.8032 10.1243 10.1243 10.2199 10.2199 10.4470 10.4470 10.5264 10.5264 10.9524 10.9524 11.1453 11.1453 12.2205 12.2205 12.3694 12.3694 12.7000 12.7000 12.8187 12.8187 12.8830 12.8830 13.0807 13.0807 13.1162 13.1162 13.3645 13.3645 13.8480 13.8480 14.5557 14.5557 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 0.0123 0.0123 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1311 0.2406 ( 2038 PWs) bands (ev): 1.2916 1.2916 1.5640 1.5640 6.2461 6.2461 6.5120 6.5120 8.2474 8.2474 8.3105 8.3105 8.5850 8.5850 8.8173 8.8173 10.0598 10.0598 10.1303 10.1303 10.2939 10.2939 10.3808 10.3808 11.0300 11.0300 11.1250 11.1250 12.4135 12.4135 12.5074 12.5074 12.7266 12.7266 12.7850 12.7850 12.9475 12.9475 13.0625 13.0625 13.2083 13.2083 13.5038 13.5038 13.6876 13.6876 14.2412 14.2412 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 0.9955 0.9955 0.0455 0.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2622-0.0000 ( 2060 PWs) bands (ev): 1.2569 1.2569 1.5914 1.5914 6.5211 6.5211 6.6369 6.6369 7.9486 7.9486 8.0680 8.0680 8.5024 8.5024 8.6683 8.6683 10.4266 10.4266 10.4362 10.4362 10.7067 10.7067 10.7455 10.7455 11.1495 11.1495 11.3168 11.3168 11.8620 11.8620 11.9636 11.9636 12.2703 12.2703 12.5328 12.5328 12.9652 12.9652 12.9704 12.9704 13.0055 13.0055 13.1577 13.1577 14.2362 14.2362 14.3831 14.3831 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 0.9838 0.9838 0.9765 0.9765 0.7581 0.7581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2622 0.1203 ( 2048 PWs) bands (ev): 1.2951 1.2951 1.5663 1.5663 6.4942 6.4942 6.9002 6.9002 7.8212 7.8212 8.0846 8.0846 8.3179 8.3179 8.5984 8.5984 10.2826 10.2826 10.3502 10.3502 10.6909 10.6909 10.9275 10.9275 11.0797 11.0797 11.4622 11.4622 11.6864 11.6864 11.9410 11.9410 12.5643 12.5643 12.7327 12.7327 12.8925 12.8925 12.9376 12.9376 13.0536 13.0536 13.1828 13.1828 13.8749 13.8749 14.2137 14.2137 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 0.9999 0.9999 0.9978 0.9978 0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2622 0.2406 ( 2044 PWs) bands (ev): 1.3893 1.3893 1.4933 1.4933 6.7086 6.7086 7.1072 7.1072 7.5693 7.5693 7.9602 7.9602 8.3223 8.3223 8.4015 8.4015 10.1875 10.1875 10.2340 10.2340 10.5836 10.5836 10.6876 10.6876 11.2943 11.2943 11.4233 11.4233 11.9966 11.9966 12.1137 12.1137 12.7443 12.7443 12.8367 12.8367 12.8887 12.8887 13.0290 13.0290 13.0719 13.0719 13.2250 13.2250 13.4595 13.4595 13.7075 13.7075 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 0.9999 0.9999 0.3577 0.3577 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2036 PWs) bands (ev): 1.5856 1.5856 1.5856 1.5856 6.4730 6.4730 6.4730 6.4730 8.2351 8.2351 8.2351 8.2351 8.5810 8.5810 8.5810 8.5810 10.1482 10.1482 10.1482 10.1482 10.2020 10.2020 10.2020 10.2020 10.9526 10.9526 10.9526 10.9526 12.6860 12.6860 12.6860 12.6860 12.8786 12.8786 12.8786 12.8786 13.1663 13.1663 13.1663 13.1663 13.2341 13.2341 13.2341 13.2341 14.6472 14.6472 14.6472 14.6472 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 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 =-0.5000 0.0000 0.1203 ( 2040 PWs) bands (ev): 1.6155 1.6155 1.6223 1.6223 6.2207 6.2207 6.2219 6.2219 8.3531 8.3531 8.3592 8.3592 8.8015 8.8015 8.8148 8.8148 9.9777 9.9777 9.9803 9.9803 10.2440 10.2440 10.2556 10.2556 10.9224 10.9224 10.9399 10.9399 12.7000 12.7000 12.7250 12.7250 12.9165 12.9165 12.9380 12.9380 13.2196 13.2196 13.2313 13.2313 13.2915 13.2915 13.2996 13.2996 14.3284 14.3284 14.3740 14.3740 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 0.9995 0.9995 0.9978 0.9978 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 =-0.5000 0.0000 0.2406 ( 2034 PWs) bands (ev): 1.6697 1.6697 1.6810 1.6810 5.8976 5.8976 5.8997 5.8997 8.4689 8.4689 8.4737 8.4737 9.1871 9.1871 9.2016 9.2016 9.7568 9.7568 9.7594 9.7594 10.2482 10.2482 10.2660 10.2660 10.8970 10.8970 10.9190 10.9190 12.7697 12.7697 12.8265 12.8265 12.9717 12.9717 13.0040 13.0040 13.3289 13.3289 13.3877 13.3877 13.4504 13.4504 13.4604 13.4604 13.8657 13.8657 13.9037 13.9037 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 0.9740 0.9740 0.7776 0.7776 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 =-0.5000 0.1311 0.0000 ( 2044 PWs) bands (ev): 1.6095 1.6095 1.6187 1.6187 6.4006 6.4006 6.4042 6.4042 8.3310 8.3310 8.3347 8.3347 8.4384 8.4384 8.4524 8.4524 10.2582 10.2582 10.2712 10.2712 10.4834 10.4834 10.4898 10.4898 10.8896 10.8896 10.9110 10.9110 12.4170 12.4170 12.4692 12.4692 12.7961 12.7961 12.8223 12.8223 13.0381 13.0381 13.0476 13.0476 13.2585 13.2585 13.2685 13.2685 14.2450 14.2450 14.2563 14.2563 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 0.2217 0.2217 0.1244 0.1244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1311 0.1203 ( 2044 PWs) bands (ev): 1.6054 1.6054 1.6612 1.6612 6.0528 6.0528 6.5862 6.5862 8.1952 8.1952 8.3815 8.3815 8.4013 8.4013 8.7879 8.7879 10.2312 10.2312 10.2418 10.2418 10.3273 10.3273 10.3861 10.3861 10.9877 10.9877 11.0242 11.0242 12.3185 12.3185 12.6394 12.6394 12.8391 12.8391 12.9500 12.9500 13.0304 13.0304 13.1424 13.1424 13.2123 13.2123 13.2804 13.2804 13.9284 13.9284 14.5237 14.5237 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 0.9946 0.9946 0.3339 0.3339 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1311 0.2406 ( 2048 PWs) bands (ev): 1.6458 1.6458 1.6823 1.6823 5.9836 5.9836 6.2655 6.2655 8.4080 8.4080 8.4595 8.4595 8.5577 8.5577 8.8260 8.8260 10.0905 10.0905 10.1233 10.1233 10.2522 10.2522 10.2664 10.2664 11.1173 11.1173 11.1400 11.1400 12.5225 12.5225 12.7503 12.7503 12.8155 12.8155 12.9413 12.9413 13.1469 13.1469 13.2118 13.2118 13.2953 13.2953 13.4716 13.4716 13.5802 13.5802 13.9926 13.9926 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 0.9971 0.9971 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2622 0.0000 ( 2052 PWs) bands (ev): 1.6541 1.6541 1.6693 1.6693 6.2821 6.2821 6.2859 6.2859 8.1966 8.1966 8.2008 8.2008 8.6058 8.6058 8.6334 8.6334 10.5079 10.5079 10.5418 10.5418 10.7787 10.7787 10.7997 10.7997 10.9242 10.9242 10.9594 10.9594 12.1180 12.1180 12.1805 12.1805 12.2540 12.2540 12.3048 12.3048 13.0687 13.0687 13.0853 13.0853 13.1790 13.1790 13.1881 13.1881 14.0971 14.0971 14.1211 14.1211 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 0.0292 0.0292 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2622 0.1203 ( 2048 PWs) bands (ev): 1.6376 1.6376 1.6743 1.6743 6.2283 6.2283 6.6116 6.6116 8.0223 8.0223 8.2277 8.2277 8.3814 8.3814 8.6168 8.6168 10.3575 10.3575 10.3904 10.3904 10.6573 10.6573 10.9329 10.9329 10.9947 10.9947 11.3938 11.3938 11.7105 11.7105 12.0099 12.0099 12.6947 12.6947 12.7704 12.7704 12.9852 12.9852 13.0907 13.0907 13.1483 13.1483 13.1783 13.1783 13.8146 13.8146 14.1495 14.1495 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 0.9332 0.9332 0.0060 0.0060 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2622 0.2406 ( 2050 PWs) bands (ev): 1.6354 1.6354 1.6572 1.6572 6.4919 6.4919 6.8346 6.8346 7.7414 7.7414 8.0691 8.0691 8.3841 8.3841 8.4325 8.4325 10.2410 10.2410 10.2611 10.2611 10.5379 10.5379 10.6011 10.6011 11.4500 11.4500 11.5889 11.5889 12.0081 12.0081 12.2154 12.2154 12.8545 12.8545 12.9118 12.9118 13.0109 13.0109 13.0658 13.0658 13.0962 13.0962 13.1943 13.1943 13.4880 13.4880 13.7305 13.7305 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 0.9997 0.9997 0.6774 0.6774 0.0358 0.0358 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0210 ev ! total energy = -269.69994112 Ry Harris-Foulkes estimate = -269.69994112 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.44907274 Ry hartree contribution = 37.95513097 Ry xc contribution = -132.29131109 Ry ewald contribution = -195.81216154 Ry smearing contrib. (-TS) = -0.00067219 Ry convergence has been achieved in 12 iterations Writing output data file Fe2C.save init_run : 1.51s CPU 1.73s WALL ( 1 calls) electrons : 42.01s CPU 43.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.38s CPU 36.87s WALL ( 12 calls) sum_band : 5.96s CPU 6.07s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.64s CPU 0.65s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 1125 calls) cegterg : 33.92s CPU 34.60s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.28s CPU 2.30s WALL ( 540 calls) addusdens : 0.19s CPU 0.19s WALL ( 12 calls) Called by *egterg: h_psi : 19.51s CPU 20.16s WALL ( 2203 calls) s_psi : 1.77s CPU 1.82s WALL ( 2203 calls) g_psi : 0.03s CPU 0.03s WALL ( 1618 calls) cdiaghg : 10.87s CPU 11.02s WALL ( 2158 calls) cegterg:over : 1.08s CPU 0.92s WALL ( 1618 calls) cegterg:upda : 0.59s CPU 0.63s WALL ( 1618 calls) cegterg:last : 0.25s CPU 0.28s WALL ( 565 calls) cdiaghg:chol : 0.65s CPU 0.62s WALL ( 2158 calls) cdiaghg:inve : 0.30s CPU 0.38s WALL ( 2158 calls) cdiaghg:para : 0.56s CPU 0.63s WALL ( 4316 calls) Called by h_psi: h_psi:vloc : 15.61s CPU 16.18s WALL ( 2203 calls) h_psi:vnl : 3.87s CPU 3.95s WALL ( 2203 calls) add_vuspsi : 1.92s CPU 2.14s WALL ( 2203 calls) General routines calbec : 2.46s CPU 2.34s WALL ( 2743 calls) fft : 0.03s CPU 0.06s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 17.24s CPU 17.85s WALL ( 361332 calls) interpolate : 0.04s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 8.30s CPU 8.42s WALL ( 361819 calls) PWSCF : 45.94s CPU 49.11s WALL This run was terminated on: 16:54:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=