Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:41:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 32 24 7 1194 802 133 Max 33 25 8 1199 821 140 Sum 1027 793 243 38277 26009 4373 bravais-lattice index = 14 lattice parameter (alat) = 5.4466 a.u. unit-cell volume = 617.2093 (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)= 5.446568 celldm(2)= 1.839324 celldm(3)= 2.076851 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 1.839324 0.000000 ) a(3) = ( 0.000000 0.000000 2.076851 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.543678 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481498 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 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 0.1203745), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2407491), wk = 0.0062500 k( 4) = ( 0.0000000 0.1087356 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1087356 0.1203745), wk = 0.0125000 k( 6) = ( 0.0000000 0.1087356 -0.2407491), wk = 0.0125000 k( 7) = ( 0.0000000 0.2174712 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2174712 0.1203745), wk = 0.0125000 k( 9) = ( 0.0000000 0.2174712 -0.2407491), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1203745), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2407491), wk = 0.0125000 k( 13) = ( 0.1250000 0.1087356 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1087356 0.1203745), wk = 0.0250000 k( 15) = ( 0.1250000 0.1087356 -0.2407491), wk = 0.0250000 k( 16) = ( 0.1250000 0.2174712 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2174712 0.1203745), wk = 0.0250000 k( 18) = ( 0.1250000 0.2174712 -0.2407491), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1203745), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2407491), wk = 0.0125000 k( 22) = ( 0.2500000 0.1087356 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1087356 0.1203745), wk = 0.0250000 k( 24) = ( 0.2500000 0.1087356 -0.2407491), wk = 0.0250000 k( 25) = ( 0.2500000 0.2174712 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2174712 0.1203745), wk = 0.0250000 k( 27) = ( 0.2500000 0.2174712 -0.2407491), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1203745), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2407491), wk = 0.0125000 k( 31) = ( 0.3750000 0.1087356 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1087356 0.1203745), wk = 0.0250000 k( 33) = ( 0.3750000 0.1087356 -0.2407491), wk = 0.0250000 k( 34) = ( 0.3750000 0.2174712 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2174712 0.1203745), wk = 0.0250000 k( 36) = ( 0.3750000 0.2174712 -0.2407491), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1203745), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2407491), wk = 0.0062500 k( 40) = ( -0.5000000 0.1087356 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1087356 0.1203745), wk = 0.0125000 k( 42) = ( -0.5000000 0.1087356 -0.2407491), wk = 0.0125000 k( 43) = ( -0.5000000 0.2174712 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2174712 0.1203745), wk = 0.0125000 k( 45) = ( -0.5000000 0.2174712 -0.2407491), wk = 0.0125000 k( 46) = ( 0.0000000 0.1087356 -0.1203745), wk = 0.0125000 k( 47) = ( 0.0000000 0.2174712 -0.1203745), wk = 0.0125000 k( 48) = ( -0.1250000 0.1087356 -0.1203745), wk = 0.0250000 k( 49) = ( -0.1250000 0.2174712 -0.1203745), wk = 0.0250000 k( 50) = ( -0.2500000 0.1087356 -0.1203745), wk = 0.0250000 k( 51) = ( -0.2500000 0.2174712 -0.1203745), wk = 0.0250000 k( 52) = ( -0.3750000 0.1087356 -0.1203745), wk = 0.0250000 k( 53) = ( -0.3750000 0.2174712 -0.1203745), wk = 0.0250000 k( 54) = ( 0.5000000 0.1087356 -0.1203745), wk = 0.0125000 k( 55) = ( 0.5000000 0.2174712 -0.1203745), 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: 38277 G-vectors FFT dimensions: ( 27, 50, 60) Smooth grid: 26009 G-vectors FFT dimensions: ( 24, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 218, 44) NL pseudopotentials 0.21 Mb ( 109, 124) Each V/rho on FFT grid 0.04 Mb ( 2700) Each G-vector array 0.01 Mb ( 1198) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 218, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.33 Mb ( 2700, 8) Initial potential from superposition of free atoms starting charge 35.99802, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.9 secs total energy = -204.31671363 Ry Harris-Foulkes estimate = -204.48379084 Ry estimated scf accuracy < 0.41570593 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -204.32293383 Ry Harris-Foulkes estimate = -204.53247830 Ry estimated scf accuracy < 1.16699409 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.4 total cpu time spent up to now is 21.0 secs total energy = -204.40825743 Ry Harris-Foulkes estimate = -204.42402010 Ry estimated scf accuracy < 0.04368466 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -204.41225625 Ry Harris-Foulkes estimate = -204.41418796 Ry estimated scf accuracy < 0.00779513 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31.3 secs total energy = -204.41275604 Ry Harris-Foulkes estimate = -204.41454483 Ry estimated scf accuracy < 0.02083240 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.3 total cpu time spent up to now is 35.6 secs total energy = -204.41330818 Ry Harris-Foulkes estimate = -204.41372460 Ry estimated scf accuracy < 0.00242523 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 2.6 total cpu time spent up to now is 40.4 secs total energy = -204.41351505 Ry Harris-Foulkes estimate = -204.41354607 Ry estimated scf accuracy < 0.00020444 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 3.6 total cpu time spent up to now is 46.1 secs total energy = -204.41354732 Ry Harris-Foulkes estimate = -204.41356089 Ry estimated scf accuracy < 0.00006061 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.9 total cpu time spent up to now is 50.6 secs total energy = -204.41355412 Ry Harris-Foulkes estimate = -204.41355428 Ry estimated scf accuracy < 0.00000210 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 3.5 total cpu time spent up to now is 57.2 secs total energy = -204.41355483 Ry Harris-Foulkes estimate = -204.41355493 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 62.1 secs total energy = -204.41355485 Ry Harris-Foulkes estimate = -204.41355493 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-10, avg # of iterations = 1.5 total cpu time spent up to now is 66.5 secs total energy = -204.41355489 Ry Harris-Foulkes estimate = -204.41355489 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 73.2 secs total energy = -204.41355489 Ry Harris-Foulkes estimate = -204.41355489 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -4.0457 -4.0457 -1.5124 -1.5124 -0.5471 -0.5471 -0.0672 -0.0672 4.0916 4.0916 5.0328 5.0328 6.2746 6.2746 6.7835 6.7835 7.1076 7.1076 7.6702 7.6702 8.7371 8.7371 9.1042 9.1042 9.2806 9.2806 9.2903 9.2903 9.7505 9.7505 10.1113 10.1113 10.1391 10.1391 10.2252 10.2252 11.9650 11.9650 12.8612 12.8612 14.4851 14.4851 15.0422 15.0422 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 0.1204 ( 3250 PWs) bands (ev): -3.8203 -3.8203 -2.2290 -2.2290 -0.1290 -0.1290 -0.0007 -0.0007 4.0793 4.0793 5.4018 5.4018 5.5082 5.5082 6.8731 6.8731 7.2388 7.2388 8.6917 8.6917 8.8272 8.8272 8.9853 8.9853 9.2821 9.2821 9.2972 9.2972 9.7770 9.7770 10.0799 10.0799 10.1112 10.1112 10.1690 10.1690 12.0935 12.0935 12.9840 12.9840 13.1876 13.1876 14.1737 14.1737 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 ( 3224 PWs) bands (ev): -3.1737 -3.1737 -3.1737 -3.1737 0.0811 0.0811 0.0811 0.0811 4.3799 4.3799 4.3800 4.3800 6.6811 6.6811 6.6811 6.6811 7.9199 7.9199 7.9199 7.9199 8.9893 8.9893 8.9894 8.9894 9.3047 9.3047 9.3047 9.3047 10.0399 10.0399 10.0399 10.0399 10.1108 10.1108 10.1108 10.1108 12.7514 12.7514 12.7514 12.7514 13.2608 13.2608 13.2609 13.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1087-0.0000 ( 3240 PWs) bands (ev): -3.8586 -3.8586 -1.7539 -1.7539 -0.5029 -0.5029 -0.3216 -0.3216 4.5299 4.5299 4.9688 4.9688 5.0712 5.0712 7.6755 7.6755 7.6767 7.6767 8.1360 8.1360 8.7827 8.7827 9.1389 9.1389 9.2649 9.2649 9.2667 9.2667 9.7479 9.7479 10.0383 10.0383 10.1088 10.1088 10.1996 10.1996 12.1254 12.1254 13.1834 13.1834 14.0833 14.0833 14.5220 14.5220 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 0.1087 0.1204 ( 3241 PWs) bands (ev): -3.6391 -3.6391 -2.1873 -2.1873 -0.6635 -0.6635 -0.1097 -0.1097 4.4119 4.4119 5.1002 5.1002 5.9773 5.9773 6.9873 6.9873 7.6845 7.6845 8.4872 8.4872 8.9134 8.9134 9.0305 9.0305 9.2416 9.2416 9.2745 9.2745 9.7291 9.7291 10.0032 10.0032 10.0950 10.0950 10.1802 10.1802 12.4900 12.4900 13.0396 13.0396 13.3681 13.3681 13.4829 13.4829 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 0.1087-0.2407 ( 3234 PWs) bands (ev): -3.0197 -3.0197 -3.0196 -3.0196 -0.3726 -0.3726 -0.3726 -0.3726 4.8253 4.8253 4.8253 4.8253 6.9813 6.9813 6.9813 6.9813 7.8048 7.8048 7.8048 7.8048 8.9703 8.9703 8.9703 8.9703 9.2552 9.2552 9.2552 9.2552 9.8029 9.8029 9.8029 9.8029 10.1224 10.1224 10.1224 10.1224 12.2588 12.2588 12.2588 12.2588 14.1293 14.1293 14.1293 14.1293 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 0.2175-0.0000 ( 3254 PWs) bands (ev): -3.3173 -3.3173 -2.5117 -2.5117 -0.4332 -0.4332 -0.4302 -0.4302 4.0125 4.0125 4.1613 4.1613 6.8056 6.8056 7.9132 7.9132 8.0767 8.0767 8.3776 8.3776 9.0211 9.0211 9.2037 9.2037 9.2350 9.2350 9.4311 9.4311 9.5297 9.5297 9.8478 9.8478 10.1069 10.1069 10.1474 10.1474 12.9212 12.9212 13.4508 13.4508 14.0262 14.0262 14.1750 14.1750 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 0.2175 0.1204 ( 3245 PWs) bands (ev): -3.1249 -3.1249 -2.4472 -2.4472 -0.9951 -0.9951 -0.5875 -0.5875 4.4684 4.4684 5.0195 5.0195 6.7055 6.7055 7.8219 7.8219 8.0873 8.0873 8.4850 8.4850 8.8319 8.8319 9.1496 9.1496 9.1887 9.1887 9.2528 9.2528 9.4323 9.4323 9.6500 9.6500 10.1242 10.1242 10.1671 10.1671 12.2976 12.2976 12.7207 12.7207 14.1460 14.1460 14.2796 14.2796 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 0.2175-0.2407 ( 3230 PWs) bands (ev): -2.6578 -2.6578 -2.6578 -2.6578 -1.1197 -1.1197 -1.1196 -1.1196 5.5092 5.5092 5.5092 5.5092 7.0006 7.0006 7.0006 7.0006 8.2056 8.2056 8.2056 8.2056 8.9928 8.9928 8.9928 8.9928 9.1843 9.1843 9.1843 9.1843 9.4213 9.4213 9.4213 9.4213 10.1635 10.1635 10.1636 10.1636 11.8174 11.8174 11.8174 11.8174 14.6886 14.6886 14.6887 14.6887 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 ( 3250 PWs) bands (ev): -3.7856 -3.7856 -1.2925 -1.2925 -0.3238 -0.3238 0.1400 0.1400 4.3777 4.3777 5.2612 5.2612 6.3298 6.3298 7.0166 7.0166 7.1919 7.1919 7.7733 7.7733 8.4657 8.4657 9.0673 9.0673 9.2165 9.2165 9.2378 9.2378 9.7346 9.7346 9.9023 9.9023 10.0474 10.0474 10.1120 10.1120 11.3336 11.3336 12.0570 12.0570 13.3008 13.3008 14.2461 14.2461 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 0.1204 ( 3240 PWs) bands (ev): -3.5618 -3.5618 -1.9895 -1.9895 0.0745 0.0745 0.2036 0.2036 4.3355 4.3355 5.6284 5.6284 5.7546 5.7546 6.8945 6.8945 7.3700 7.3700 8.5037 8.5037 8.6018 8.6018 8.9214 8.9214 9.2347 9.2347 9.4763 9.4763 9.6588 9.6588 9.7887 9.7887 10.0123 10.0123 10.2444 10.2444 11.5853 11.5853 12.2744 12.2744 12.8788 12.8788 13.0984 13.0984 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 ( 3250 PWs) bands (ev): -2.9211 -2.9211 -2.9209 -2.9209 0.2792 0.2792 0.2798 0.2798 4.6164 4.6164 4.6188 4.6188 6.8783 6.8783 6.8801 6.8801 7.8887 7.8887 7.8937 7.8937 8.8683 8.8683 8.9083 8.9083 9.2081 9.2081 9.2479 9.2479 9.6180 9.6180 9.6529 9.6529 10.2602 10.2602 10.3011 10.3011 12.1515 12.1515 12.1963 12.1963 13.0637 13.0637 13.0862 13.0862 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 0.1087-0.0000 ( 3241 PWs) bands (ev): -3.6016 -3.6016 -1.5397 -1.5397 -0.2790 -0.2790 -0.0852 -0.0852 4.7616 4.7616 5.2035 5.2035 5.2753 5.2753 7.7072 7.7072 7.7341 7.7341 8.1970 8.1970 8.5630 8.5630 8.8732 8.8732 9.1861 9.1861 9.3774 9.3774 9.8092 9.8092 9.8456 9.8456 10.0391 10.0391 10.0882 10.0882 11.5710 11.5710 12.3177 12.3177 13.4245 13.4245 14.2794 14.2794 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 0.1087 0.1204 ( 3238 PWs) bands (ev): -3.3841 -3.3841 -1.9566 -1.9566 -0.4334 -0.4334 0.1061 0.1061 4.6346 4.6346 5.3463 5.3463 6.1492 6.1492 7.0955 7.0955 7.7009 7.7009 8.4028 8.4028 8.7270 8.7270 8.8904 8.8904 9.1628 9.1628 9.3799 9.3799 9.6641 9.6641 9.7445 9.7445 10.0683 10.0683 10.2163 10.2163 11.8365 11.8365 12.6142 12.6142 12.9940 12.9940 13.2235 13.2235 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 0.1087-0.2407 ( 3240 PWs) bands (ev): -2.7719 -2.7719 -2.7717 -2.7717 -0.1531 -0.1531 -0.1526 -0.1526 5.0380 5.0380 5.0394 5.0394 7.1687 7.1687 7.1691 7.1691 7.7210 7.7210 7.7240 7.7240 8.8756 8.8756 8.8869 8.8869 9.2577 9.2577 9.2616 9.2616 9.5783 9.5783 9.6259 9.6259 10.1218 10.1218 10.1607 10.1607 12.2325 12.2325 12.2325 12.2325 12.6050 12.6050 12.6351 12.6351 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 0.2175-0.0000 ( 3240 PWs) bands (ev): -3.0705 -3.0705 -2.2829 -2.2829 -0.2043 -0.2043 -0.1896 -0.1896 4.2624 4.2624 4.4051 4.4051 6.8846 6.8846 7.9004 7.9004 8.0897 8.0897 8.3415 8.3415 8.8240 8.8240 8.9257 8.9257 9.0886 9.0886 9.4930 9.4930 9.7559 9.7559 9.8121 9.8121 10.0440 10.0440 10.0629 10.0629 12.2266 12.2266 13.1150 13.1150 13.2598 13.2598 13.6076 13.6076 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 0.2175 0.1204 ( 3243 PWs) bands (ev): -2.8812 -2.8812 -2.2221 -2.2221 -0.7415 -0.7415 -0.3511 -0.3511 4.7010 4.7010 5.2336 5.2336 6.7910 6.7910 7.7556 7.7556 8.1665 8.1665 8.3973 8.3973 8.5645 8.5645 8.9985 8.9985 9.1349 9.1349 9.3359 9.3359 9.5905 9.5905 9.6711 9.6711 10.0660 10.0660 10.0919 10.0919 12.2061 12.2061 12.5613 12.5613 12.8718 12.8718 13.4643 13.4643 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 0.2175-0.2407 ( 3244 PWs) bands (ev): -2.4258 -2.4258 -2.4257 -2.4257 -0.8672 -0.8672 -0.8670 -0.8670 5.7051 5.7051 5.7054 5.7054 7.0430 7.0430 7.0438 7.0438 8.1811 8.1811 8.1845 8.1845 8.7426 8.7426 8.7705 8.7705 9.1383 9.1383 9.1714 9.1714 9.6591 9.6591 9.6748 9.6748 10.1088 10.1088 10.1206 10.1206 11.7973 11.7973 11.8047 11.8047 13.0946 13.0946 13.1369 13.1369 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 ( 3268 PWs) bands (ev): -3.0227 -3.0227 -0.6981 -0.6981 0.3154 0.3154 0.7226 0.7226 5.1947 5.1947 5.8749 5.8749 6.3740 6.3740 6.8273 6.8273 7.3579 7.3579 7.4869 7.4869 8.0339 8.0339 8.5208 8.5208 8.6050 8.6050 9.1489 9.1489 9.5829 9.5829 9.6600 9.6600 9.7231 9.7231 9.9538 9.9538 10.6208 10.6208 11.3722 11.3722 11.9993 11.9993 12.7079 12.7079 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 0.1204 ( 3246 PWs) bands (ev): -2.8051 -2.8051 -1.3097 -1.3097 0.6276 0.6276 0.7718 0.7718 5.0498 5.0498 6.1977 6.1977 6.4531 6.4531 6.6600 6.6600 7.2243 7.2243 7.6151 7.6151 7.7048 7.7048 8.4922 8.4922 9.0712 9.0712 9.3707 9.3707 9.4216 9.4216 9.6316 9.6316 9.8419 9.8419 10.2365 10.2365 10.7265 10.7265 11.2929 11.2929 12.3305 12.3305 12.8130 12.8130 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 ( 3248 PWs) bands (ev): -2.1870 -2.1870 -2.1866 -2.1866 0.8158 0.8158 0.8177 0.8177 5.2529 5.2529 5.2590 5.2590 6.9969 6.9969 7.0135 7.0135 7.6754 7.6754 7.6920 7.6920 7.9977 7.9977 7.9990 7.9990 9.0702 9.0702 9.0817 9.0817 9.3027 9.3027 9.3065 9.3065 10.2681 10.2681 10.2876 10.2876 11.0950 11.0950 11.1145 11.1145 12.6741 12.6741 12.6995 12.6995 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 0.1087-0.0000 ( 3268 PWs) bands (ev): -2.8504 -2.8504 -0.9511 -0.9511 0.3600 0.3600 0.5803 0.5803 5.3889 5.3889 5.7209 5.7209 5.8754 5.8754 6.9019 6.9019 7.7679 7.7679 7.8603 7.8603 8.1515 8.1515 8.5893 8.5893 8.6303 8.6303 9.0105 9.0105 9.5053 9.5053 9.5512 9.5512 9.7280 9.7280 9.9810 9.9810 10.8396 10.8396 11.7644 11.7644 12.3679 12.3679 12.5611 12.5611 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 0.1087 0.1204 ( 3251 PWs) bands (ev): -2.6400 -2.6400 -1.3062 -1.3062 0.2212 0.2212 0.7032 0.7032 5.2353 5.2353 5.9780 5.9780 6.3574 6.3574 7.1541 7.1541 7.3804 7.3804 7.7018 7.7018 8.0529 8.0529 8.4323 8.4323 8.8051 8.8051 9.2757 9.2757 9.4115 9.4115 9.5694 9.5694 9.8704 9.8704 10.1874 10.1874 10.8747 10.8747 11.5526 11.5526 12.3656 12.3656 12.5969 12.5969 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 0.1087-0.2407 ( 3244 PWs) bands (ev): -2.0550 -2.0550 -2.0546 -2.0546 0.4594 0.4594 0.4608 0.4608 5.5617 5.5617 5.5673 5.5673 7.0167 7.0167 7.0293 7.0293 7.6984 7.6984 7.7064 7.7064 8.1564 8.1564 8.1647 8.1647 9.0132 9.0132 9.0303 9.0303 9.3817 9.3817 9.3930 9.3930 10.1342 10.1342 10.1605 10.1605 11.2292 11.2292 11.2332 11.2332 12.1639 12.1639 12.1895 12.1895 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 0.2175-0.0000 ( 3241 PWs) bands (ev): -2.3562 -2.3562 -1.6341 -1.6341 0.4439 0.4439 0.4893 0.4893 4.9757 4.9757 5.0679 5.0679 6.8418 6.8418 7.4265 7.4265 7.5172 7.5172 7.9790 7.9790 8.4106 8.4106 8.5285 8.5285 8.7058 8.7058 9.0989 9.0989 9.4791 9.4791 9.6046 9.6046 9.6959 9.6959 9.9542 9.9542 11.4003 11.4003 11.9513 11.9513 12.3765 12.3765 12.5136 12.5136 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 0.2175 0.1204 ( 3253 PWs) bands (ev): -2.1779 -2.1779 -1.5840 -1.5840 -0.0097 -0.0097 0.3202 0.3202 5.3082 5.3082 5.7279 5.7279 6.7435 6.7435 7.2866 7.2866 7.7390 7.7390 7.9565 7.9565 8.4488 8.4488 8.5310 8.5310 8.6985 8.6985 8.9060 8.9060 9.4679 9.4679 9.5096 9.5096 9.9196 9.9196 10.0136 10.0136 11.2458 11.2458 11.6869 11.6869 12.1325 12.1325 12.5697 12.5697 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 0.2175-0.2407 ( 3250 PWs) bands (ev): -1.7628 -1.7628 -1.7626 -1.7626 -0.1372 -0.1372 -0.1367 -0.1367 6.1184 6.1184 6.1229 6.1229 6.7131 6.7131 6.7186 6.7186 8.0816 8.0816 8.0984 8.0984 8.2982 8.2982 8.3147 8.3147 9.1188 9.1188 9.1354 9.1354 9.2376 9.2376 9.2442 9.2442 10.0701 10.0701 10.0823 10.0823 11.1913 11.1913 11.1978 11.1978 12.1351 12.1351 12.1633 12.1633 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 ( 3250 PWs) bands (ev): -1.8365 -1.8365 -0.1005 -0.1005 1.2202 1.2202 1.4946 1.4946 4.7846 4.7846 6.1726 6.1726 6.2634 6.2634 6.4331 6.4331 6.9385 6.9385 6.9471 6.9471 7.7507 7.7507 8.1514 8.1514 8.3961 8.3961 8.6933 8.6933 9.3181 9.3181 9.4828 9.4828 9.6815 9.6815 10.0492 10.0492 10.6868 10.6868 10.9560 10.9560 11.9844 11.9844 12.0972 12.0972 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 0.1204 ( 3254 PWs) bands (ev): -1.6376 -1.6376 -0.4248 -0.4248 1.2588 1.2588 1.4831 1.4831 4.8664 4.8664 5.6122 5.6122 6.0000 6.0000 6.9937 6.9937 7.0401 7.0401 7.3692 7.3692 7.5159 7.5159 8.1699 8.1699 8.4060 8.4060 9.1669 9.1669 9.2924 9.2924 9.3386 9.3386 9.5922 9.5922 10.0984 10.0984 10.7249 10.7249 10.9458 10.9458 11.7892 11.7892 12.2885 12.2885 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 ( 3266 PWs) bands (ev): -1.0945 -1.0945 -1.0940 -1.0940 1.3942 1.3942 1.4001 1.4001 4.9997 4.9997 5.0517 5.0517 6.3441 6.3441 6.4300 6.4300 7.5539 7.5539 7.6441 7.6441 7.8253 7.8253 7.9077 7.9077 8.7904 8.7904 8.8203 8.8203 9.3103 9.3103 9.3145 9.3145 10.0436 10.0436 10.0595 10.0595 10.9208 10.9208 10.9233 10.9233 11.4772 11.4772 11.5003 11.5003 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 0.1087-0.0000 ( 3247 PWs) bands (ev): -1.6950 -1.6950 -0.2833 -0.2833 1.2494 1.2494 1.4410 1.4410 4.9783 4.9783 5.7023 5.7023 6.0903 6.0903 6.6801 6.6801 6.8006 6.8006 7.4192 7.4192 7.8624 7.8624 7.9971 7.9971 8.1767 8.1767 8.3925 8.3925 9.3637 9.3637 9.4145 9.4145 9.7068 9.7068 10.0298 10.0298 10.8566 10.8566 11.1306 11.1306 12.0646 12.0646 12.3867 12.3867 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 0.1087 0.1204 ( 3259 PWs) bands (ev): -1.5060 -1.5060 -0.4713 -0.4713 1.1235 1.1235 1.4242 1.4242 4.8683 4.8683 5.6441 5.6441 6.0820 6.0820 6.4490 6.4490 7.0859 7.0859 7.5885 7.5885 7.8533 7.8533 8.0629 8.0629 8.1370 8.1370 9.0945 9.0945 9.3493 9.3493 9.4705 9.4705 9.6088 9.6088 10.0924 10.0924 10.7993 10.7993 11.1115 11.1115 11.8136 11.8136 12.4296 12.4296 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 0.1087-0.2407 ( 3262 PWs) bands (ev): -1.0067 -1.0067 -1.0062 -1.0062 1.2259 1.2259 1.2299 1.2299 5.0261 5.0261 5.0549 5.0549 6.3280 6.3280 6.3552 6.3552 7.5123 7.5123 7.5368 7.5368 7.8283 7.8283 7.8864 7.8864 8.9841 8.9841 9.0218 9.0218 9.2966 9.2966 9.3113 9.3113 10.0493 10.0493 10.0628 10.0628 10.9051 10.9051 10.9204 10.9204 11.7416 11.7416 11.7666 11.7666 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 0.2175-0.0000 ( 3274 PWs) bands (ev): -1.3005 -1.3005 -0.7593 -0.7593 1.3098 1.3098 1.3677 1.3677 5.3567 5.3567 5.4638 5.4638 6.0448 6.0448 6.5474 6.5474 6.7657 6.7657 6.9657 6.9657 7.5925 7.5925 7.6361 7.6361 8.5875 8.5875 8.8102 8.8102 9.3249 9.3249 9.4854 9.4854 9.7570 9.7570 9.8968 9.8968 11.2244 11.2244 11.2431 11.2431 12.0888 12.0888 12.3683 12.3683 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 0.2175 0.1204 ( 3255 PWs) bands (ev): -1.1508 -1.1508 -0.7216 -0.7216 1.0470 1.0470 1.2224 1.2224 5.0417 5.0417 5.4465 5.4465 6.1344 6.1344 6.4249 6.4249 6.8394 6.8394 7.4597 7.4597 7.7622 7.7622 7.9716 7.9716 8.4723 8.4723 8.7811 8.7811 9.4367 9.4367 9.6027 9.6027 9.8446 9.8446 10.0420 10.0420 11.0199 11.0199 11.1716 11.1716 12.1981 12.1981 12.4451 12.4451 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 0.2175-0.2407 ( 3260 PWs) bands (ev): -0.8344 -0.8344 -0.8342 -0.8342 0.9261 0.9261 0.9274 0.9274 5.1998 5.1998 5.2030 5.2030 5.9858 5.9858 5.9941 5.9941 7.6540 7.6540 7.6661 7.6661 7.8479 7.8479 7.8609 7.8609 9.0209 9.0209 9.0319 9.0319 9.4147 9.4147 9.4232 9.4232 10.0835 10.0835 10.0904 10.0904 10.8679 10.8679 10.8768 10.8768 12.3627 12.3627 12.3687 12.3687 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 ( 3244 PWs) bands (ev): -0.5356 -0.5356 -0.5356 -0.5356 1.8490 1.8490 1.8490 1.8490 4.6852 4.6852 4.6852 4.6852 6.0284 6.0284 6.0284 6.0284 7.7040 7.7040 7.7040 7.7040 7.8551 7.8551 7.8551 7.8551 8.0076 8.0076 8.0076 8.0076 9.3639 9.3639 9.3639 9.3639 9.9781 9.9781 9.9782 9.9782 10.9068 10.9068 10.9068 10.9068 12.2344 12.2344 12.2344 12.2344 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 0.1204 ( 3246 PWs) bands (ev): -0.4348 -0.4348 -0.4340 -0.4340 1.6539 1.6539 1.6614 1.6614 4.4309 4.4309 4.4568 4.4568 6.4050 6.4050 6.4364 6.4364 7.4679 7.4679 7.5193 7.5193 7.7648 7.7648 7.7659 7.7659 8.6329 8.6329 8.6518 8.6518 9.2110 9.2110 9.2559 9.2559 9.8049 9.8049 9.8159 9.8159 10.9093 10.9093 10.9142 10.9142 11.7754 11.7754 11.7915 11.7915 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 ( 3276 PWs) bands (ev): -0.3143 -0.3143 -0.3131 -0.3131 1.4399 1.4399 1.4499 1.4499 4.2797 4.2797 4.3178 4.3178 6.9307 6.9307 6.9783 6.9783 7.0278 7.0278 7.0682 7.0682 7.7645 7.7645 7.7968 7.7968 8.9264 8.9264 8.9276 8.9276 9.3618 9.3618 9.3696 9.3696 9.9135 9.9135 9.9444 9.9444 10.8720 10.8720 10.8973 10.8973 11.2241 11.2241 11.2590 11.2590 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 0.1087 0.0000 ( 3240 PWs) bands (ev): -0.4980 -0.4980 -0.4963 -0.4963 1.8069 1.8069 1.8107 1.8107 4.8229 4.8229 4.8427 4.8427 5.8069 5.8069 5.8301 5.8301 7.3031 7.3031 7.3061 7.3061 7.6356 7.6356 7.6800 7.6800 8.5474 8.5474 8.5951 8.5951 9.1890 9.1890 9.2087 9.2087 9.9424 9.9424 9.9598 9.9598 10.9791 10.9791 10.9997 10.9997 12.1346 12.1346 12.1496 12.1496 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 0.1087 0.1204 ( 3258 PWs) bands (ev): -0.4161 -0.4161 -0.3932 -0.3932 1.6092 1.6092 1.7427 1.7427 4.2488 4.2488 4.7287 4.7287 5.8780 5.8780 6.2321 6.2321 7.0602 7.0602 7.2098 7.2098 8.1253 8.1253 8.2917 8.2917 8.3324 8.3324 8.7403 8.7403 9.2406 9.2406 9.3536 9.3536 9.8309 9.8309 9.9939 9.9939 10.9072 10.9072 11.0090 11.0090 11.8031 11.8031 12.3630 12.3630 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 0.1087-0.2407 ( 3260 PWs) bands (ev): -0.2978 -0.2978 -0.2969 -0.2969 1.5108 1.5108 1.5187 1.5187 4.2505 4.2505 4.2759 4.2759 6.0731 6.0731 6.0789 6.0789 7.3416 7.3416 7.4124 7.4124 7.8769 7.8769 7.8849 7.8849 9.1893 9.1893 9.2270 9.2270 9.4636 9.4636 9.4669 9.4669 9.7817 9.7817 9.7862 9.7862 10.9022 10.9022 10.9205 10.9205 11.8186 11.8186 11.8304 11.8304 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 0.2175 0.0000 ( 3282 PWs) bands (ev): -0.4325 -0.4325 -0.4299 -0.4299 1.7384 1.7384 1.7441 1.7441 5.1077 5.1077 5.1417 5.1417 5.4648 5.4648 5.4860 5.4860 7.1905 7.1905 7.2530 7.2530 7.4021 7.4021 7.4084 7.4084 8.2462 8.2462 8.3396 8.3396 9.3653 9.3653 9.4028 9.4028 9.8632 9.8632 9.8899 9.8899 11.1518 11.1518 11.1560 11.1560 12.0905 12.0905 12.1105 12.1105 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 0.2175 0.1204 ( 3270 PWs) bands (ev): -0.3623 -0.3623 -0.3473 -0.3473 1.6548 1.6548 1.7388 1.7388 4.4577 4.4577 4.8422 4.8422 5.2381 5.2381 5.4118 5.4118 7.3233 7.3233 7.4088 7.4088 7.9886 7.9886 8.1385 8.1385 8.1750 8.1750 8.4780 8.4780 9.4679 9.4679 9.5256 9.5256 9.9532 9.9532 10.1184 10.1184 11.0558 11.0558 11.1144 11.1144 12.2158 12.2158 12.4189 12.4189 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 0.2175-0.2407 ( 3272 PWs) bands (ev): -0.2699 -0.2699 -0.2696 -0.2696 1.6314 1.6314 1.6342 1.6342 4.3495 4.3495 4.3540 4.3540 5.1248 5.1248 5.1331 5.1331 7.5736 7.5736 7.6079 7.6079 7.9502 7.9502 7.9580 7.9580 9.1141 9.1141 9.1311 9.1311 9.5183 9.5183 9.5220 9.5220 10.1582 10.1582 10.1641 10.1641 10.9438 10.9438 10.9539 10.9539 12.7550 12.7550 12.7716 12.7716 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 0.1087-0.1204 ( 3241 PWs) bands (ev): -3.6391 -3.6391 -2.1873 -2.1873 -0.6634 -0.6634 -0.1098 -0.1098 4.4119 4.4119 5.1002 5.1002 5.9773 5.9773 6.9873 6.9873 7.6845 7.6845 8.4872 8.4872 8.9134 8.9134 9.0305 9.0305 9.2416 9.2416 9.2745 9.2745 9.7291 9.7291 10.0032 10.0032 10.0950 10.0950 10.1802 10.1802 12.4900 12.4900 13.0396 13.0396 13.3681 13.3681 13.4829 13.4829 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 0.2175-0.1204 ( 3245 PWs) bands (ev): -3.1249 -3.1249 -2.4472 -2.4472 -0.9951 -0.9951 -0.5875 -0.5875 4.4684 4.4684 5.0195 5.0195 6.7055 6.7055 7.8219 7.8219 8.0874 8.0874 8.4850 8.4850 8.8319 8.8319 9.1496 9.1496 9.1887 9.1887 9.2528 9.2528 9.4323 9.4323 9.6500 9.6500 10.1242 10.1242 10.1671 10.1671 12.2976 12.2976 12.7207 12.7207 14.1460 14.1460 14.2796 14.2796 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 0.1087-0.1204 ( 3238 PWs) bands (ev): -3.3841 -3.3841 -1.9566 -1.9566 -0.4334 -0.4334 0.1061 0.1061 4.6346 4.6346 5.3464 5.3464 6.1492 6.1492 7.0955 7.0955 7.7009 7.7009 8.4028 8.4028 8.7270 8.7270 8.8904 8.8904 9.1628 9.1628 9.3799 9.3799 9.6641 9.6641 9.7445 9.7445 10.0683 10.0683 10.2163 10.2163 11.8365 11.8365 12.6142 12.6142 12.9940 12.9940 13.2235 13.2235 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 0.2175-0.1204 ( 3243 PWs) bands (ev): -2.8812 -2.8812 -2.2221 -2.2221 -0.7415 -0.7415 -0.3511 -0.3511 4.7010 4.7010 5.2336 5.2336 6.7910 6.7910 7.7556 7.7556 8.1665 8.1665 8.3973 8.3973 8.5645 8.5645 8.9985 8.9985 9.1349 9.1349 9.3359 9.3359 9.5905 9.5905 9.6711 9.6711 10.0660 10.0660 10.0919 10.0919 12.2061 12.2061 12.5613 12.5613 12.8718 12.8718 13.4643 13.4643 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 0.1087-0.1204 ( 3251 PWs) bands (ev): -2.6400 -2.6400 -1.3062 -1.3062 0.2212 0.2212 0.7032 0.7032 5.2353 5.2353 5.9780 5.9780 6.3574 6.3574 7.1541 7.1541 7.3804 7.3804 7.7018 7.7018 8.0529 8.0529 8.4323 8.4323 8.8051 8.8051 9.2757 9.2757 9.4115 9.4115 9.5694 9.5694 9.8704 9.8704 10.1874 10.1874 10.8747 10.8747 11.5526 11.5526 12.3656 12.3656 12.5969 12.5969 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 0.2175-0.1204 ( 3253 PWs) bands (ev): -2.1779 -2.1779 -1.5840 -1.5840 -0.0097 -0.0097 0.3202 0.3202 5.3082 5.3082 5.7279 5.7279 6.7435 6.7435 7.2866 7.2866 7.7390 7.7390 7.9565 7.9565 8.4488 8.4488 8.5310 8.5310 8.6985 8.6985 8.9060 8.9060 9.4679 9.4679 9.5096 9.5096 9.9196 9.9196 10.0136 10.0136 11.2458 11.2458 11.6869 11.6869 12.1325 12.1325 12.5697 12.5697 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 0.1087-0.1204 ( 3259 PWs) bands (ev): -1.5060 -1.5060 -0.4713 -0.4713 1.1235 1.1235 1.4242 1.4242 4.8683 4.8683 5.6441 5.6441 6.0820 6.0820 6.4490 6.4490 7.0858 7.0858 7.5885 7.5885 7.8534 7.8534 8.0629 8.0629 8.1370 8.1370 9.0945 9.0945 9.3493 9.3493 9.4705 9.4705 9.6088 9.6088 10.0924 10.0924 10.7993 10.7993 11.1116 11.1116 11.8136 11.8136 12.4296 12.4296 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 0.2175-0.1204 ( 3255 PWs) bands (ev): -1.1508 -1.1508 -0.7216 -0.7216 1.0470 1.0470 1.2224 1.2224 5.0417 5.0417 5.4465 5.4465 6.1344 6.1344 6.4249 6.4249 6.8394 6.8394 7.4598 7.4598 7.7622 7.7622 7.9716 7.9716 8.4723 8.4723 8.7811 8.7811 9.4367 9.4367 9.6027 9.6027 9.8446 9.8446 10.0420 10.0420 11.0199 11.0199 11.1716 11.1716 12.1981 12.1981 12.4451 12.4451 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 0.1087-0.1204 ( 3258 PWs) bands (ev): -0.4161 -0.4161 -0.3932 -0.3932 1.6092 1.6092 1.7427 1.7427 4.2488 4.2488 4.7287 4.7287 5.8780 5.8780 6.2321 6.2321 7.0602 7.0602 7.2098 7.2098 8.1253 8.1253 8.2917 8.2917 8.3324 8.3324 8.7403 8.7403 9.2406 9.2406 9.3536 9.3536 9.8308 9.8308 9.9939 9.9939 10.9072 10.9072 11.0090 11.0090 11.8031 11.8031 12.3630 12.3630 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 0.2175-0.1204 ( 3270 PWs) bands (ev): -0.3623 -0.3623 -0.3473 -0.3473 1.6548 1.6548 1.7388 1.7388 4.4577 4.4577 4.8422 4.8422 5.2381 5.2381 5.4118 5.4118 7.3233 7.3233 7.4088 7.4088 7.9886 7.9886 8.1385 8.1385 8.1750 8.1750 8.4780 8.4780 9.4679 9.4679 9.5256 9.5256 9.9532 9.9532 10.1185 10.1185 11.0558 11.0558 11.1144 11.1144 12.2158 12.2158 12.4189 12.4189 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 10.4639 ev ! total energy = -204.41355489 Ry Harris-Foulkes estimate = -204.41355489 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 5.44650007 Ry hartree contribution = 29.75516846 Ry xc contribution = -107.90926733 Ry ewald contribution = -131.70595608 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 14 iterations Writing output data file FeAs2.save init_run : 2.75s CPU 2.96s WALL ( 1 calls) electrons : 72.44s CPU 73.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.44s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 61.44s CPU 62.10s WALL ( 14 calls) sum_band : 9.96s CPU 10.08s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.98s CPU 0.98s WALL ( 15 calls) mix_rho : 0.05s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.15s WALL ( 1595 calls) cegterg : 58.95s CPU 59.50s WALL ( 770 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.84s WALL ( 770 calls) addusdens : 0.31s CPU 0.30s WALL ( 14 calls) Called by *egterg: h_psi : 42.92s CPU 44.30s WALL ( 2745 calls) s_psi : 3.26s CPU 3.27s WALL ( 2745 calls) g_psi : 0.04s CPU 0.07s WALL ( 1920 calls) cdiaghg : 9.89s CPU 8.86s WALL ( 2690 calls) cegterg:over : 1.78s CPU 1.75s WALL ( 1920 calls) cegterg:upda : 0.25s CPU 0.74s WALL ( 1920 calls) cegterg:last : 0.18s CPU 0.40s WALL ( 770 calls) Called by h_psi: h_psi:vloc : 38.88s CPU 39.83s WALL ( 2745 calls) h_psi:vnl : 4.01s CPU 4.41s WALL ( 2745 calls) add_vuspsi : 1.68s CPU 2.26s WALL ( 2745 calls) General routines calbec : 3.24s CPU 2.82s WALL ( 3515 calls) fft : 0.13s CPU 0.18s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 46.01s CPU 46.18s WALL ( 409348 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 40.31s CPU 33.51s WALL ( 409913 calls) PWSCF : 1m18.98s CPU 1m22.42s WALL This run was terminated on: 16:42:45 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=