Program PWSCF v.5.1.1 starts on 16Jul2015 at 15:40:14 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 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 38 24 7 1336 654 107 Max 39 25 8 1339 675 112 Sum 1245 779 229 42795 21263 3483 bravais-lattice index = 14 lattice parameter (alat) = 5.7761 a.u. unit-cell volume = 474.0964 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 306.0000 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)= 5.776136 celldm(2)= 1.521625 celldm(3)= 1.616764 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 1.521625 0.000000 ) a(3) = ( 0.000000 0.000000 1.616764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.657192 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618520 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Hf 12.00 178.49000 Hf( 1.00) Ir 9.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7608127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7608127 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7608127 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7608127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1237039), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2474078), wk = 0.0100000 k( 4) = ( 0.0000000 0.1314384 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1314384 0.1237039), wk = 0.0200000 k( 6) = ( 0.0000000 0.1314384 0.2474078), wk = 0.0200000 k( 7) = ( 0.0000000 0.2628768 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2628768 0.1237039), wk = 0.0200000 k( 9) = ( 0.0000000 0.2628768 0.2474078), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1237039), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2474078), wk = 0.0200000 k( 13) = ( 0.1250000 0.1314384 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1314384 0.1237039), wk = 0.0400000 k( 15) = ( 0.1250000 0.1314384 0.2474078), wk = 0.0400000 k( 16) = ( 0.1250000 0.2628768 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2628768 0.1237039), wk = 0.0400000 k( 18) = ( 0.1250000 0.2628768 0.2474078), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1237039), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2474078), wk = 0.0200000 k( 22) = ( 0.2500000 0.1314384 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1314384 0.1237039), wk = 0.0400000 k( 24) = ( 0.2500000 0.1314384 0.2474078), wk = 0.0400000 k( 25) = ( 0.2500000 0.2628768 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2628768 0.1237039), wk = 0.0400000 k( 27) = ( 0.2500000 0.2628768 0.2474078), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1237039), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2474078), wk = 0.0200000 k( 31) = ( 0.3750000 0.1314384 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1314384 0.1237039), wk = 0.0400000 k( 33) = ( 0.3750000 0.1314384 0.2474078), wk = 0.0400000 k( 34) = ( 0.3750000 0.2628768 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2628768 0.1237039), wk = 0.0400000 k( 36) = ( 0.3750000 0.2628768 0.2474078), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1237039), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2474078), wk = 0.0100000 k( 40) = ( -0.5000000 0.1314384 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1314384 0.1237039), wk = 0.0200000 k( 42) = ( -0.5000000 0.1314384 0.2474078), wk = 0.0200000 k( 43) = ( -0.5000000 0.2628768 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2628768 0.1237039), wk = 0.0200000 k( 45) = ( -0.5000000 0.2628768 0.2474078), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 42795 G-vectors FFT dimensions: ( 36, 50, 54) Smooth grid: 21263 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 180, 50) NL pseudopotentials 0.19 Mb ( 90, 136) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1339) G-vector shells 0.00 Mb ( 652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 180, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 41.99606, renormalised to 42.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -359.33253967 Ry Harris-Foulkes estimate = -359.42579238 Ry estimated scf accuracy < 0.23151363 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.4 total cpu time spent up to now is 18.2 secs total energy = -359.36051685 Ry Harris-Foulkes estimate = -359.38657813 Ry estimated scf accuracy < 0.10215827 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.7 secs total energy = -359.36405120 Ry Harris-Foulkes estimate = -359.37156715 Ry estimated scf accuracy < 0.01989990 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 2.7 total cpu time spent up to now is 27.8 secs total energy = -359.36619207 Ry Harris-Foulkes estimate = -359.36748733 Ry estimated scf accuracy < 0.00293100 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 4.4 total cpu time spent up to now is 34.3 secs total energy = -359.36719261 Ry Harris-Foulkes estimate = -359.36757376 Ry estimated scf accuracy < 0.00244337 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-06, avg # of iterations = 1.0 total cpu time spent up to now is 38.3 secs total energy = -359.36707901 Ry Harris-Foulkes estimate = -359.36728224 Ry estimated scf accuracy < 0.00077358 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 43.3 secs total energy = -359.36720674 Ry Harris-Foulkes estimate = -359.36720923 Ry estimated scf accuracy < 0.00000513 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.9 total cpu time spent up to now is 51.4 secs total energy = -359.36721757 Ry Harris-Foulkes estimate = -359.36721810 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 57.5 secs total energy = -359.36721793 Ry Harris-Foulkes estimate = -359.36721826 Ry estimated scf accuracy < 0.00000161 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.8 total cpu time spent up to now is 61.7 secs total energy = -359.36721800 Ry Harris-Foulkes estimate = -359.36721805 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-10, avg # of iterations = 3.8 total cpu time spent up to now is 67.7 secs total energy = -359.36721807 Ry Harris-Foulkes estimate = -359.36721807 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2675 PWs) bands (ev): -44.7802 -44.7802 -44.7612 -44.7612 -19.0870 -19.0870 -19.0120 -19.0120 -11.5732 -11.5732 -11.2924 -11.2924 -11.2090 -11.2090 -11.1495 -11.1495 8.1633 8.1633 11.0575 11.0575 11.4801 11.4801 11.7044 11.7044 11.7729 11.7729 13.8524 13.8524 14.2960 14.2960 14.4196 14.4196 14.9852 14.9852 15.6158 15.6158 16.0842 16.0842 16.2499 16.2499 16.8158 16.8158 17.5894 17.5894 18.2502 18.2502 18.6899 18.6899 19.3568 19.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1237 ( 2689 PWs) bands (ev): -44.7788 -44.7788 -44.7624 -44.7624 -19.0822 -19.0822 -19.0190 -19.0190 -11.5542 -11.5542 -11.3212 -11.3212 -11.2059 -11.2059 -11.1572 -11.1572 8.5235 8.5235 11.0623 11.0623 11.6427 11.6427 11.8275 11.8275 12.0080 12.0080 13.9192 13.9192 14.2493 14.2493 14.4980 14.4980 14.9356 14.9356 15.3276 15.3276 15.4743 15.4743 15.7703 15.7703 16.8359 16.8359 18.0533 18.0533 18.0861 18.0861 18.4616 18.4616 19.2852 19.2852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2474 ( 2666 PWs) bands (ev): -44.7757 -44.7757 -44.7652 -44.7652 -19.0704 -19.0704 -19.0332 -19.0332 -11.5063 -11.5063 -11.3845 -11.3845 -11.1968 -11.1968 -11.1729 -11.1729 9.4557 9.4557 10.6079 10.6079 12.0337 12.0337 12.0995 12.0995 12.6173 12.6173 13.6728 13.6728 14.0597 14.0597 14.3221 14.3221 14.7639 14.7639 14.7939 14.7939 15.1539 15.1539 15.8042 15.8042 16.6450 16.6450 17.8657 17.8657 17.9833 17.9833 18.4165 18.4165 18.6796 18.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1314-0.0000 ( 2665 PWs) bands (ev): -44.7781 -44.7781 -44.7627 -44.7627 -19.0815 -19.0815 -19.0206 -19.0206 -11.5541 -11.5541 -11.3294 -11.3294 -11.2047 -11.2047 -11.1583 -11.1583 8.5863 8.5863 11.1165 11.1165 11.5355 11.5355 11.8800 11.8800 12.2161 12.2161 14.0195 14.0195 14.2795 14.2795 14.4007 14.4007 15.0106 15.0106 15.2563 15.2563 15.5589 15.5589 15.6411 15.6411 17.0751 17.0751 17.5485 17.5485 18.1490 18.1490 18.3917 18.3917 19.4215 19.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1314 0.1237 ( 2666 PWs) bands (ev): -44.7769 -44.7769 -44.7637 -44.7637 -19.0777 -19.0777 -19.0264 -19.0264 -11.5422 -11.5422 -11.3583 -11.3583 -11.1995 -11.1995 -11.1589 -11.1589 8.9380 8.9380 11.2227 11.2227 11.7075 11.7075 12.0014 12.0014 12.3339 12.3339 13.9182 13.9182 14.2463 14.2463 14.4632 14.4632 14.7342 14.7342 15.1463 15.1463 15.6201 15.6201 15.9182 15.9182 16.1764 16.1764 17.6915 17.6915 17.8120 17.8120 18.2526 18.2526 19.4516 19.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1314 0.2474 ( 2666 PWs) bands (ev): -44.7744 -44.7744 -44.7659 -44.7659 -19.0688 -19.0688 -19.0386 -19.0386 -11.5104 -11.5104 -11.4158 -11.4158 -11.1857 -11.1857 -11.1671 -11.1671 9.8440 9.8440 10.9341 10.9341 12.1691 12.1691 12.2328 12.2328 12.7133 12.7133 13.4886 13.4886 13.9407 13.9407 14.3892 14.3892 14.8086 14.8086 15.0037 15.0037 15.3688 15.3688 15.8280 15.8280 16.3468 16.3468 17.2597 17.2597 17.4519 17.4519 17.7654 17.7654 18.7932 18.7932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2629-0.0000 ( 2674 PWs) bands (ev): -44.7730 -44.7730 -44.7671 -44.7671 -19.0655 -19.0655 -19.0422 -19.0422 -11.4976 -11.4976 -11.4127 -11.4127 -11.1952 -11.1952 -11.1779 -11.1779 9.6858 9.6858 10.8136 10.8136 11.9777 11.9777 12.2288 12.2288 12.8439 12.8439 13.3882 13.3882 14.2958 14.2958 14.4483 14.4483 14.7225 14.7225 14.9326 14.9326 15.3313 15.3313 15.7106 15.7106 16.7353 16.7353 17.1149 17.1149 17.8024 17.8024 18.3383 18.3383 19.1213 19.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2629 0.1237 ( 2661 PWs) bands (ev): -44.7725 -44.7725 -44.7674 -44.7674 -19.0646 -19.0646 -19.0450 -19.0450 -11.5029 -11.5029 -11.4345 -11.4345 -11.1858 -11.1858 -11.1695 -11.1695 10.0138 10.0138 11.0960 11.0960 12.0592 12.0592 12.3412 12.3412 12.8651 12.8651 13.2307 13.2307 14.2776 14.2776 14.4742 14.4742 14.8367 14.8367 15.0105 15.0105 15.4154 15.4154 15.7551 15.7551 16.2801 16.2801 16.9080 16.9080 17.4263 17.4263 17.8359 17.8359 19.1134 19.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2629 0.2474 ( 2656 PWs) bands (ev): -44.7714 -44.7714 -44.7682 -44.7682 -19.0624 -19.0624 -19.0507 -19.0507 -11.5062 -11.5062 -11.4716 -11.4716 -11.1690 -11.1690 -11.1615 -11.1615 10.8204 10.8204 11.5013 11.5013 12.2513 12.2513 12.5210 12.5210 12.8687 12.8687 13.0247 13.0247 14.0075 14.0075 14.4311 14.4311 14.9420 14.9420 14.9837 14.9837 15.6482 15.6482 15.9003 15.9003 16.0337 16.0337 16.4370 16.4370 16.8807 16.8807 17.0790 17.0790 18.6462 18.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2665 PWs) bands (ev): -44.7752 -44.7752 -44.7563 -44.7563 -19.1013 -19.1013 -19.0272 -19.0272 -11.5629 -11.5629 -11.2855 -11.2855 -11.2810 -11.2810 -11.2267 -11.2267 8.5477 8.5477 11.4599 11.4599 11.7957 11.7957 11.9095 11.9095 12.0087 12.0087 13.7391 13.7391 14.0748 14.0748 14.4948 14.4948 14.8335 14.8335 15.4417 15.4417 16.1521 16.1521 16.2733 16.2733 16.4958 16.4958 17.0858 17.0858 18.5574 18.5574 18.9873 18.9873 19.0608 19.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1237 ( 2677 PWs) bands (ev): -44.7738 -44.7738 -44.7576 -44.7576 -19.0963 -19.0963 -19.0337 -19.0337 -11.5432 -11.5432 -11.3124 -11.3124 -11.2787 -11.2787 -11.2329 -11.2329 8.8919 8.8919 11.4586 11.4586 11.9494 11.9494 12.1201 12.1201 12.1413 12.1413 13.7695 13.7695 14.0940 14.0940 14.3250 14.3250 14.7661 14.7661 15.1690 15.1690 15.3865 15.3865 15.6245 15.6245 16.9940 16.9940 17.7425 17.7425 18.4179 18.4179 18.7523 18.7523 19.0494 19.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2474 ( 2674 PWs) bands (ev): -44.7708 -44.7708 -44.7604 -44.7604 -19.0843 -19.0843 -19.0477 -19.0477 -11.4942 -11.4942 -11.3742 -11.3742 -11.2696 -11.2696 -11.2466 -11.2466 9.7999 9.7999 10.9773 10.9773 12.3389 12.3389 12.4328 12.4328 12.6893 12.6893 13.4681 13.4681 13.9538 13.9538 14.2005 14.2005 14.4197 14.4197 14.6279 14.6279 14.7443 14.7443 15.3803 15.3803 17.4381 17.4381 18.2206 18.2206 18.2698 18.2698 18.4699 18.4699 18.8674 18.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1314-0.0000 ( 2668 PWs) bands (ev): -44.7732 -44.7732 -44.7580 -44.7580 -19.0954 -19.0954 -19.0354 -19.0354 -11.5430 -11.5430 -11.3248 -11.3248 -11.2725 -11.2725 -11.2330 -11.2330 8.9478 8.9478 11.5008 11.5008 11.8211 11.8211 12.1827 12.1827 12.3575 12.3575 13.8236 13.8236 14.1516 14.1516 14.2725 14.2725 14.7995 14.7995 15.1224 15.1224 15.3758 15.3758 15.6028 15.6028 17.0969 17.0969 17.3877 17.3877 18.3960 18.3960 18.6853 18.6853 19.2764 19.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1314 0.1237 ( 2663 PWs) bands (ev): -44.7720 -44.7720 -44.7590 -44.7590 -19.0915 -19.0915 -19.0407 -19.0407 -11.5313 -11.5313 -11.3543 -11.3543 -11.2683 -11.2683 -11.2284 -11.2284 9.2774 9.2774 11.5871 11.5871 11.9966 11.9966 12.2919 12.2919 12.4434 12.4434 13.7005 13.7005 14.0820 14.0820 14.2920 14.2920 14.5599 14.5599 14.8576 14.8576 15.4458 15.4458 15.9077 15.9077 16.3069 16.3069 17.8021 17.8021 18.0919 18.0919 18.3800 18.3800 19.2702 19.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1314 0.2474 ( 2672 PWs) bands (ev): -44.7696 -44.7696 -44.7612 -44.7612 -19.0821 -19.0821 -19.0525 -19.0525 -11.5003 -11.5003 -11.4108 -11.4108 -11.2527 -11.2527 -11.2337 -11.2337 10.1433 10.1433 11.2499 11.2499 12.4548 12.4548 12.5405 12.5405 12.7395 12.7395 13.3252 13.3252 13.7419 13.7419 14.2955 14.2955 14.4342 14.4342 14.7416 14.7416 14.9652 14.9652 15.5293 15.5293 16.9857 16.9857 17.5980 17.5980 17.7015 17.7015 18.0078 18.0078 19.0009 19.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2629-0.0000 ( 2657 PWs) bands (ev): -44.7682 -44.7682 -44.7624 -44.7624 -19.0787 -19.0787 -19.0556 -19.0556 -11.4854 -11.4854 -11.4028 -11.4028 -11.2641 -11.2641 -11.2483 -11.2483 10.0140 10.0140 11.1780 11.1780 12.2356 12.2356 12.5582 12.5582 12.9707 12.9707 13.3353 13.3353 13.9906 13.9906 14.1779 14.1779 14.5204 14.5204 14.5911 14.5911 14.9182 14.9182 15.3724 15.3724 17.1647 17.1647 17.2808 17.2808 18.4364 18.4364 18.6265 18.6265 19.3192 19.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8150 0.8150 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2629 0.1237 ( 2663 PWs) bands (ev): -44.7677 -44.7677 -44.7627 -44.7627 -19.0777 -19.0777 -19.0583 -19.0583 -11.4930 -11.4930 -11.4281 -11.4281 -11.2518 -11.2518 -11.2345 -11.2345 10.3024 10.3024 11.4152 11.4152 12.2765 12.2765 12.6716 12.6716 12.9280 12.9280 13.1297 13.1297 13.9636 13.9636 14.2158 14.2158 14.5359 14.5359 14.8075 14.8075 15.0336 15.0336 15.4296 15.4296 16.6550 16.6550 17.1540 17.1540 17.8966 17.8966 18.1624 18.1624 19.1719 19.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2629 0.2474 ( 2668 PWs) bands (ev): -44.7667 -44.7667 -44.7635 -44.7635 -19.0751 -19.0751 -19.0638 -19.0638 -11.4992 -11.4992 -11.4673 -11.4673 -11.2302 -11.2302 -11.2216 -11.2216 11.0293 11.0293 11.7436 11.7436 12.3390 12.3390 12.6741 12.6741 12.8719 12.8719 13.0301 13.0301 13.7761 13.7761 14.3033 14.3033 14.6272 14.6272 14.9056 14.9056 15.0739 15.0739 15.4154 15.4154 16.3645 16.3645 16.7967 16.7967 17.2587 17.2587 17.5586 17.5586 19.0054 19.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2675 PWs) bands (ev): -44.7632 -44.7632 -44.7447 -44.7447 -19.1368 -19.1368 -19.0651 -19.0651 -11.5385 -11.5385 -11.4538 -11.4538 -11.4062 -11.4062 -11.2625 -11.2625 9.6102 9.6102 12.2678 12.2678 12.5285 12.5285 12.5716 12.5716 12.7026 12.7026 13.5119 13.5119 13.6446 13.6446 14.5035 14.5035 14.5896 14.5896 15.1322 15.1322 15.8830 15.8830 16.0428 16.0428 16.1493 16.1493 16.5506 16.5506 18.2979 18.2979 19.1054 19.1054 19.1988 19.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1237 ( 2665 PWs) bands (ev): -44.7618 -44.7618 -44.7460 -44.7460 -19.1310 -19.1310 -19.0707 -19.0707 -11.5168 -11.5168 -11.4496 -11.4496 -11.4105 -11.4105 -11.2869 -11.2869 9.8916 9.8916 12.4072 12.4072 12.4600 12.4600 12.6711 12.6711 12.8184 12.8184 13.4560 13.4560 13.6766 13.6766 14.1915 14.1915 14.4265 14.4265 14.8251 14.8251 15.0909 15.0909 15.4012 15.4012 16.9883 16.9883 17.3743 17.3743 18.4058 18.4058 18.8389 18.8389 19.2351 19.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2474 ( 2663 PWs) bands (ev): -44.7591 -44.7591 -44.7486 -44.7486 -19.1181 -19.1181 -19.0834 -19.0834 -11.4654 -11.4654 -11.4404 -11.4404 -11.4204 -11.4204 -11.3427 -11.3427 10.6802 10.6802 11.8829 11.8829 12.7511 12.7511 12.9108 12.9108 13.0422 13.0422 13.2018 13.2018 13.6419 13.6419 13.9326 13.9326 14.0886 14.0886 14.2405 14.2405 14.5569 14.5569 14.8713 14.8713 17.6675 17.6675 18.4323 18.4323 18.7377 18.7377 19.0637 19.0637 19.3699 19.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1314-0.0000 ( 2665 PWs) bands (ev): -44.7613 -44.7613 -44.7464 -44.7464 -19.1298 -19.1298 -19.0718 -19.0718 -11.5178 -11.5178 -11.4512 -11.4512 -11.4075 -11.4075 -11.2881 -11.2881 9.9250 9.9250 12.3592 12.3592 12.5155 12.5155 12.7437 12.7437 12.8491 12.8491 13.5160 13.5160 13.7611 13.7611 14.2138 14.2138 14.3653 14.3653 14.7626 14.7626 14.9069 14.9069 15.5721 15.5721 16.7675 16.7675 17.3617 17.3617 18.4917 18.4917 19.0680 19.0680 19.1489 19.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1314 0.1237 ( 2670 PWs) bands (ev): -44.7603 -44.7603 -44.7474 -44.7474 -19.1253 -19.1253 -19.0765 -19.0765 -11.5142 -11.5142 -11.4431 -11.4431 -11.4105 -11.4105 -11.2986 -11.2986 10.1646 10.1646 12.3798 12.3798 12.4439 12.4439 12.7157 12.7157 13.0226 13.0226 13.4054 13.4054 13.7571 13.7571 14.0209 14.0209 14.2475 14.2475 14.4828 14.4828 15.1654 15.1654 15.7193 15.7193 16.2912 16.2912 17.7544 17.7544 18.4191 18.4191 18.7887 18.7887 19.1287 19.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1314 0.2474 ( 2659 PWs) bands (ev): -44.7580 -44.7580 -44.7496 -44.7496 -19.1149 -19.1149 -19.0868 -19.0868 -11.4988 -11.4988 -11.4600 -11.4600 -11.3846 -11.3846 -11.3255 -11.3255 10.8337 10.8337 11.8423 11.8423 12.5673 12.5673 12.7259 12.7259 13.1533 13.1533 13.3331 13.3331 13.6490 13.6490 13.9840 13.9840 14.1520 14.1520 14.3645 14.3645 14.7090 14.7090 15.2142 15.2142 16.9584 16.9584 18.1853 18.1853 18.4390 18.4390 18.9328 18.9328 19.0901 19.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2629-0.0000 ( 2661 PWs) bands (ev): -44.7566 -44.7566 -44.7509 -44.7509 -19.1117 -19.1117 -19.0896 -19.0896 -11.4706 -11.4706 -11.4474 -11.4474 -11.4025 -11.4025 -11.3505 -11.3505 10.8314 10.8314 12.0621 12.0621 12.6509 12.6509 13.0813 13.0813 13.1260 13.1260 13.3358 13.3358 13.7222 13.7222 13.8122 13.8122 13.9559 13.9559 14.2190 14.2190 14.3958 14.3958 14.8401 14.8401 17.5500 17.5500 17.9398 17.9398 19.0090 19.0090 19.0782 19.0782 19.2088 19.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2629 0.1237 ( 2660 PWs) bands (ev): -44.7562 -44.7562 -44.7513 -44.7513 -19.1101 -19.1101 -19.0915 -19.0915 -11.4972 -11.4972 -11.4662 -11.4662 -11.3758 -11.3758 -11.3312 -11.3312 10.9488 10.9488 12.0018 12.0018 12.4802 12.4802 12.6243 12.6243 13.3197 13.3197 13.4437 13.4437 13.7010 13.7010 13.8967 13.8967 14.1506 14.1506 14.3122 14.3122 14.7010 14.7010 15.0628 15.0628 17.0261 17.0261 17.6508 17.6508 18.6449 18.6449 18.8560 18.8560 19.1201 19.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2629 0.2474 ( 2663 PWs) bands (ev): -44.7553 -44.7553 -44.7521 -44.7521 -19.1064 -19.1064 -19.0957 -19.0957 -11.5161 -11.5161 -11.4998 -11.4998 -11.3374 -11.3374 -11.3160 -11.3160 11.3101 11.3101 11.8906 11.8906 12.0963 12.0963 12.2840 12.2840 13.4059 13.4059 13.5492 13.5492 13.7392 13.7392 14.0300 14.0300 14.1946 14.1946 14.3916 14.3916 15.0824 15.0824 15.6536 15.6536 16.3321 16.3321 17.1967 17.1967 18.3816 18.3816 18.7495 18.7495 19.3735 19.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2954 0.2954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2654 PWs) bands (ev): -44.7511 -44.7511 -44.7331 -44.7331 -19.1730 -19.1730 -19.1040 -19.1040 -11.6163 -11.6163 -11.5756 -11.5756 -11.5128 -11.5128 -11.2410 -11.2410 11.0802 11.0802 12.7087 12.7087 13.0966 13.0966 13.2120 13.2120 13.2235 13.2235 13.3592 13.3592 13.8191 13.8191 14.3482 14.3482 14.7063 14.7063 14.8417 14.8417 15.3461 15.3461 15.8287 15.8287 15.8626 15.8626 16.8196 16.8196 17.4446 17.4446 18.4119 18.4119 18.7882 18.7882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1237 ( 2640 PWs) bands (ev): -44.7499 -44.7499 -44.7343 -44.7343 -19.1666 -19.1666 -19.1088 -19.1088 -11.6109 -11.6109 -11.5775 -11.5775 -11.4891 -11.4891 -11.2635 -11.2635 11.2022 11.2022 12.6735 12.6735 12.8305 12.8305 12.9827 12.9827 13.2143 13.2143 13.3791 13.3791 13.8974 13.8974 14.2138 14.2138 14.5331 14.5331 14.6580 14.6580 14.9452 14.9452 15.3586 15.3586 16.4610 16.4610 17.5448 17.5448 17.7493 17.7493 18.4973 18.4973 19.0657 19.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2474 ( 2656 PWs) bands (ev): -44.7474 -44.7474 -44.7369 -44.7369 -19.1532 -19.1532 -19.1204 -19.1204 -11.6000 -11.6000 -11.5830 -11.5830 -11.4343 -11.4343 -11.3172 -11.3172 11.6081 11.6081 12.3460 12.3460 12.5205 12.5205 12.7614 12.7614 12.9334 12.9334 13.4886 13.4886 13.8275 13.8275 13.9317 13.9317 14.2991 14.2991 14.4353 14.4353 14.8349 14.8349 15.1223 15.1223 17.0431 17.0431 18.3541 18.3541 18.4833 18.4833 18.8190 18.8190 19.1762 19.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1314-0.0000 ( 2655 PWs) bands (ev): -44.7494 -44.7494 -44.7348 -44.7348 -19.1651 -19.1651 -19.1094 -19.1094 -11.6101 -11.6101 -11.5805 -11.5805 -11.4816 -11.4816 -11.2647 -11.2647 11.1959 11.1959 12.5964 12.5964 12.9340 12.9340 13.0625 13.0625 13.2171 13.2171 13.3508 13.3508 14.0432 14.0432 14.2217 14.2217 14.2874 14.2874 14.6640 14.6640 14.8281 14.8281 15.3951 15.3951 16.4997 16.4997 17.5081 17.5081 17.7795 17.7795 18.5125 18.5125 18.6464 18.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1314 0.1237 ( 2662 PWs) bands (ev): -44.7485 -44.7485 -44.7358 -44.7358 -19.1601 -19.1601 -19.1133 -19.1133 -11.6115 -11.6115 -11.5842 -11.5842 -11.4567 -11.4567 -11.2792 -11.2792 11.2167 11.2167 12.3265 12.3265 12.6521 12.6521 12.8882 12.8882 13.2236 13.2236 13.3337 13.3337 13.7694 13.7694 13.9124 13.9124 14.6342 14.6342 14.8479 14.8479 15.0617 15.0617 15.7090 15.7090 16.2762 16.2762 17.7269 17.7269 18.0723 18.0723 18.3990 18.3990 19.3931 19.3931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1314 0.2474 ( 2658 PWs) bands (ev): -44.7464 -44.7464 -44.7379 -44.7379 -19.1489 -19.1489 -19.1225 -19.1225 -11.6074 -11.6074 -11.5941 -11.5941 -11.4054 -11.4054 -11.3154 -11.3154 11.4050 11.4050 11.8999 11.8999 12.2568 12.2568 12.4347 12.4347 13.1053 13.1053 13.3906 13.3906 13.6061 13.6061 14.0758 14.0758 14.5507 14.5507 15.0496 15.0496 15.1735 15.1735 15.4304 15.4304 17.0192 17.0192 18.3376 18.3376 18.6201 18.6201 18.7596 18.7596 19.2268 19.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2629-0.0000 ( 2666 PWs) bands (ev): -44.7450 -44.7450 -44.7394 -44.7394 -19.1460 -19.1460 -19.1246 -19.1246 -11.5974 -11.5974 -11.5871 -11.5871 -11.4103 -11.4103 -11.3282 -11.3282 11.6268 11.6268 12.3031 12.3031 12.6136 12.6136 12.7329 12.7329 13.2707 13.2707 13.4093 13.4093 13.6857 13.6857 13.9420 13.9420 14.0490 14.0490 14.2896 14.2896 14.9106 14.9106 14.9667 14.9667 17.5162 17.5162 17.9890 17.9890 18.6024 18.6024 18.6933 18.6933 18.8631 18.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2629 0.1237 ( 2662 PWs) bands (ev): -44.7446 -44.7446 -44.7398 -44.7398 -19.1438 -19.1438 -19.1258 -19.1258 -11.6063 -11.6063 -11.5951 -11.5951 -11.3898 -11.3898 -11.3239 -11.3239 11.4526 11.4526 12.0273 12.0273 12.1660 12.1660 12.3016 12.3016 13.2307 13.2307 13.4185 13.4185 13.6232 13.6232 13.8780 13.8780 14.5476 14.5476 15.0334 15.0334 15.1809 15.1809 15.3581 15.3581 17.2792 17.2792 17.9018 17.9018 18.6640 18.6640 18.7852 18.7852 19.2684 19.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2629 0.2474 ( 2649 PWs) bands (ev): -44.7439 -44.7439 -44.7406 -44.7406 -19.1389 -19.1389 -19.1288 -19.1288 -11.6152 -11.6152 -11.6095 -11.6095 -11.3549 -11.3549 -11.3225 -11.3225 11.3266 11.3266 11.6075 11.6075 11.7200 11.7200 11.8396 11.8396 13.1540 13.1540 13.3140 13.3140 13.5234 13.5234 13.7774 13.7774 15.2815 15.2815 15.4760 15.4760 15.7413 15.7413 16.3886 16.3886 16.9144 16.9144 17.8216 17.8216 18.9288 18.9288 19.1378 19.1378 19.5023 19.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2640 PWs) bands (ev): -44.7460 -44.7460 -44.7282 -44.7282 -19.1883 -19.1883 -19.1204 -19.1204 -11.6807 -11.6807 -11.6429 -11.6429 -11.5025 -11.5025 -11.2321 -11.2321 12.1854 12.1854 12.9511 12.9511 12.9673 12.9673 13.0495 13.0495 13.2161 13.2161 13.4692 13.4692 13.8353 13.8353 14.3423 14.3423 14.6126 14.6126 14.9783 14.9783 15.6777 15.6777 15.7136 15.7136 15.9918 15.9918 16.8192 16.8192 17.0568 17.0568 18.1414 18.1414 18.3425 18.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1237 ( 2644 PWs) bands (ev): -44.7449 -44.7449 -44.7294 -44.7294 -19.1819 -19.1819 -19.1251 -19.1251 -11.6750 -11.6750 -11.6440 -11.6440 -11.4781 -11.4781 -11.2539 -11.2539 12.1439 12.1439 12.5513 12.5513 12.7487 12.7487 12.9107 12.9107 13.0798 13.0798 13.3312 13.3312 14.0992 14.0992 14.3646 14.3646 14.5199 14.5199 14.6694 14.6694 15.3042 15.3042 15.8527 15.8527 16.3138 16.3138 17.3340 17.3340 17.4661 17.4661 18.1663 18.1663 18.8615 18.8615 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 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 0.2474 ( 2650 PWs) bands (ev): -44.7425 -44.7425 -44.7320 -44.7320 -19.1679 -19.1679 -19.1362 -19.1362 -11.6632 -11.6632 -11.6482 -11.6482 -11.4219 -11.4219 -11.3061 -11.3061 12.0702 12.0702 12.1844 12.1844 12.4091 12.4091 12.5506 12.5506 12.8787 12.8787 13.4813 13.4813 13.8163 13.8163 14.1936 14.1936 14.3188 14.3188 14.8544 14.8544 15.1459 15.1459 16.1094 16.1094 16.8198 16.8198 17.7916 17.7916 17.9945 17.9945 18.3714 18.3714 18.9725 18.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1314 0.0000 ( 2652 PWs) bands (ev): -44.7445 -44.7445 -44.7300 -44.7300 -19.1801 -19.1801 -19.1253 -19.1253 -11.6737 -11.6737 -11.6446 -11.6446 -11.4718 -11.4718 -11.2545 -11.2545 12.1008 12.1008 12.5444 12.5444 12.6146 12.6146 13.0724 13.0724 13.2275 13.2275 13.2763 13.2763 14.0151 14.0151 14.2663 14.2663 14.4429 14.4429 14.8808 14.8808 15.1435 15.1435 15.7104 15.7104 16.5197 16.5197 17.3221 17.3221 17.4860 17.4860 18.1699 18.1699 18.1914 18.1914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1314 0.1237 ( 2664 PWs) bands (ev): -44.7436 -44.7436 -44.7310 -44.7310 -19.1749 -19.1749 -19.1290 -19.1290 -11.6723 -11.6723 -11.6472 -11.6472 -11.4479 -11.4479 -11.2689 -11.2689 11.8859 11.8859 12.1010 12.1010 12.5201 12.5201 12.8336 12.8336 13.1693 13.1693 13.2492 13.2492 13.6768 13.6768 13.9168 13.9168 14.6666 14.6666 15.3576 15.3576 15.6936 15.6936 16.1099 16.1099 16.3265 16.3265 17.4932 17.4932 17.8632 17.8632 18.0715 18.0715 19.0462 19.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1314 0.2474 ( 2654 PWs) bands (ev): -44.7416 -44.7416 -44.7331 -44.7331 -19.1633 -19.1633 -19.1376 -19.1376 -11.6661 -11.6661 -11.6544 -11.6544 -11.3965 -11.3965 -11.3052 -11.3052 11.6520 11.6520 11.7904 11.7904 12.0360 12.0360 12.2757 12.2757 13.0939 13.0939 13.2860 13.2860 13.4669 13.4669 14.0086 14.0086 14.6731 14.6731 15.4313 15.4313 16.1529 16.1529 16.4654 16.4654 17.2063 17.2063 17.7607 17.7607 17.9835 17.9835 18.7280 18.7280 18.8947 18.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1716 0.1716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2629 0.0000 ( 2678 PWs) bands (ev): -44.7402 -44.7402 -44.7347 -44.7347 -19.1606 -19.1606 -19.1397 -19.1397 -11.6592 -11.6592 -11.6488 -11.6488 -11.3986 -11.3986 -11.3161 -11.3161 12.0236 12.0236 12.1449 12.1449 12.3059 12.3059 12.5722 12.5722 13.2249 13.2249 13.4138 13.4138 13.7265 13.7265 13.9781 13.9781 14.2512 14.2512 14.4240 14.4240 15.5333 15.5333 15.8830 15.8830 17.4611 17.4611 17.7321 17.7321 17.9389 17.9389 18.0853 18.0853 18.5737 18.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2629 0.1237 ( 2668 PWs) bands (ev): -44.7399 -44.7399 -44.7351 -44.7351 -19.1580 -19.1580 -19.1406 -19.1406 -11.6638 -11.6638 -11.6540 -11.6540 -11.3805 -11.3805 -11.3133 -11.3133 11.7039 11.7039 11.8158 11.8158 12.0128 12.0128 12.1261 12.1261 13.1110 13.1110 13.3457 13.3457 13.4521 13.4521 13.8044 13.8044 14.6987 14.6987 15.4249 15.4249 16.1645 16.1645 16.4785 16.4785 17.4043 17.4043 17.7490 17.7490 17.8746 17.8746 18.5053 18.5053 18.8986 18.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2629 0.2474 ( 2646 PWs) bands (ev): -44.7392 -44.7392 -44.7359 -44.7359 -19.1526 -19.1526 -19.1429 -19.1429 -11.6683 -11.6683 -11.6637 -11.6637 -11.3476 -11.3476 -11.3140 -11.3140 11.3197 11.3197 11.4368 11.4368 11.5776 11.5776 11.6367 11.6367 13.0101 13.0101 13.1516 13.1516 13.3110 13.3110 13.6028 13.6028 15.6350 15.6350 16.3160 16.3160 17.1794 17.1794 17.3408 17.3408 17.5817 17.5817 17.7828 17.7828 17.8833 17.8833 18.5115 18.5115 19.5211 19.5211 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 0.5994 0.5994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1849 ev ! total energy = -359.36721807 Ry Harris-Foulkes estimate = -359.36721807 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.75995588 Ry hartree contribution = 30.69265288 Ry xc contribution = -130.09619647 Ry ewald contribution = -261.72348676 Ry smearing contrib. (-TS) = -0.00014360 Ry convergence has been achieved in 12 iterations Writing output data file HfIr.save init_run : 2.54s CPU 2.71s WALL ( 1 calls) electrons : 67.19s CPU 67.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 2.24s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 56.24s CPU 56.60s WALL ( 13 calls) sum_band : 9.28s CPU 9.38s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.61s CPU 1.62s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 1215 calls) cegterg : 53.68s CPU 54.01s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.95s CPU 1.14s WALL ( 585 calls) addusdens : 0.54s CPU 0.54s WALL ( 13 calls) Called by *egterg: h_psi : 36.70s CPU 37.78s WALL ( 2257 calls) s_psi : 3.92s CPU 3.88s WALL ( 2257 calls) g_psi : 0.06s CPU 0.07s WALL ( 1627 calls) cdiaghg : 9.87s CPU 10.04s WALL ( 2167 calls) cegterg:over : 1.57s CPU 1.34s WALL ( 1627 calls) cegterg:upda : 0.34s CPU 0.44s WALL ( 1627 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 32.80s CPU 33.59s WALL ( 2257 calls) h_psi:vnl : 3.88s CPU 4.15s WALL ( 2257 calls) add_vuspsi : 1.81s CPU 2.41s WALL ( 2257 calls) General routines calbec : 2.72s CPU 2.22s WALL ( 2842 calls) fft : 0.13s CPU 0.17s WALL ( 397 calls) ffts : 0.05s CPU 0.03s WALL ( 104 calls) fftw : 38.61s CPU 38.94s WALL ( 370060 calls) interpolate : 0.06s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 30.24s CPU 26.45s WALL ( 370561 calls) PWSCF : 1m13.32s CPU 1m15.54s WALL This run was terminated on: 15:41:29 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=