Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:55 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 30 23 6 1077 723 114 Max 32 24 7 1081 750 123 Sum 1093 839 247 38829 26477 4315 bravais-lattice index = 14 lattice parameter (alat) = 5.8449 a.u. unit-cell volume = 627.1858 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 5.844922 celldm(2)= 1.677013 celldm(3)= 1.872939 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 1.677013 0.000000 ) a(3) = ( 0.000000 0.000000 1.872939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.596298 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533920 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8385063 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9364694 ) 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 ) ( 0.8385063 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9364694 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8385063 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9364694 ) 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 ) ( 0.8385063 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9364694 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1334801), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2669601), wk = 0.0089286 k( 4) = ( 0.0000000 0.1490746 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1490746 0.1334801), wk = 0.0357143 k( 6) = ( 0.0000000 0.1490746 -0.2669601), wk = 0.0178571 k( 7) = ( 0.0000000 -0.2981492 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.2981492 0.1334801), wk = 0.0178571 k( 9) = ( 0.0000000 -0.2981492 -0.2669601), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1334801), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2669601), wk = 0.0178571 k( 13) = ( 0.1428571 0.1490746 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1490746 0.1334801), wk = 0.0714286 k( 15) = ( 0.1428571 0.1490746 -0.2669601), wk = 0.0357143 k( 16) = ( 0.1428571 -0.2981492 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.2981492 0.1334801), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2981492 -0.2669601), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1334801), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2669601), wk = 0.0178571 k( 22) = ( 0.2857143 0.1490746 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1490746 0.1334801), wk = 0.0714286 k( 24) = ( 0.2857143 0.1490746 -0.2669601), wk = 0.0357143 k( 25) = ( 0.2857143 -0.2981492 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.2981492 0.1334801), wk = 0.0357143 k( 27) = ( 0.2857143 -0.2981492 -0.2669601), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1334801), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2669601), wk = 0.0178571 k( 31) = ( 0.4285714 0.1490746 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1490746 0.1334801), wk = 0.0714286 k( 33) = ( 0.4285714 0.1490746 -0.2669601), wk = 0.0357143 k( 34) = ( 0.4285714 -0.2981492 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.2981492 0.1334801), wk = 0.0357143 k( 36) = ( 0.4285714 -0.2981492 -0.2669601), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 38829 G-vectors FFT dimensions: ( 30, 50, 54) Smooth grid: 26477 G-vectors FFT dimensions: ( 25, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 200, 62) NL pseudopotentials 0.42 Mb ( 100, 272) Each V/rho on FFT grid 0.05 Mb ( 3000) Each G-vector array 0.01 Mb ( 1080) G-vector shells 0.00 Mb ( 555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 200, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.51 Mb ( 272, 2, 62) Arrays for rho mixing 0.37 Mb ( 3000, 8) Initial potential from superposition of free atoms starting charge 51.99722, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.8 total cpu time spent up to now is 14.0 secs total energy = -301.41968045 Ry Harris-Foulkes estimate = -301.52599224 Ry estimated scf accuracy < 0.19914000 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 3.1 total cpu time spent up to now is 19.7 secs total energy = -301.31369709 Ry Harris-Foulkes estimate = -301.56805974 Ry estimated scf accuracy < 0.73608167 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -301.45139396 Ry Harris-Foulkes estimate = -301.49841513 Ry estimated scf accuracy < 0.19195558 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -301.46949232 Ry Harris-Foulkes estimate = -301.47083680 Ry estimated scf accuracy < 0.00521819 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.3 total cpu time spent up to now is 37.0 secs total energy = -301.47339696 Ry Harris-Foulkes estimate = -301.47388683 Ry estimated scf accuracy < 0.00225072 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 1.8 total cpu time spent up to now is 40.9 secs total energy = -301.47345776 Ry Harris-Foulkes estimate = -301.47353374 Ry estimated scf accuracy < 0.00025384 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 3.6 total cpu time spent up to now is 46.6 secs total energy = -301.47352971 Ry Harris-Foulkes estimate = -301.47354800 Ry estimated scf accuracy < 0.00006153 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.1 total cpu time spent up to now is 50.8 secs total energy = -301.47353873 Ry Harris-Foulkes estimate = -301.47353878 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 6.2 total cpu time spent up to now is 59.6 secs total energy = -301.47353957 Ry Harris-Foulkes estimate = -301.47353975 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 65.1 secs total energy = -301.47353961 Ry Harris-Foulkes estimate = -301.47353962 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 69.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3291 PWs) bands (ev): -1.3778 -1.3778 0.9593 0.9593 2.8736 2.8736 2.9274 2.9274 6.1766 6.1766 6.2085 6.2085 8.2991 8.2991 8.7548 8.7548 9.0545 9.0545 9.8924 9.8924 10.0986 10.0986 10.2024 10.2024 10.4181 10.4181 10.8255 10.8255 11.2912 11.2912 11.4038 11.4038 11.9168 11.9168 12.0481 12.0481 12.0956 12.0956 12.1505 12.1505 12.5303 12.5303 12.6677 12.6677 12.6868 12.6868 12.9618 12.9618 13.0361 13.0361 13.3094 13.3094 13.4480 13.4480 14.0637 14.0637 15.1787 15.1787 15.2737 15.2737 16.4580 16.4580 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1335 ( 3320 PWs) bands (ev): -1.1462 -1.1462 0.4052 0.4052 2.9994 2.9994 3.0844 3.0844 5.7968 5.7968 7.3486 7.3486 7.3623 7.3623 8.9280 8.9280 9.3150 9.3150 9.9896 9.9896 10.2271 10.2271 10.2945 10.2945 10.5790 10.5790 10.7597 10.7597 11.0848 11.0848 11.4191 11.4191 11.7427 11.7427 11.8019 11.8019 11.9759 11.9759 12.0799 12.0799 12.4025 12.4025 12.4842 12.4842 12.5213 12.5213 12.9668 12.9668 13.1804 13.1804 13.2359 13.2359 13.9847 13.9847 14.2105 14.2105 15.0203 15.0203 15.4248 15.4248 16.0548 16.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2670 ( 3336 PWs) bands (ev): -0.4933 -0.4933 -0.4933 -0.4933 3.1374 3.1374 3.1374 3.1374 6.2655 6.2655 6.2655 6.2655 8.7693 8.7693 8.7693 8.7693 9.5948 9.5948 9.5948 9.5948 10.1788 10.1788 10.1788 10.1788 10.7352 10.7352 10.7352 10.7352 11.1658 11.1658 11.1658 11.1658 11.5597 11.5597 11.5597 11.5597 12.0394 12.0394 12.0394 12.0394 12.2359 12.2359 12.2359 12.2359 12.8247 12.8247 12.8247 12.8247 13.1027 13.1027 13.1027 13.1027 14.5712 14.5712 14.5712 14.5712 15.0963 15.0963 15.0963 15.0963 16.0232 16.0232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491-0.0000 ( 3323 PWs) bands (ev): -1.0869 -1.0869 0.6386 0.6386 2.5402 2.5402 2.8138 2.8138 5.9805 5.9805 7.1988 7.1988 7.6319 7.6319 8.8816 8.8816 9.8413 9.8413 9.9327 9.9327 10.0584 10.0584 10.5044 10.5044 10.6591 10.6591 10.8347 10.8347 10.8733 10.8733 11.1725 11.1725 11.8518 11.8518 11.9307 11.9307 12.0118 12.0118 12.0649 12.0649 12.1189 12.1189 12.7619 12.7619 12.7817 12.7817 13.0763 13.0763 13.2254 13.2254 13.4049 13.4049 13.8875 13.8875 14.1339 14.1339 15.4275 15.4275 15.6392 15.6392 15.7816 15.7816 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491 0.1335 ( 3308 PWs) bands (ev): -0.8711 -0.8711 0.3838 0.3838 2.2666 2.2666 2.8230 2.8230 6.3474 6.3474 7.5025 7.5025 7.7825 7.7825 8.7903 8.7903 9.8312 9.8312 9.9906 9.9906 10.0301 10.0301 10.4420 10.4420 10.5858 10.5858 10.8629 10.8629 11.0076 11.0076 11.0359 11.0359 11.6144 11.6144 11.7640 11.7640 12.0216 12.0216 12.0367 12.0367 12.0879 12.0879 12.5544 12.5544 12.8721 12.8721 12.9104 12.9104 13.1327 13.1327 13.2805 13.2805 14.2388 14.2388 14.5138 14.5138 15.0477 15.0477 15.8279 15.8279 16.1185 16.1185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491-0.2670 ( 3314 PWs) bands (ev): -0.2868 -0.2868 -0.2868 -0.2868 2.4416 2.4416 2.4416 2.4416 7.0793 7.0793 7.0793 7.0793 8.5885 8.5885 8.5885 8.5885 9.8428 9.8428 9.8428 9.8428 10.2562 10.2562 10.2562 10.2562 10.4873 10.4873 10.4873 10.4873 11.2798 11.2798 11.2798 11.2798 11.3777 11.3777 11.3777 11.3777 12.0398 12.0398 12.0398 12.0398 12.1596 12.1596 12.1596 12.1596 12.9748 12.9748 12.9748 12.9748 13.0757 13.0757 13.0757 13.0757 14.5475 14.5475 14.5475 14.5475 15.5149 15.5149 15.5149 15.5149 15.9358 15.9358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2981 0.0000 ( 3318 PWs) bands (ev): -0.2884 -0.2884 -0.2884 -0.2884 2.5742 2.5742 2.5742 2.5742 6.3108 6.3108 6.3108 6.3108 9.0431 9.0431 9.0431 9.0431 10.0953 10.0953 10.0953 10.0953 10.2494 10.2494 10.2494 10.2494 10.5295 10.5295 10.5295 10.5295 11.1551 11.1551 11.1551 11.1551 11.4737 11.4737 11.4737 11.4737 12.0125 12.0125 12.0125 12.0125 12.4156 12.4156 12.4156 12.4156 13.1260 13.1260 13.1260 13.1260 13.1869 13.1869 13.1869 13.1869 14.4701 14.4701 14.4701 14.4701 15.3133 15.3133 15.3133 15.3133 16.1979 16.1979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2981 0.1335 ( 3288 PWs) bands (ev): -0.1591 -0.1591 -0.1591 -0.1591 2.1785 2.1785 2.1785 2.1785 6.9496 6.9496 6.9496 6.9496 8.9927 8.9927 8.9927 8.9927 9.7224 9.7224 9.7224 9.7224 10.3046 10.3046 10.3046 10.3046 10.6613 10.6613 10.6613 10.6613 11.1551 11.1551 11.1551 11.1551 11.3827 11.3827 11.3827 11.3827 11.9849 11.9849 11.9849 11.9849 12.3945 12.3945 12.3945 12.3945 12.9527 12.9527 12.9527 12.9527 13.1897 13.1897 13.1897 13.1897 14.6293 14.6293 14.6293 14.6293 15.7077 15.7077 15.7077 15.7077 15.7936 15.7936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2981-0.2670 ( 3300 PWs) bands (ev): 0.0044 0.0044 0.0044 0.0044 1.7975 1.7975 1.7975 1.7975 7.8945 7.8945 7.8945 7.8945 8.5406 8.5406 8.5406 8.5406 9.4165 9.4165 9.4165 9.4165 10.3666 10.3666 10.3666 10.3666 10.8418 10.8418 10.8418 10.8418 11.1495 11.1495 11.1495 11.1495 11.2508 11.2508 11.2508 11.2508 11.9292 11.9292 11.9292 11.9292 12.3867 12.3867 12.3867 12.3867 12.7541 12.7541 12.7541 12.7541 13.2624 13.2624 13.2624 13.2624 14.7029 14.7029 14.7029 14.7029 15.6965 15.6965 15.6965 15.6965 16.3115 16.3116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3301 PWs) bands (ev): -1.0835 -1.0835 1.1829 1.1829 3.0480 3.0480 3.0668 3.0668 6.3807 6.3807 6.4532 6.4532 8.4781 8.4781 8.5562 8.5562 9.1045 9.1045 9.1599 9.1599 9.6175 9.6175 9.9665 9.9665 10.3573 10.3573 10.7490 10.7490 11.1803 11.1803 11.2663 11.2663 11.6765 11.6765 11.7332 11.7332 12.1135 12.1135 12.1233 12.1233 12.1962 12.1962 12.7352 12.7352 12.9711 12.9711 13.0261 13.0261 13.2251 13.2251 13.2363 13.2363 13.4338 13.4338 14.1466 14.1466 15.1408 15.1408 15.4642 15.4642 15.6456 15.6456 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1335 ( 3302 PWs) bands (ev): -0.8564 -0.8564 0.6545 0.6545 3.1166 3.1166 3.2335 3.2335 6.0559 6.0559 7.5652 7.5652 7.5994 7.5994 8.6774 8.6774 9.2879 9.2879 9.3282 9.3282 9.4687 9.4687 10.3112 10.3112 10.4258 10.4258 10.5777 10.5777 11.0496 11.0496 11.2285 11.2285 11.2601 11.2601 11.7183 11.7183 12.0070 12.0070 12.1575 12.1575 12.3357 12.3357 12.7200 12.7200 12.8229 12.8229 13.0059 13.0059 13.0623 13.0623 13.3124 13.3124 13.7416 13.7416 14.2838 14.2838 14.9936 14.9936 15.3444 15.3444 15.7303 15.7303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2670 ( 3322 PWs) bands (ev): -0.2175 -0.2175 -0.2175 -0.2175 3.2518 3.2518 3.2533 3.2533 6.5448 6.5448 6.5485 6.5485 8.7882 8.7882 8.7898 8.7898 9.3765 9.3765 9.3780 9.3780 9.5665 9.5665 9.5699 9.5699 10.5805 10.5805 10.5907 10.5907 10.9799 10.9799 11.0037 11.0037 11.2573 11.2573 11.2689 11.2689 12.2353 12.2353 12.2709 12.2709 12.4654 12.4654 12.4774 12.4774 12.7670 12.7670 12.7804 12.7804 13.1470 13.1470 13.1556 13.1556 14.4287 14.4287 14.4593 14.4593 14.7496 14.7496 14.7520 14.7520 16.4467 16.4467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1491-0.0000 ( 3316 PWs) bands (ev): -0.7989 -0.7989 0.8746 0.8746 2.7071 2.7071 2.9942 2.9942 6.2373 6.2373 7.3089 7.3089 7.7444 7.7444 8.8024 8.8024 9.4213 9.4213 9.5599 9.5599 9.8041 9.8041 10.0074 10.0074 10.3473 10.3473 10.7022 10.7022 10.9637 10.9637 11.0232 11.0232 11.7120 11.7120 11.7730 11.7730 11.9493 11.9493 12.0650 12.0650 12.1901 12.1901 12.7118 12.7118 12.7960 12.7960 13.0965 13.0965 13.3536 13.3536 13.4025 13.4025 13.6352 13.6352 14.2210 14.2210 15.2188 15.2188 15.7376 15.7376 15.8516 15.8516 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 0.9999 0.9999 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1491 0.1335 ( 3312 PWs) bands (ev): -0.5879 -0.5879 0.6294 0.6294 2.4675 2.4675 2.9809 2.9809 6.5816 6.5816 7.6022 7.6022 7.8363 7.8363 8.8210 8.8210 9.3255 9.3255 9.4857 9.4857 9.7779 9.7779 10.1141 10.1141 10.3882 10.3882 10.6214 10.6214 10.7253 10.7253 11.1035 11.1035 11.6548 11.6548 11.7378 11.7378 11.9216 11.9216 12.0061 12.0061 12.2028 12.2028 12.7119 12.7119 12.7997 12.7997 12.9534 12.9534 13.1809 13.1809 13.2971 13.2971 14.0661 14.0661 14.3462 14.3462 15.0583 15.0583 15.3652 15.3652 15.8572 15.8572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1491-0.2670 ( 3312 PWs) bands (ev): -0.0185 -0.0185 -0.0185 -0.0185 2.6271 2.6271 2.6277 2.6277 7.2204 7.2204 7.2219 7.2219 8.7082 8.7082 8.7084 8.7084 9.1237 9.1237 9.1260 9.1260 10.0642 10.0642 10.0643 10.0643 10.5150 10.5150 10.5165 10.5165 10.7628 10.7628 10.7671 10.7671 11.6328 11.6328 11.6343 11.6343 11.8998 11.8998 11.9164 11.9164 12.4395 12.4395 12.4588 12.4588 12.9202 12.9202 12.9343 12.9343 13.1146 13.1146 13.1151 13.1151 14.4856 14.4856 14.5062 14.5062 14.9104 14.9104 14.9145 14.9145 15.9544 15.9561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2981 0.0000 ( 3316 PWs) bands (ev): -0.0212 -0.0212 -0.0206 -0.0206 2.7472 2.7472 2.7528 2.7528 6.5483 6.5483 6.5529 6.5529 8.9624 8.9624 8.9638 8.9638 9.3978 9.3978 9.4113 9.4113 10.0453 10.0453 10.0475 10.0475 10.5297 10.5297 10.5338 10.5338 10.8272 10.8272 10.8336 10.8336 11.6844 11.6844 11.7077 11.7077 11.8487 11.8487 11.8684 11.8684 12.4021 12.4021 12.4250 12.4250 13.0783 13.0783 13.1144 13.1144 13.3039 13.3039 13.3137 13.3137 14.3242 14.3242 14.3338 14.3338 14.8811 14.8811 14.9020 14.9020 16.4994 16.5017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2981 0.1335 ( 3300 PWs) bands (ev): 0.1031 0.1031 0.1034 0.1034 2.3838 2.3838 2.3871 2.3871 7.1123 7.1123 7.1132 7.1132 8.8264 8.8264 8.8290 8.8290 9.3678 9.3678 9.3797 9.3797 9.9652 9.9652 9.9675 9.9675 10.5619 10.5619 10.5620 10.5620 10.8652 10.8652 10.8690 10.8690 11.6694 11.6694 11.6899 11.6899 11.8452 11.8452 11.8781 11.8781 12.3577 12.3577 12.3878 12.3878 12.9876 12.9876 13.0174 13.0174 13.2084 13.2084 13.2162 13.2162 14.6218 14.6218 14.6284 14.6284 14.9353 14.9353 14.9535 14.9535 15.7747 15.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2981-0.2670 ( 3284 PWs) bands (ev): 0.2592 0.2592 0.2592 0.2592 2.0294 2.0294 2.0294 2.0294 8.0145 8.0145 8.0145 8.0145 8.2724 8.2724 8.2724 8.2724 9.3834 9.3834 9.3834 9.3834 9.8286 9.8286 9.8286 9.8286 10.6496 10.6496 10.6496 10.6496 10.9744 10.9744 10.9744 10.9744 11.5909 11.5909 11.5909 11.5909 11.8953 11.8953 11.8953 11.8953 12.3167 12.3167 12.3167 12.3167 12.8014 12.8014 12.8014 12.8014 13.3082 13.3082 13.3082 13.3082 14.7924 14.7924 14.7924 14.7924 14.9797 14.9797 14.9797 14.9797 15.5011 15.5011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3303 PWs) bands (ev): -0.2225 -0.2225 1.8165 1.8165 3.3142 3.3142 3.3661 3.3661 6.7466 6.7466 6.9267 6.9267 7.5624 7.5624 8.0988 8.0988 8.4069 8.4069 8.8152 8.8152 9.7452 9.7452 9.9625 9.9625 10.0003 10.0003 10.5194 10.5194 10.6529 10.6529 10.7951 10.7951 11.2415 11.2415 11.4704 11.4704 11.9757 11.9757 12.1343 12.1343 12.4294 12.4294 12.7001 12.7001 12.8018 12.8018 12.9792 12.9792 13.3042 13.3042 13.4019 13.4019 13.6225 13.6225 14.2998 14.2998 14.7263 14.7263 15.0052 15.0052 15.1260 15.1260 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1335 ( 3305 PWs) bands (ev): -0.0099 -0.0099 1.3671 1.3671 3.3545 3.3545 3.4367 3.4367 6.7516 6.7516 7.2200 7.2200 7.8515 7.8515 7.9300 7.9300 8.2466 8.2466 8.8625 8.8625 9.5609 9.5609 9.8118 9.8118 10.2612 10.2612 10.3964 10.3964 10.6967 10.6967 10.8268 10.8268 11.0493 11.0493 11.5084 11.5084 11.8976 11.8976 12.3794 12.3794 12.4535 12.4535 12.5790 12.5790 12.8607 12.8607 13.0074 13.0074 13.2829 13.2829 13.4210 13.4210 13.5672 13.5672 14.3674 14.3674 14.4471 14.4471 15.0819 15.0819 15.5465 15.5465 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 0.9998 0.9998 0.0973 0.0973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2670 ( 3308 PWs) bands (ev): 0.5820 0.5820 0.5823 0.5823 3.4315 3.4315 3.4344 3.4344 7.3177 7.3177 7.3208 7.3208 7.4388 7.4388 7.4456 7.4456 8.9143 8.9143 8.9188 8.9188 9.5943 9.5943 9.6015 9.6015 10.3244 10.3244 10.3365 10.3365 10.7192 10.7192 10.7318 10.7318 11.0566 11.0566 11.0656 11.0656 12.2961 12.2961 12.3480 12.3480 12.5194 12.5194 12.5399 12.5399 12.8836 12.8836 12.9386 12.9386 13.2247 13.2247 13.2576 13.2576 13.9983 13.9983 14.0202 14.0202 14.7389 14.7389 14.7475 14.7475 15.6802 15.6822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491-0.0000 ( 3294 PWs) bands (ev): 0.0412 0.0412 1.5460 1.5460 3.0928 3.0928 3.3029 3.3029 6.9556 6.9556 7.3264 7.3264 7.3289 7.3289 7.5867 7.5867 8.9461 8.9461 9.0643 9.0643 9.7419 9.7419 9.8550 9.8550 10.0380 10.0380 10.1220 10.1220 10.6463 10.6463 10.6556 10.6556 11.4170 11.4170 11.4437 11.4437 11.9043 11.9043 12.3015 12.3015 12.4439 12.4439 12.4874 12.4874 12.7198 12.7198 13.1088 13.1088 13.4529 13.4529 13.5261 13.5261 13.7128 13.7128 14.3123 14.3123 14.5593 14.5593 15.1398 15.1398 15.3057 15.3057 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 0.9979 0.9979 0.6881 0.6881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491 0.1335 ( 3301 PWs) bands (ev): 0.2366 0.2366 1.3322 1.3322 2.9414 2.9414 3.2703 3.2703 7.0255 7.0255 7.0794 7.0794 7.6428 7.6428 7.9347 7.9347 8.7050 8.7050 9.1219 9.1219 9.6193 9.6193 9.9012 9.9012 10.0854 10.0854 10.3145 10.3145 10.5439 10.5439 10.7162 10.7162 11.3056 11.3056 11.6676 11.6676 11.7668 11.7668 12.2286 12.2286 12.4997 12.4997 12.6472 12.6472 12.7432 12.7432 13.0075 13.0075 13.3048 13.3048 13.4603 13.4603 13.8122 13.8122 14.3788 14.3788 14.4807 14.4807 15.0860 15.0860 15.3826 15.3826 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1491-0.2670 ( 3322 PWs) bands (ev): 0.7569 0.7569 0.7572 0.7572 3.0405 3.0405 3.0421 3.0421 7.0225 7.0225 7.0240 7.0240 7.9650 7.9650 7.9677 7.9677 9.0099 9.0099 9.0150 9.0150 9.5517 9.5517 9.5525 9.5525 10.4541 10.4541 10.4576 10.4576 10.5435 10.5435 10.5538 10.5538 11.3934 11.3934 11.3963 11.3963 12.0482 12.0482 12.0694 12.0694 12.6129 12.6129 12.6244 12.6244 12.9246 12.9246 12.9431 12.9431 13.2211 13.2211 13.2359 13.2359 14.0735 14.0735 14.0852 14.0852 14.7544 14.7544 14.7767 14.7767 15.4859 15.4859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2981 0.0000 ( 3312 PWs) bands (ev): 0.7509 0.7509 0.7527 0.7527 3.1190 3.1190 3.1299 3.1299 6.9763 6.9763 6.9830 6.9830 8.0759 8.0759 8.0913 8.0913 8.4268 8.4268 8.4273 8.4273 9.8442 9.8442 9.8500 9.8500 10.2859 10.2859 10.2885 10.2885 10.6466 10.6466 10.6582 10.6582 11.4274 11.4274 11.4281 11.4281 11.9428 11.9428 11.9467 11.9467 12.5414 12.5414 12.5641 12.5641 12.9766 12.9766 12.9860 12.9860 13.5871 13.5871 13.5974 13.5974 13.9566 13.9566 13.9640 13.9640 15.0795 15.0795 15.0796 15.0796 15.4109 15.4113 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 0.0244 0.0244 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2981 0.1335 ( 3286 PWs) bands (ev): 0.8595 0.8595 0.8607 0.8607 2.8712 2.8712 2.8779 2.8779 6.9854 6.9854 6.9878 6.9878 8.1108 8.1108 8.1120 8.1120 8.6811 8.6811 8.6974 8.6974 9.8771 9.8771 9.8805 9.8805 10.2768 10.2768 10.2872 10.2872 10.6310 10.6310 10.6375 10.6375 11.5133 11.5133 11.5285 11.5285 11.9065 11.9065 11.9132 11.9132 12.5205 12.5205 12.5360 12.5360 13.0402 13.0402 13.0418 13.0418 13.3186 13.3186 13.3283 13.3283 14.1635 14.1635 14.1688 14.1688 14.7630 14.7630 14.7636 14.7636 15.7715 15.7744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2981-0.2670 ( 3308 PWs) bands (ev): 0.9931 0.9931 0.9931 0.9931 2.6121 2.6121 2.6121 2.6121 7.0533 7.0533 7.0533 7.0533 7.9136 7.9136 7.9136 7.9136 9.3019 9.3019 9.3019 9.3019 9.7344 9.7344 9.7344 9.7344 10.1801 10.1801 10.1801 10.1801 10.7057 10.7057 10.7057 10.7057 11.7115 11.7115 11.7115 11.7115 11.8071 11.8071 11.8071 11.8071 12.4731 12.4731 12.4731 12.4731 13.0068 13.0068 13.0068 13.0068 13.3143 13.3143 13.3143 13.3143 14.1089 14.1089 14.1089 14.1089 14.8187 14.8187 14.8187 14.8187 15.4232 15.4232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3308 PWs) bands (ev): 1.1202 1.1202 2.6524 2.6524 2.6949 2.6949 3.3359 3.3359 6.8748 6.8748 6.9070 6.9070 7.0663 7.0663 8.0003 8.0003 8.1942 8.1942 8.6859 8.6859 9.1419 9.1419 10.0544 10.0544 10.0750 10.0750 10.3850 10.3850 10.4388 10.4388 10.4611 10.4611 11.3564 11.3564 11.4024 11.4024 11.7221 11.7221 11.8459 11.8459 12.6745 12.6745 12.7075 12.7075 12.7569 12.7569 12.8750 12.8750 13.3291 13.3291 13.4726 13.4726 13.5034 13.5034 13.8641 13.8641 14.4495 14.4495 14.6450 14.6450 15.5096 15.5096 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 0.9912 0.9912 0.9213 0.9213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1335 ( 3311 PWs) bands (ev): 1.3013 1.3013 2.3860 2.3860 2.7724 2.7724 3.2502 3.2502 6.4183 6.4183 6.6839 6.6839 7.5158 7.5158 8.2669 8.2669 8.3004 8.3004 8.9572 8.9572 9.4593 9.4593 9.6865 9.6865 10.1981 10.1981 10.2090 10.2090 10.3706 10.3706 10.5419 10.5419 11.0046 11.0046 11.1611 11.1611 11.9100 11.9100 12.1976 12.1976 12.5063 12.5063 12.5702 12.5702 12.8854 12.8854 12.9617 12.9617 13.3562 13.3562 13.4672 13.4672 13.4921 13.4921 13.7472 13.7472 14.4328 14.4328 14.6321 14.6321 15.7030 15.7031 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 0.9941 0.9941 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2670 ( 3294 PWs) bands (ev): 1.7903 1.7903 1.7914 1.7914 3.0196 3.0196 3.0223 3.0223 6.3342 6.3342 6.3365 6.3365 8.0384 8.0384 8.0406 8.0406 8.8597 8.8597 8.8766 8.8766 9.7700 9.7700 9.7865 9.7865 10.0136 10.0136 10.0157 10.0157 10.3731 10.3731 10.3796 10.3796 10.9150 10.9150 10.9167 10.9167 12.1869 12.1869 12.2038 12.2038 12.5323 12.5323 12.5394 12.5394 12.9554 12.9554 12.9795 12.9795 13.3890 13.3890 13.4086 13.4086 13.5939 13.5939 13.6049 13.6049 14.5990 14.5990 14.6021 14.6021 15.5208 15.5232 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 0.9999 0.9999 0.0149 0.0149 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1491-0.0000 ( 3296 PWs) bands (ev): 1.3387 1.3387 2.4919 2.4919 2.7599 2.7599 3.1986 3.1986 6.8119 6.8119 6.8356 6.8356 7.0331 7.0331 7.6978 7.6978 8.2177 8.2177 9.0189 9.0189 9.2924 9.2924 9.5972 9.5972 10.0377 10.0377 10.2932 10.2932 10.3665 10.3665 10.5716 10.5716 11.2813 11.2813 11.5319 11.5319 11.6394 11.6394 11.8957 11.8957 12.7267 12.7267 12.8414 12.8414 12.9189 12.9189 13.0676 13.0676 13.3982 13.3982 13.5402 13.5402 13.5665 13.5665 13.7440 13.7440 14.5703 14.5703 14.8010 14.8010 15.1341 15.1341 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 0.4385 0.4385 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1491 0.1335 ( 3294 PWs) bands (ev): 1.4998 1.4998 2.3374 2.3374 2.8343 2.8343 3.1169 3.1169 6.3058 6.3058 6.5342 6.5342 7.2583 7.2583 7.7218 7.7218 8.4851 8.4851 9.2635 9.2635 9.4892 9.4892 9.8928 9.8928 10.0591 10.0591 10.2873 10.2873 10.3317 10.3317 10.4488 10.4488 11.1330 11.1330 11.4314 11.4314 11.8056 11.8056 12.0808 12.0808 12.6781 12.6781 12.7750 12.7750 12.9208 12.9208 13.0320 13.0320 13.3937 13.3937 13.4954 13.4954 13.5785 13.5785 13.6764 13.6764 14.5861 14.5861 14.8815 14.8815 15.5354 15.5354 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 0.9548 0.9548 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1491-0.2670 ( 3312 PWs) bands (ev): 1.9128 1.9128 1.9137 1.9137 2.9806 2.9806 2.9826 2.9826 6.1814 6.1814 6.1834 6.1834 7.3968 7.3968 7.3974 7.3974 9.2917 9.2917 9.3019 9.3019 9.7616 9.7616 9.7647 9.7647 10.1813 10.1813 10.1924 10.1924 10.3089 10.3089 10.3097 10.3097 11.2580 11.2580 11.2582 11.2582 12.0886 12.0886 12.0990 12.0990 12.6703 12.6703 12.6708 12.6708 12.9354 12.9354 12.9543 12.9543 13.4122 13.4122 13.4189 13.4189 13.6124 13.6124 13.6159 13.6159 14.8651 14.8651 14.8754 14.8754 15.8116 15.8155 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 0.9999 0.9999 0.9998 0.9998 0.0039 0.0039 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2981-0.0000 ( 3286 PWs) bands (ev): 1.9013 1.9013 1.9061 1.9061 2.9807 2.9807 2.9914 2.9914 6.6666 6.6666 6.6737 6.6737 7.3698 7.3698 7.3706 7.3706 8.5860 8.5860 8.6037 8.6037 9.4257 9.4257 9.4408 9.4408 10.1172 10.1172 10.1197 10.1197 10.3924 10.3924 10.3952 10.3952 11.4416 11.4416 11.4428 11.4428 11.7687 11.7687 11.7771 11.7771 12.9330 12.9330 12.9445 12.9445 13.1255 13.1255 13.1356 13.1356 13.5268 13.5268 13.5512 13.5512 13.6546 13.6546 13.6746 13.6746 14.8828 14.8828 14.8867 14.8867 14.9977 15.0018 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 0.6765 0.6765 0.2590 0.2590 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2981 0.1335 ( 3318 PWs) bands (ev): 1.9770 1.9770 1.9805 1.9805 2.9494 2.9494 2.9570 2.9570 6.3570 6.3570 6.3627 6.3627 7.0909 7.0909 7.0926 7.0926 9.0948 9.0948 9.1094 9.1094 9.6649 9.6649 9.6730 9.6730 10.1368 10.1368 10.1413 10.1413 10.3667 10.3667 10.3705 10.3705 11.5496 11.5496 11.5531 11.5531 11.8176 11.8176 11.8217 11.8217 12.8870 12.8870 12.8926 12.8926 13.0492 13.0492 13.0599 13.0599 13.4413 13.4413 13.4572 13.4572 13.6436 13.6436 13.6570 13.6570 14.9612 14.9612 14.9637 14.9637 15.5401 15.5409 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 0.9991 0.9991 0.9972 0.9972 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2981-0.2670 ( 3300 PWs) bands (ev): 2.0669 2.0669 2.0669 2.0669 2.9051 2.9051 2.9051 2.9051 6.1472 6.1472 6.1472 6.1472 6.8462 6.8462 6.8462 6.8462 9.6016 9.6016 9.6016 9.6016 9.7947 9.7947 9.7947 9.7947 10.1237 10.1237 10.1237 10.1237 10.3571 10.3571 10.3571 10.3571 11.7663 11.7663 11.7663 11.7663 11.8265 11.8265 11.8265 11.8265 12.8121 12.8121 12.8121 12.8121 12.9434 12.9434 12.9434 12.9434 13.4486 13.4486 13.4486 13.4486 13.5895 13.5895 13.5895 13.5895 15.3814 15.3814 15.3814 15.3814 15.8368 15.8368 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 0.9985 0.9985 0.9985 0.9985 0.0204 0.0204 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5369 ev ! total energy = -301.47353961 Ry Harris-Foulkes estimate = -301.47353961 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 26.90306398 Ry hartree contribution = 43.73259011 Ry xc contribution = -141.48027064 Ry ewald contribution = -230.62863242 Ry smearing contrib. (-TS) = -0.00029063 Ry convergence has been achieved in 11 iterations Writing output data file FeP.save init_run : 2.30s CPU 2.38s WALL ( 1 calls) electrons : 63.73s CPU 64.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.49s CPU 54.35s WALL ( 12 calls) sum_band : 9.12s CPU 9.27s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 1.13s CPU 1.15s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 900 calls) cegterg : 50.15s CPU 50.84s WALL ( 432 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.75s WALL ( 432 calls) addusdens : 0.36s CPU 0.37s WALL ( 12 calls) Called by *egterg: h_psi : 30.22s CPU 30.82s WALL ( 1808 calls) s_psi : 4.82s CPU 4.80s WALL ( 1808 calls) g_psi : 0.06s CPU 0.06s WALL ( 1340 calls) cdiaghg : 12.73s CPU 12.81s WALL ( 1736 calls) cegterg:over : 1.58s CPU 1.63s WALL ( 1340 calls) cegterg:upda : 1.19s CPU 1.15s WALL ( 1340 calls) cegterg:last : 0.55s CPU 0.52s WALL ( 473 calls) cdiaghg:chol : 0.74s CPU 0.76s WALL ( 1736 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 1736 calls) cdiaghg:para : 0.74s CPU 0.82s WALL ( 3472 calls) Called by h_psi: h_psi:vloc : 21.45s CPU 22.12s WALL ( 1808 calls) h_psi:vnl : 8.68s CPU 8.61s WALL ( 1808 calls) add_vuspsi : 4.81s CPU 4.89s WALL ( 1808 calls) General routines calbec : 4.95s CPU 4.85s WALL ( 2240 calls) fft : 0.06s CPU 0.06s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 23.65s CPU 24.47s WALL ( 377304 calls) interpolate : 0.03s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 9.59s CPU 9.73s WALL ( 377766 calls) PWSCF : 1m 9.34s CPU 1m12.17s WALL This run was terminated on: 18:16: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=