Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:14: 1 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 6 1000 674 112 Max 29 23 7 1005 686 119 Sum 923 707 219 32083 21745 3675 bravais-lattice index = 14 lattice parameter (alat) = 5.1457 a.u. unit-cell volume = 516.9216 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.145724 celldm(2)= 1.826258 celldm(3)= 2.077415 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 1.826258 0.000000 ) a(3) = ( 0.000000 0.000000 2.077415 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.547568 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481368 ) PseudoPot. # 1 for Fe read from file: /home/autes/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: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 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) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1203419), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2406838), wk = 0.0062500 k( 4) = ( 0.0000000 0.1095136 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1095136 0.1203419), wk = 0.0125000 k( 6) = ( 0.0000000 0.1095136 -0.2406838), wk = 0.0125000 k( 7) = ( 0.0000000 0.2190271 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2190271 0.1203419), wk = 0.0125000 k( 9) = ( 0.0000000 0.2190271 -0.2406838), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1203419), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2406838), wk = 0.0125000 k( 13) = ( 0.1250000 0.1095136 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1095136 0.1203419), wk = 0.0250000 k( 15) = ( 0.1250000 0.1095136 -0.2406838), wk = 0.0250000 k( 16) = ( 0.1250000 0.2190271 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2190271 0.1203419), wk = 0.0250000 k( 18) = ( 0.1250000 0.2190271 -0.2406838), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1203419), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2406838), wk = 0.0125000 k( 22) = ( 0.2500000 0.1095136 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1095136 0.1203419), wk = 0.0250000 k( 24) = ( 0.2500000 0.1095136 -0.2406838), wk = 0.0250000 k( 25) = ( 0.2500000 0.2190271 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2190271 0.1203419), wk = 0.0250000 k( 27) = ( 0.2500000 0.2190271 -0.2406838), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1203419), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2406838), wk = 0.0125000 k( 31) = ( 0.3750000 0.1095136 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1095136 0.1203419), wk = 0.0250000 k( 33) = ( 0.3750000 0.1095136 -0.2406838), wk = 0.0250000 k( 34) = ( 0.3750000 0.2190271 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2190271 0.1203419), wk = 0.0250000 k( 36) = ( 0.3750000 0.2190271 -0.2406838), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1203419), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2406838), wk = 0.0062500 k( 40) = ( -0.5000000 0.1095136 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1095136 0.1203419), wk = 0.0125000 k( 42) = ( -0.5000000 0.1095136 -0.2406838), wk = 0.0125000 k( 43) = ( -0.5000000 0.2190271 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2190271 0.1203419), wk = 0.0125000 k( 45) = ( -0.5000000 0.2190271 -0.2406838), wk = 0.0125000 k( 46) = ( 0.0000000 0.1095136 -0.1203419), wk = 0.0125000 k( 47) = ( 0.0000000 0.2190271 -0.1203419), wk = 0.0125000 k( 48) = ( -0.1250000 0.1095136 -0.1203419), wk = 0.0250000 k( 49) = ( -0.1250000 0.2190271 -0.1203419), wk = 0.0250000 k( 50) = ( -0.2500000 0.1095136 -0.1203419), wk = 0.0250000 k( 51) = ( -0.2500000 0.2190271 -0.1203419), wk = 0.0250000 k( 52) = ( -0.3750000 0.1095136 -0.1203419), wk = 0.0250000 k( 53) = ( -0.3750000 0.2190271 -0.1203419), wk = 0.0250000 k( 54) = ( 0.5000000 0.1095136 -0.1203419), wk = 0.0125000 k( 55) = ( 0.5000000 0.2190271 -0.1203419), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0125000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0125000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 32083 G-vectors FFT dimensions: ( 25, 48, 54) Smooth grid: 21745 G-vectors FFT dimensions: ( 24, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 180, 44) NL pseudopotentials 0.17 Mb ( 90, 124) Each V/rho on FFT grid 0.04 Mb ( 2400) Each G-vector array 0.01 Mb ( 1005) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 180, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.29 Mb ( 2400, 8) Initial potential from superposition of free atoms starting charge 35.99829, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.2 secs total energy = -178.90217953 Ry Harris-Foulkes estimate = -178.96202425 Ry estimated scf accuracy < 0.22130227 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 1.1 total cpu time spent up to now is 19.1 secs total energy = -178.88597693 Ry Harris-Foulkes estimate = -178.91479864 Ry estimated scf accuracy < 0.08831441 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.8 secs total energy = -178.88710234 Ry Harris-Foulkes estimate = -178.90432240 Ry estimated scf accuracy < 0.07434883 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.9 total cpu time spent up to now is 27.9 secs total energy = -178.89442895 Ry Harris-Foulkes estimate = -178.89568215 Ry estimated scf accuracy < 0.00346705 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 5.6 total cpu time spent up to now is 35.7 secs total energy = -178.89575094 Ry Harris-Foulkes estimate = -178.89576935 Ry estimated scf accuracy < 0.00010456 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.7 total cpu time spent up to now is 40.9 secs total energy = -178.89576260 Ry Harris-Foulkes estimate = -178.89577544 Ry estimated scf accuracy < 0.00009505 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.1 total cpu time spent up to now is 44.8 secs total energy = -178.89576085 Ry Harris-Foulkes estimate = -178.89577163 Ry estimated scf accuracy < 0.00004477 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.9 total cpu time spent up to now is 49.0 secs total energy = -178.89576470 Ry Harris-Foulkes estimate = -178.89576575 Ry estimated scf accuracy < 0.00000706 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.4 total cpu time spent up to now is 53.4 secs total energy = -178.89576539 Ry Harris-Foulkes estimate = -178.89576563 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.1 total cpu time spent up to now is 59.1 secs total energy = -178.89576559 Ry Harris-Foulkes estimate = -178.89576568 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 63.4 secs total energy = -178.89576564 Ry Harris-Foulkes estimate = -178.89576564 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 69.6 secs total energy = -178.89576565 Ry Harris-Foulkes estimate = -178.89576565 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 1.3 total cpu time spent up to now is 73.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2737 PWs) bands (ev): -3.1019 -3.1019 -0.4220 -0.4220 1.2354 1.2354 1.8520 1.8520 5.0486 5.0486 6.0932 6.0932 7.3288 7.3288 7.3803 7.3803 8.2335 8.2335 8.5034 8.5034 9.7029 9.7029 10.1150 10.1150 10.3882 10.3882 10.4473 10.4473 10.9390 10.9390 11.2398 11.2398 11.4423 11.4423 11.5996 11.5996 13.8338 13.8338 14.1458 14.1458 16.1654 16.1654 16.3045 16.3045 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 k = 0.0000 0.0000 0.1203 ( 2735 PWs) bands (ev): -2.8529 -2.8529 -1.1226 -1.1226 1.6798 1.6798 1.9344 1.9344 4.9187 4.9187 6.1329 6.1329 6.5410 6.5410 7.9290 7.9290 8.0886 8.0886 9.7562 9.7562 9.8489 9.8489 10.0090 10.0090 10.4019 10.4019 10.4454 10.4454 10.9091 10.9091 11.2039 11.2039 11.4254 11.4254 11.5237 11.5237 13.9224 13.9224 14.4738 14.4738 14.6897 14.6897 15.8448 15.8448 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 k = 0.0000 0.0000-0.2407 ( 2736 PWs) bands (ev): -2.1419 -2.1419 -2.1419 -2.1419 2.0128 2.0128 2.0128 2.0128 5.0617 5.0617 5.0617 5.0617 7.6362 7.6362 7.6362 7.6362 8.9979 8.9979 8.9979 8.9979 10.1161 10.1161 10.1161 10.1161 10.4345 10.4345 10.4345 10.4345 11.1669 11.1669 11.1669 11.1669 11.4311 11.4311 11.4311 11.4311 14.3038 14.3038 14.3038 14.3038 15.0954 15.0954 15.0955 15.0955 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 k = 0.0000 0.1095-0.0000 ( 2732 PWs) bands (ev): -2.8923 -2.8923 -0.6404 -0.6404 1.2925 1.2925 1.4375 1.4375 5.4174 5.4174 5.8086 5.8086 6.1859 6.1859 8.6017 8.6017 8.7966 8.7966 8.9480 8.9480 9.7807 9.7807 10.1381 10.1381 10.3617 10.3617 10.4084 10.4084 10.9372 10.9372 11.1407 11.1407 11.4311 11.4311 11.5730 11.5730 13.9038 13.9038 14.4958 14.4958 16.2390 16.2390 16.2861 16.2861 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 k = 0.0000 0.1095 0.1203 ( 2737 PWs) bands (ev): -2.6501 -2.6501 -1.0810 -1.0810 0.9996 0.9996 1.7498 1.7498 5.1057 5.1057 6.2737 6.2737 6.8840 6.8840 7.8853 7.8853 8.7149 8.7149 9.4688 9.4688 9.9824 9.9824 10.1022 10.1022 10.3597 10.3597 10.4030 10.4030 10.8993 10.8993 11.1184 11.1184 11.4275 11.4275 11.5373 11.5373 14.1852 14.1852 14.7458 14.7458 14.7868 14.7868 15.3431 15.3431 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 k = 0.0000 0.1095-0.2407 ( 2736 PWs) bands (ev): -1.9707 -1.9707 -1.9707 -1.9707 1.3499 1.3499 1.3499 1.3499 5.6830 5.6830 5.6830 5.6830 7.8782 7.8782 7.8782 7.8782 8.9325 8.9325 8.9325 8.9325 10.1115 10.1115 10.1115 10.1115 10.3781 10.3781 10.3781 10.3781 10.9476 10.9476 10.9476 10.9476 11.4640 11.4640 11.4640 11.4640 13.9776 13.9776 13.9776 13.9776 15.4857 15.4857 15.4857 15.4857 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 k = 0.0000 0.2190-0.0000 ( 2724 PWs) bands (ev): -2.2893 -2.2893 -1.4095 -1.4095 1.2848 1.2848 1.3590 1.3590 4.7819 4.7819 4.8390 4.8390 8.0505 8.0505 8.8574 8.8574 9.0805 9.0805 9.3826 9.3826 10.1468 10.1468 10.3184 10.3184 10.3453 10.3453 10.4610 10.4610 10.7108 10.7108 10.9378 10.9378 11.4483 11.4483 11.5093 11.5093 14.5688 14.5688 15.3912 15.3912 15.6190 15.6190 15.9997 16.0013 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 k = 0.0000 0.2190 0.1203 ( 2729 PWs) bands (ev): -2.0792 -2.0792 -1.3506 -1.3506 0.5786 0.5786 1.0855 1.0855 5.2644 5.2644 5.9395 5.9395 7.8001 7.8001 8.8761 8.8761 9.0039 9.0039 9.3945 9.3945 10.0311 10.0311 10.2873 10.2873 10.3044 10.3044 10.3716 10.3716 10.6528 10.6528 10.8002 10.8002 11.4684 11.4684 11.5205 11.5205 14.1459 14.1459 14.5143 14.5143 15.6149 15.6149 16.0655 16.0655 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 k = 0.0000 0.2190-0.2407 ( 2736 PWs) bands (ev): -1.5789 -1.5789 -1.5789 -1.5789 0.4110 0.4110 0.4110 0.4110 6.4764 6.4764 6.4764 6.4764 7.9413 7.9413 7.9413 7.9413 9.1984 9.1984 9.1984 9.1984 10.1642 10.1642 10.1642 10.1642 10.2981 10.2981 10.2981 10.2981 10.6840 10.6840 10.6840 10.6840 11.5095 11.5095 11.5095 11.5095 13.6287 13.6287 13.6287 13.6287 16.1942 16.1942 16.1942 16.1942 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 k = 0.1250-0.0000-0.0000 ( 2735 PWs) bands (ev): -2.8149 -2.8149 -0.1708 -0.1708 1.4767 1.4767 2.0670 2.0670 5.3508 5.3508 6.3430 6.3430 7.3295 7.3295 7.6388 7.6388 8.3106 8.3106 8.6189 8.6189 9.3923 9.3923 10.0547 10.0547 10.3436 10.3436 10.3569 10.3569 10.9281 10.9281 11.1394 11.1394 11.1652 11.1652 11.4552 11.4552 12.7152 12.7152 13.8249 13.8249 14.4462 14.4462 15.8218 15.8218 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 k = 0.1250-0.0000 0.1203 ( 2737 PWs) bands (ev): -2.5678 -2.5678 -0.8567 -0.8567 1.9046 1.9046 2.1479 2.1479 5.1774 5.1774 6.3716 6.3716 6.8102 6.8102 7.9193 7.9193 8.2467 8.2467 9.4795 9.4795 9.5823 9.5823 9.9679 9.9679 10.3552 10.3552 10.6452 10.6452 10.7983 10.7983 10.9453 10.9453 11.2496 11.2496 11.5172 11.5172 13.0171 13.0171 13.9522 13.9522 14.2227 14.2227 14.7359 14.7359 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 k = 0.1250-0.0000-0.2407 ( 2724 PWs) bands (ev): -1.8632 -1.8632 -1.8630 -1.8630 2.2253 2.2253 2.2257 2.2257 5.3066 5.3066 5.3098 5.3098 7.8391 7.8391 7.8416 7.8416 8.9128 8.9128 8.9244 8.9244 9.9937 9.9937 9.9988 9.9988 10.3611 10.3611 10.3878 10.3878 10.7795 10.7795 10.8033 10.8033 11.5200 11.5200 11.5644 11.5644 13.6285 13.6285 13.6430 13.6430 14.4091 14.4091 14.4127 14.4127 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 k = 0.1250 0.1095-0.0000 ( 2732 PWs) bands (ev): -2.6092 -2.6092 -0.3989 -0.3989 1.5355 1.5355 1.7016 1.7016 5.6388 5.6388 6.0210 6.0210 6.4464 6.4464 8.6930 8.6930 8.8212 8.8212 8.9448 8.9448 9.5271 9.5271 9.8783 9.8783 10.2965 10.2965 10.4557 10.4557 10.9860 10.9860 11.0228 11.0228 11.2433 11.2433 11.4054 11.4054 13.0257 13.0257 13.9418 13.9418 14.6624 14.6624 15.9430 15.9431 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 k = 0.1250 0.1095 0.1203 ( 2735 PWs) bands (ev): -2.3692 -2.3692 -0.8252 -0.8252 1.2555 1.2555 1.9876 1.9876 5.3337 5.3337 6.5201 6.5201 7.0753 7.0753 8.0017 8.0017 8.6966 8.6966 9.3558 9.3558 9.7305 9.7305 9.9510 9.9510 10.2902 10.2902 10.4652 10.4652 10.8463 10.8463 10.9329 10.9329 11.3495 11.3495 11.4857 11.4857 13.2707 13.2707 14.1909 14.1909 14.4762 14.4762 14.8174 14.8175 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 k = 0.1250 0.1095-0.2407 ( 2728 PWs) bands (ev): -1.6977 -1.6977 -1.6975 -1.6975 1.5945 1.5945 1.5949 1.5949 5.8968 5.8968 5.8995 5.8995 8.0735 8.0735 8.0737 8.0737 8.7803 8.7803 8.7942 8.7942 9.9654 9.9654 9.9796 9.9796 10.4389 10.4389 10.4397 10.4397 10.7295 10.7295 10.7582 10.7582 11.4218 11.4218 11.4592 11.4592 13.8428 13.8428 13.8480 13.8480 14.0565 14.0565 14.0574 14.0574 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 k = 0.1250 0.2190-0.0000 ( 2731 PWs) bands (ev): -2.0183 -2.0183 -1.1583 -1.1583 1.5601 1.5601 1.6125 1.6125 5.0345 5.0345 5.0941 5.0941 8.0992 8.0992 8.8951 8.8951 9.1017 9.1017 9.3290 9.3290 9.7443 9.7443 10.0458 10.0458 10.1203 10.1203 10.7350 10.7350 10.8987 10.8987 10.9437 10.9437 11.2795 11.2795 11.3107 11.3107 13.7634 13.7634 14.6421 14.6421 14.6631 14.6631 15.4675 15.4675 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 k = 0.1250 0.2190 0.1203 ( 2727 PWs) bands (ev): -1.8116 -1.8116 -1.1028 -1.1028 0.8642 0.8642 1.3517 1.3517 5.5028 5.5028 6.1601 6.1601 7.8888 7.8888 8.7829 8.7829 9.1010 9.1010 9.3879 9.3879 9.5265 9.5265 10.0244 10.0244 10.2470 10.2470 10.5354 10.5354 10.7290 10.7290 10.9497 10.9497 11.3647 11.3647 11.3877 11.3877 13.9116 13.9116 14.2316 14.2316 14.5951 14.5951 14.7564 14.7564 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 k = 0.1250 0.2190-0.2407 ( 2742 PWs) bands (ev): -1.3239 -1.3239 -1.3238 -1.3238 0.6949 0.6949 0.6951 0.6951 6.6822 6.6822 6.6836 6.6836 7.9946 7.9946 7.9947 7.9947 9.1550 9.1550 9.1736 9.1736 9.7517 9.7517 9.7826 9.7826 10.2751 10.2751 10.2843 10.2843 10.9771 10.9771 10.9834 10.9834 11.4304 11.4304 11.4433 11.4433 13.6161 13.6161 13.6203 13.6203 14.4944 14.4944 14.5006 14.5006 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 k = 0.2500-0.0000-0.0000 ( 2733 PWs) bands (ev): -1.9711 -1.9711 0.5293 0.5293 2.1723 2.1723 2.6730 2.6730 6.1975 6.1975 7.0611 7.0611 7.2360 7.2360 7.6113 7.6113 8.1746 8.1746 8.4194 8.4194 8.8737 8.8737 9.4847 9.4847 9.8020 9.8020 10.3032 10.3032 10.7140 10.7140 10.8674 10.8674 11.0092 11.0092 11.0796 11.0796 12.0067 12.0067 12.6609 12.6609 13.7713 13.7713 14.2956 14.2956 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 k = 0.2500-0.0000 0.1203 ( 2736 PWs) bands (ev): -1.7303 -1.7303 -0.0921 -0.0921 2.5220 2.5220 2.7432 2.7432 5.8839 5.8839 6.9844 6.9844 7.3939 7.3939 7.8311 7.8311 8.0638 8.0638 8.5114 8.5114 8.6076 8.6076 9.5145 9.5145 10.1970 10.1970 10.5239 10.5239 10.6068 10.6068 10.8329 10.8329 10.9869 10.9869 11.4841 11.4841 12.1519 12.1519 12.6656 12.6656 14.0146 14.0146 14.3887 14.3887 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 k = 0.2500-0.0000-0.2407 ( 2722 PWs) bands (ev): -1.0480 -1.0480 -1.0477 -1.0477 2.8021 2.8021 2.8036 2.8036 5.9684 5.9684 5.9714 5.9714 7.9025 7.9025 7.9055 7.9055 8.5145 8.5145 8.5246 8.5246 9.2348 9.2348 9.2472 9.2472 10.2171 10.2171 10.2173 10.2173 10.4546 10.4546 10.4652 10.4652 11.5253 11.5253 11.5535 11.5535 12.5278 12.5278 12.5386 12.5386 14.6079 14.6079 14.6094 14.6094 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 k = 0.2500 0.1095-0.0000 ( 2731 PWs) bands (ev): -1.7789 -1.7789 0.2782 0.2782 2.2338 2.2338 2.4547 2.4547 6.2422 6.2422 6.4899 6.4899 7.1147 7.1147 7.8144 7.8144 8.6507 8.6507 8.9155 8.9155 8.9739 8.9739 9.5686 9.5686 9.7963 9.7963 9.9972 9.9972 10.6364 10.6364 10.8225 10.8225 10.9651 10.9651 11.0870 11.0870 12.2994 12.2994 13.2386 13.2386 13.9863 13.9863 14.4023 14.4023 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 k = 0.2500 0.1095 0.1203 ( 2729 PWs) bands (ev): -1.5463 -1.5463 -0.0941 -0.0941 1.9885 1.9885 2.6517 2.6517 5.9473 5.9473 7.0796 7.0796 7.3580 7.3580 7.9357 7.9357 8.4183 8.4183 8.6572 8.6572 8.9301 8.9301 9.5191 9.5191 9.8705 9.8705 10.3914 10.3914 10.5554 10.5554 10.7857 10.7857 11.0742 11.0742 11.4068 11.4068 12.3615 12.3615 13.0075 13.0075 14.2030 14.2030 14.2834 14.2834 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 k = 0.2500 0.1095-0.2407 ( 2720 PWs) bands (ev): -0.9025 -0.9025 -0.9022 -0.9022 2.2836 2.2836 2.2847 2.2847 6.4300 6.4300 6.4332 6.4332 7.8996 7.8996 7.9022 7.9022 8.5799 8.5799 8.5869 8.5869 9.3129 9.3129 9.3180 9.3180 10.1862 10.1862 10.1878 10.1878 10.5181 10.5181 10.5393 10.5393 11.3945 11.3945 11.4261 11.4261 12.7260 12.7260 12.7282 12.7282 13.9966 13.9966 13.9969 13.9969 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 k = 0.2500 0.2190-0.0000 ( 2724 PWs) bands (ev): -1.2301 -1.2301 -0.4394 -0.4394 2.3351 2.3351 2.3498 2.3498 5.7483 5.7483 5.7843 5.7843 7.8012 7.8012 8.3902 8.3902 8.5567 8.5567 9.0088 9.0088 9.5823 9.5823 9.6098 9.6098 9.7489 9.7489 10.0769 10.0769 10.6232 10.6232 10.7505 10.7505 10.8554 10.8554 11.0408 11.0408 12.9889 12.9889 13.6293 13.6293 14.0919 14.0919 14.1713 14.1713 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 k = 0.2500 0.2190 0.1203 ( 2727 PWs) bands (ev): -1.0351 -1.0351 -0.3927 -0.3927 1.6958 1.6958 2.1172 2.1172 6.1243 6.1243 6.6547 6.6547 7.7538 7.7538 8.2267 8.2267 8.6518 8.6518 8.9441 8.9441 9.4359 9.4359 9.6648 9.6648 9.7482 9.7482 9.9537 9.9537 10.6509 10.6509 10.7273 10.7273 11.1119 11.1119 11.2044 11.2044 12.8940 12.8940 13.3916 13.3916 13.8628 13.8628 14.1575 14.1575 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 k = 0.2500 0.2190-0.2407 ( 2716 PWs) bands (ev): -0.5883 -0.5883 -0.5882 -0.5882 1.5227 1.5227 1.5232 1.5232 7.1258 7.1258 7.1285 7.1285 7.6518 7.6518 7.6538 7.6538 8.8937 8.8937 8.8988 8.8988 9.3096 9.3096 9.3121 9.3121 10.3109 10.3109 10.3153 10.3153 10.4339 10.4339 10.4432 10.4432 11.3298 11.3298 11.3443 11.3443 12.9426 12.9426 12.9489 12.9489 13.8107 13.8107 13.8182 13.8182 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 k = 0.3750-0.0000-0.0000 ( 2717 PWs) bands (ev): -0.6421 -0.6421 1.3330 1.3330 3.1828 3.1828 3.4940 3.4940 5.4578 5.4578 6.9468 6.9468 7.0111 7.0111 7.4466 7.4466 7.9182 7.9182 8.1148 8.1148 9.0171 9.0171 9.0746 9.0746 9.4302 9.4302 10.0275 10.0275 10.5501 10.5501 10.6417 10.6417 10.8040 10.8040 11.1474 11.1474 12.1209 12.1209 12.3022 12.3022 13.7034 13.7034 13.9005 13.9005 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 k = 0.3750-0.0000 0.1203 ( 2709 PWs) bands (ev): -0.4178 -0.4178 0.9630 0.9630 3.2064 3.2064 3.5006 3.5006 5.6212 5.6212 6.3916 6.3916 6.7722 6.7722 7.9360 7.9360 7.9548 7.9548 8.3674 8.3674 8.7129 8.7129 9.1791 9.1791 9.6366 9.6366 10.3306 10.3306 10.4919 10.4919 10.5423 10.5423 10.7972 10.7972 11.2960 11.2960 12.1845 12.1845 12.3429 12.3429 13.6713 13.6713 14.0995 14.0995 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 k = 0.3750-0.0000-0.2407 ( 2698 PWs) bands (ev): 0.1977 0.1977 0.1979 0.1979 3.4014 3.4014 3.4050 3.4050 5.7805 5.7805 5.7890 5.7890 7.1651 7.1651 7.1753 7.1753 8.5914 8.5914 8.5954 8.5954 8.9899 8.9899 8.9913 8.9913 9.8999 9.8999 9.9208 9.9208 10.5060 10.5060 10.5238 10.5238 11.3273 11.3273 11.3481 11.3481 12.3629 12.3629 12.3718 12.3718 13.4763 13.4763 13.4780 13.4780 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 k = 0.3750 0.1095-0.0000 ( 2713 PWs) bands (ev): -0.4842 -0.4842 1.1114 1.1114 3.2279 3.2279 3.4656 3.4656 5.6737 5.6737 6.4271 6.4271 6.9342 6.9342 7.7154 7.7154 7.8995 7.8995 8.5160 8.5160 8.8130 8.8130 9.0971 9.0971 9.3865 9.3865 9.4149 9.4149 10.4601 10.4601 10.5774 10.5774 10.8654 10.8654 11.1221 11.1221 12.3555 12.3555 12.6735 12.6735 13.8152 13.8152 14.1568 14.1568 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 k = 0.3750 0.1095 0.1203 ( 2712 PWs) bands (ev): -0.2711 -0.2711 0.8991 0.8991 3.0245 3.0245 3.4583 3.4583 5.6120 5.6120 6.4808 6.4808 6.8502 6.8502 7.4568 7.4568 8.1374 8.1374 8.5284 8.5284 8.8064 8.8064 9.1680 9.1680 9.2947 9.2947 10.2493 10.2493 10.5139 10.5139 10.6507 10.6507 10.7697 10.7697 11.2772 11.2772 12.3118 12.3118 12.6232 12.6232 13.6890 13.6890 14.0357 14.0357 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 k = 0.3750 0.1095-0.2407 ( 2704 PWs) bands (ev): 0.2933 0.2933 0.2934 0.2934 3.1679 3.1679 3.1700 3.1700 5.8449 5.8449 5.8485 5.8485 7.2176 7.2176 7.2232 7.2232 8.5486 8.5486 8.5492 8.5492 8.7881 8.7881 8.7888 8.7888 10.1578 10.1578 10.1817 10.1817 10.4593 10.4593 10.4877 10.4877 11.3217 11.3217 11.3386 11.3386 12.4657 12.4657 12.4714 12.4714 13.5604 13.5604 13.5716 13.5716 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 k = 0.3750 0.2190-0.0000 ( 2733 PWs) bands (ev): -0.0439 -0.0439 0.5633 0.5633 3.3223 3.3223 3.4047 3.4047 6.1303 6.1303 6.1981 6.1981 6.7891 6.7891 7.6526 7.6526 7.8166 7.8166 8.2073 8.2073 8.5118 8.5118 8.7009 8.7009 9.5297 9.5297 9.8500 9.8500 10.3699 10.3699 10.5382 10.5382 10.9165 10.9165 10.9916 10.9916 12.8024 12.8024 12.8557 12.8557 13.9339 13.9339 14.1421 14.1421 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 k = 0.3750 0.2190 0.1203 ( 2721 PWs) bands (ev): 0.1242 0.1242 0.6040 0.6040 2.9476 2.9476 3.1919 3.1919 5.8092 5.8092 6.2211 6.2211 7.2817 7.2817 7.5116 7.5116 7.7404 7.7404 8.2939 8.2939 8.6944 8.6944 9.0919 9.0919 9.4366 9.4366 9.8841 9.8841 10.5596 10.5596 10.7834 10.7834 10.9798 10.9798 11.1867 11.1867 12.6225 12.6225 12.7803 12.7803 13.9938 13.9938 14.0548 14.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2190-0.2407 ( 2714 PWs) bands (ev): 0.4773 0.4773 0.4773 0.4773 2.7801 2.7801 2.7805 2.7805 6.0000 6.0000 6.0002 6.0002 7.1434 7.1434 7.1438 7.1438 8.5262 8.5262 8.5289 8.5289 8.6872 8.6872 8.6901 8.6901 10.1804 10.1804 10.1880 10.1880 10.5839 10.5839 10.5980 10.5980 11.3019 11.3019 11.3117 11.3117 12.5046 12.5046 12.5099 12.5099 13.9683 13.9683 13.9744 13.9744 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 k =-0.5000 0.0000 0.0000 ( 2700 PWs) bands (ev): 0.8783 0.8783 0.8783 0.8783 3.9116 3.9116 3.9116 3.9116 5.3174 5.3174 5.3174 5.3174 6.9026 6.9026 6.9026 6.9026 8.6446 8.6446 8.6446 8.6446 9.0881 9.0881 9.0881 9.0881 9.2845 9.2845 9.2845 9.2845 10.5605 10.5605 10.5605 10.5605 11.0569 11.0569 11.0569 11.0569 12.3260 12.3260 12.3260 12.3260 13.9367 13.9367 13.9368 13.9368 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 k =-0.5000 0.0000 0.1203 ( 2690 PWs) bands (ev): 1.0081 1.0081 1.0084 1.0084 3.5631 3.5631 3.5643 3.5643 5.1960 5.1960 5.1965 5.1965 7.3407 7.3407 7.3423 7.3423 8.5791 8.5791 8.5914 8.5914 8.7403 8.7403 8.7427 8.7427 9.8666 9.8666 9.8742 9.8742 10.4465 10.4465 10.4764 10.4764 10.9551 10.9551 10.9641 10.9641 12.3496 12.3496 12.3574 12.3574 13.5991 13.5991 13.6216 13.6216 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 k =-0.5000 0.0000-0.2407 ( 2712 PWs) bands (ev): 1.1686 1.1686 1.1691 1.1691 3.2021 3.2021 3.2038 3.2038 5.1416 5.1416 5.1436 5.1436 7.9077 7.9077 7.9077 7.9077 8.1553 8.1553 8.1565 8.1565 8.7517 8.7517 8.7581 8.7581 9.9526 9.9526 9.9584 9.9584 10.4192 10.4192 10.4203 10.4203 11.3675 11.3675 11.3815 11.3815 12.3684 12.3684 12.3742 12.3742 13.0834 13.0834 13.0906 13.0906 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 k =-0.5000 0.1095 0.0000 ( 2700 PWs) bands (ev): 0.9163 0.9163 0.9168 0.9168 3.8138 3.8138 3.8200 3.8200 5.6133 5.6133 5.6175 5.6175 6.7575 6.7575 6.7676 6.7676 8.2528 8.2528 8.2544 8.2544 8.7169 8.7169 8.7377 8.7377 9.7195 9.7195 9.7436 9.7436 10.3150 10.3150 10.3340 10.3340 11.0045 11.0045 11.0222 11.0222 12.5053 12.5053 12.5283 12.5283 13.8475 13.8475 13.8684 13.8684 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 k =-0.5000 0.1095 0.1203 ( 2702 PWs) bands (ev): 1.0189 1.0189 1.0480 1.0480 3.4784 3.4784 3.8247 3.8247 4.8869 4.8869 5.6201 5.6201 6.8741 6.8741 7.3533 7.3533 7.8815 7.8815 7.9788 7.9788 9.2011 9.2011 9.2230 9.2230 9.5309 9.5309 9.8854 9.8854 10.4538 10.4538 10.4902 10.4902 11.0518 11.0518 11.1146 11.1146 12.4133 12.4133 12.5463 12.5463 13.6382 13.6382 14.0198 14.0198 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 k =-0.5000 0.1095-0.2407 ( 2704 PWs) bands (ev): 1.1719 1.1719 1.1725 1.1725 3.3757 3.3757 3.3757 3.3757 5.0860 5.0860 5.0878 5.0878 7.1253 7.1253 7.1298 7.1298 8.2607 8.2607 8.2635 8.2635 8.7519 8.7519 8.7588 8.7588 10.3171 10.3171 10.3346 10.3346 10.5877 10.5877 10.5966 10.5966 11.1472 11.1472 11.1516 11.1516 12.4434 12.4434 12.4500 12.4500 13.5823 13.5823 13.5887 13.5887 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 k =-0.5000 0.2190 0.0000 ( 2726 PWs) bands (ev): 0.9803 0.9803 0.9810 0.9810 3.7046 3.7046 3.7128 3.7128 6.1826 6.1826 6.1910 6.1910 6.4309 6.4309 6.4386 6.4386 8.0220 8.0220 8.0349 8.0349 8.3800 8.3800 8.3967 8.3967 9.2435 9.2435 9.2836 9.2836 10.3889 10.3889 10.4380 10.4380 10.9819 10.9819 11.0161 11.0161 12.7724 12.7724 12.7862 12.7862 13.8438 13.8438 13.8615 13.8615 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 k =-0.5000 0.2190 0.1203 ( 2724 PWs) bands (ev): 1.0650 1.0650 1.0831 1.0831 3.6350 3.6350 3.8535 3.8535 5.1970 5.1970 5.7362 5.7362 6.2563 6.2563 6.4061 6.4061 8.0061 8.0061 8.2492 8.2492 8.9791 8.9791 9.0395 9.0395 9.2504 9.2504 9.6326 9.6326 10.5117 10.5117 10.7135 10.7135 11.1100 11.1100 11.2172 11.2172 12.6630 12.6630 12.7243 12.7243 13.8488 13.8488 13.9761 13.9761 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 k =-0.5000 0.2190-0.2407 ( 2708 PWs) bands (ev): 1.1786 1.1786 1.1790 1.1790 3.7328 3.7328 3.7348 3.7348 5.0559 5.0559 5.0626 5.0626 6.0904 6.0904 6.0962 6.0962 8.3647 8.3647 8.3653 8.3653 8.8636 8.8636 8.8674 8.8674 10.2380 10.2380 10.2445 10.2445 10.7276 10.7276 10.7290 10.7290 11.3505 11.3505 11.3506 11.3506 12.5468 12.5468 12.5521 12.5521 14.1276 14.1276 14.1298 14.1298 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 k = 0.0000 0.1095-0.1203 ( 2737 PWs) bands (ev): -2.6501 -2.6501 -1.0810 -1.0810 0.9996 0.9996 1.7498 1.7498 5.1057 5.1057 6.2737 6.2737 6.8840 6.8840 7.8853 7.8853 8.7149 8.7149 9.4688 9.4688 9.9824 9.9824 10.1022 10.1022 10.3597 10.3597 10.4030 10.4030 10.8993 10.8993 11.1184 11.1184 11.4275 11.4275 11.5373 11.5373 14.1852 14.1852 14.7458 14.7458 14.7868 14.7868 15.3431 15.3431 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 k = 0.0000 0.2190-0.1203 ( 2729 PWs) bands (ev): -2.0792 -2.0792 -1.3506 -1.3506 0.5786 0.5786 1.0855 1.0855 5.2644 5.2644 5.9395 5.9395 7.8001 7.8001 8.8761 8.8761 9.0039 9.0039 9.3945 9.3945 10.0311 10.0311 10.2873 10.2873 10.3044 10.3044 10.3716 10.3716 10.6528 10.6528 10.8002 10.8002 11.4684 11.4684 11.5205 11.5205 14.1459 14.1459 14.5143 14.5143 15.6149 15.6149 16.0655 16.0655 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 k =-0.1250 0.1095-0.1203 ( 2735 PWs) bands (ev): -2.3692 -2.3692 -0.8252 -0.8252 1.2555 1.2555 1.9876 1.9876 5.3337 5.3337 6.5201 6.5201 7.0753 7.0753 8.0017 8.0017 8.6966 8.6966 9.3558 9.3558 9.7305 9.7305 9.9510 9.9510 10.2902 10.2902 10.4652 10.4652 10.8463 10.8463 10.9329 10.9329 11.3495 11.3495 11.4857 11.4857 13.2707 13.2707 14.1909 14.1909 14.4762 14.4762 14.8175 14.8175 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 k =-0.1250 0.2190-0.1203 ( 2727 PWs) bands (ev): -1.8116 -1.8116 -1.1028 -1.1028 0.8642 0.8642 1.3517 1.3517 5.5028 5.5028 6.1601 6.1601 7.8888 7.8888 8.7829 8.7829 9.1010 9.1010 9.3879 9.3879 9.5265 9.5265 10.0244 10.0244 10.2470 10.2470 10.5354 10.5354 10.7290 10.7290 10.9497 10.9497 11.3647 11.3647 11.3877 11.3877 13.9116 13.9116 14.2316 14.2316 14.5951 14.5951 14.7564 14.7564 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 k =-0.2500 0.1095-0.1203 ( 2729 PWs) bands (ev): -1.5463 -1.5463 -0.0941 -0.0941 1.9885 1.9885 2.6517 2.6517 5.9473 5.9473 7.0796 7.0796 7.3580 7.3580 7.9357 7.9357 8.4183 8.4183 8.6572 8.6572 8.9301 8.9301 9.5191 9.5191 9.8705 9.8705 10.3913 10.3913 10.5554 10.5554 10.7857 10.7857 11.0742 11.0742 11.4068 11.4068 12.3615 12.3615 13.0075 13.0075 14.2030 14.2030 14.2834 14.2834 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 k =-0.2500 0.2190-0.1203 ( 2727 PWs) bands (ev): -1.0351 -1.0351 -0.3927 -0.3927 1.6958 1.6958 2.1172 2.1172 6.1243 6.1243 6.6547 6.6547 7.7538 7.7538 8.2267 8.2267 8.6518 8.6518 8.9441 8.9441 9.4359 9.4359 9.6648 9.6648 9.7482 9.7482 9.9537 9.9537 10.6509 10.6509 10.7273 10.7273 11.1119 11.1119 11.2044 11.2044 12.8940 12.8940 13.3916 13.3916 13.8628 13.8628 14.1575 14.1575 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 k =-0.3750 0.1095-0.1203 ( 2712 PWs) bands (ev): -0.2711 -0.2711 0.8991 0.8991 3.0245 3.0245 3.4583 3.4583 5.6120 5.6120 6.4808 6.4808 6.8502 6.8502 7.4568 7.4568 8.1374 8.1374 8.5284 8.5284 8.8064 8.8064 9.1680 9.1680 9.2947 9.2947 10.2493 10.2493 10.5139 10.5139 10.6507 10.6507 10.7697 10.7697 11.2772 11.2772 12.3118 12.3118 12.6232 12.6232 13.6890 13.6890 14.0357 14.0357 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 k =-0.3750 0.2190-0.1203 ( 2721 PWs) bands (ev): 0.1242 0.1242 0.6040 0.6040 2.9476 2.9476 3.1919 3.1919 5.8092 5.8092 6.2211 6.2211 7.2817 7.2817 7.5116 7.5116 7.7404 7.7404 8.2939 8.2939 8.6944 8.6944 9.0919 9.0919 9.4366 9.4366 9.8841 9.8841 10.5596 10.5596 10.7834 10.7834 10.9798 10.9798 11.1867 11.1867 12.6225 12.6225 12.7803 12.7803 13.9938 13.9938 14.0548 14.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1095-0.1203 ( 2702 PWs) bands (ev): 1.0189 1.0189 1.0480 1.0480 3.4784 3.4784 3.8247 3.8247 4.8869 4.8869 5.6201 5.6201 6.8741 6.8741 7.3533 7.3533 7.8815 7.8815 7.9788 7.9788 9.2011 9.2011 9.2230 9.2230 9.5309 9.5309 9.8854 9.8854 10.4538 10.4538 10.4902 10.4902 11.0518 11.0518 11.1146 11.1146 12.4133 12.4133 12.5463 12.5463 13.6382 13.6382 14.0198 14.0198 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 k = 0.5000 0.2190-0.1203 ( 2724 PWs) bands (ev): 1.0650 1.0650 1.0831 1.0831 3.6350 3.6350 3.8535 3.8535 5.1970 5.1970 5.7362 5.7362 6.2563 6.2563 6.4061 6.4061 8.0061 8.0061 8.2492 8.2492 8.9791 8.9791 9.0395 9.0395 9.2504 9.2504 9.6326 9.6326 10.5117 10.5117 10.7135 10.7135 11.1100 11.1100 11.2172 11.2172 12.6630 12.6630 12.7243 12.7243 13.8488 13.8488 13.9761 13.9761 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 the Fermi energy is 11.8016 ev ! total energy = -178.89576565 Ry Harris-Foulkes estimate = -178.89576565 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 13.83839795 Ry hartree contribution = 26.96884051 Ry xc contribution = -79.50329435 Ry ewald contribution = -140.19970976 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file FeP2.save init_run : 3.38s CPU 3.58s WALL ( 1 calls) electrons : 67.83s CPU 68.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.26s WALL ( 1 calls) potinit : 0.08s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 57.67s CPU 58.12s WALL ( 14 calls) sum_band : 9.22s CPU 9.30s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 0.90s CPU 0.91s WALL ( 14 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 1595 calls) cegterg : 55.37s CPU 55.79s WALL ( 770 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.90s WALL ( 770 calls) addusdens : 0.26s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 40.31s CPU 41.43s WALL ( 2660 calls) s_psi : 3.00s CPU 3.04s WALL ( 2660 calls) g_psi : 0.08s CPU 0.07s WALL ( 1835 calls) cdiaghg : 9.15s CPU 9.20s WALL ( 2550 calls) cegterg:over : 1.34s CPU 1.29s WALL ( 1835 calls) cegterg:upda : 0.36s CPU 0.40s WALL ( 1835 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 770 calls) Called by h_psi: h_psi:vloc : 37.36s CPU 37.75s WALL ( 2660 calls) h_psi:vnl : 2.93s CPU 3.62s WALL ( 2660 calls) add_vuspsi : 1.24s CPU 1.97s WALL ( 2660 calls) General routines calbec : 2.32s CPU 2.12s WALL ( 3430 calls) fft : 0.23s CPU 0.22s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 44.38s CPU 43.61s WALL ( 414628 calls) interpolate : 0.07s CPU 0.07s WALL ( 112 calls) Parallel routines fft_scatter : 39.87s CPU 30.12s WALL ( 415168 calls) PWSCF : 1m14.89s CPU 1m16.90s WALL This run was terminated on: 16:15:18 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=